 1.0 Version
**************************************************
     The number of configurations
--------------------------------------------------
        790
**************************************************
     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
--------------------------------------------------
       168    97   773
**************************************************
     Basis set for La
--------------------------------------------------
         55      8
        105      5
         14      8
         25      4
         65      8
         40      5
        125      6
         14      6
         63      8
         62      5
        100      7
         57      7
         14      4
        115      7
         14      2
         13      1
        740      8
         55      6
         19      4
         20      1
         60      1
         24      3
         85      8
        470      3
         30      3
         45      7
        125      3
         35      3
         37      5
        110      4
         39      1
        110      3
         40      2
        105      4
        123      6
         42      2
         45      6
         45      4
         45      1
         45      2
        180      2
         48      4
         48      6
        105      3
         50      1
         49      5
         55      5
         55      4
         52      2
         52      3
        633      7
         60      8
         60      7
         55      1
         54      7
        413      6
         60      6
         54      2
         53      8
         60      5
         60      3
         60      2
        124      3
         72      4
         72      8
         80      7
         75      5
         74      7
         75      4
         80      6
         80      5
        201      7
         85      7
         79      1
         79      2
         79      4
         80      3
        100      5
         79      8
         85      6
         85      5
         82      1
         85      4
         85      3
         85      2
         85      1
         83      2
        100      4
        375      4
         90      8
         90      7
         95      8
         90      5
         90      4
         95      7
         90      2
         90      1
         89      6
         88      3
         95      6
         95      5
         95      4
         95      3
         95      2
         95      1
        100      3
        100      1
        105      1
        630      7
        115      5
        115      4
        108      5
        120      4
        115      1
        120      3
        113      7
        113      3
        113      5
        116      5
        171      8
        172      8
        175      8
        176      2
        177      2
        190      6
        199      7
        295      1
        212      5
        215      5
        214      5
        216      6
        217      6
        232      6
        233      6
        234      6
        280      6
        287      5
        288      5
        294      1
        350      8
        353      8
        352      8
        373      4
        374      4
        411      6
        412      6
        425      5
        426      5
        427      5
        451      4
        452      4
        453      4
        469      3
        471      3
        472      3
        549      7
        550      7
        551      7
        552      7
        576      3
        626      7
        627      7
        628      7
        629      7
        635      7
        634      7
        738      8
        739      8
**************************************************
     Basis set for Mn
--------------------------------------------------
        127     12
          1     10
        165     12
         90      9
        125     11
        135     16
         14     16
          1     16
         14     14
        145     12
        140     16
         14     13
         14      9
         13     12
         14     11
         14     10
         21     10
         45     14
         76     16
         88      9
        309     15
        114     12
        115     13
        122     12
        140      9
        124     11
        124     12
        126     12
        132     12
        775     15
        134     12
        135      9
        136      9
        136     16
        139     16
        137     12
        139     12
        138      9
        650     15
        138     13
        192     13
        142     13
        774     15
        144     13
        146     12
        147     12
        150     12
        149     12
        164     12
        166     12
        187     16
        188     16
        190     13
        191     13
        219     16
        220     16
        261     16
        262     16
        265     16
        264     16
        278     13
        279     13
        307     15
        308     15
        318     11
        319     11
        320     11
        326     12
        373     10
        374     10
        375     10
        405     10
        454     12
        455     12
        456     12
        459     12
        458     12
        498     14
        499     14
        500     14
        542     15
        559      9
        651     15
        652     15
        684     11
        684     15
        685     11
        685     15
        729     10
        730     10
        749     11
        750     11
        771     15
        772     15
        772     16
        773     15
        773     16
**************************************************
     Basis set for O 
--------------------------------------------------
         14     40
         14     39
         14     38
         14     37
         14     35
         14     34
         14     33
         14     32
         14     31
         14     30
         14     29
        300     22
         25     32
        125     38
         25     26
         55     40
        100     37
        580     40
        125     27
        133     21
        270     30
        345     23
        109     30
        415     18
         28     20
         14     28
         14     27
         20     38
        120     32
         25     25
        105     39
         25     22
        299     22
         50     36
         95     38
         45     31
         14     25
         14     24
         35     31
         14     22
         20     35
         14     20
         14     19
         20     33
         15     23
         14     18
         14     17
        770     25
         23     19
         70     36
        320     28
         17     26
        143     30
        610     20
         18     19
         20     27
        575     19
        430     38
        495     28
         80     38
        574     33
         18     31
        131     21
        485     22
        100     23
         20     23
         19     20
         25     19
         20     22
         20     21
        445     35
        115     37
        255     21
        125     25
         24     20
        163     17
         45     29
         39     19
         21     31
         21     32
        670     36
         35     17
         33     17
         34     35
        105     37
        285     18
         36     22
         41     19
         44     30
        720     40
         46     20
         47     19
         50     35
         47     29
         48     17
         60     37
         48     23
         60     36
         49     20
         75     37
         49     24
         49     30
         55     35
         96     36
         50     21
         50     23
         90     40
         55     34
         55     33
         55     32
         60     31
        585     40
         55     30
        395     35
        290     33
         55     27
        410     25
         55     26
         53     26
         55     24
         53     31
         53     32
         55     23
         55     20
         53     37
         55     19
        230     40
        124     26
         57     39
         55     18
         90     39
        325     25
         55     17
         54     39
         60     24
        365     19
         54     36
        627     37
         90     38
         58     30
         66     24
         67     30
         70     30
         68     36
        130     23
         72     33
         75     33
         74     40
        330     38
         76     40
         78     23
         79     17
         85     38
         79     29
         79     35
         85     35
        240     32
         80     24
         90     37
         85     29
        590     34
         90     35
         82     23
         85     26
         90     34
        555     25
         85     24
         85     23
        335     27
         83     25
         85     22
         85     21
        185     30
         90     32
         84     18
         84     19
         85     17
         95     35
        450     38
         84     28
         84     39
         84     32
        260     23
         86     18
         86     19
         90     28
         95     30
         95     29
         86     28
         90     25
         95     27
         90     23
         90     22
         90     21
         87     20
         87     21
        520     21
        645     23
         87     24
         90     19
        405     22
         90     18
        655     29
         90     17
         96     23
        580     36
         87     40
         89     31
        205     32
        305     40
         95     25
         89     27
         89     26
         95     24
        535     37
         95     18
         92     23
         88     33
         88     30
         94     37
         94     36
        355     36
         94     31
         94     26
        295     23
         94     20
         93     19
         93     32
         93     29
         91     33
        106     25
         93     30
        475     24
        620     19
        102     25
        105     24
        103     24
        105     23
        112     24
        113     20
        115     36
        113     26
        113     31
        113     36
        735     23
        570     21
        114     23
        115     31
        114     25
        115     30
        695     36
        115     26
        564     31
        315     33
        785     17
        115     17
        115     18
        115     19
        115     20
        120     25
        115     24
        120     23
        120     21
        118     24
        117     36
        405     20
        117     25
        121     38
        122     26
        125     23
        123     23
        128     23
        124     32
        725     35
        124     25
        141     30
        151     28
        152     20
        155     20
        790     19
        156     35
        160     35
        159     35
        161     29
        162     17
        167     20
        168     20
        169     24
        170     24
        181     22
        182     22
        183     24
        184     30
        186     21
        187     40
        188     40
        189     34
        198     34
        191     23
        194     34
        375     35
        192     34
        193     23
        193     34
        197     34
        202     27
        203     27
        204     32
        205     20
        206     19
        207     19
        210     34
        209     19
        211     34
        218     25
        221     39
        222     23
        225     23
        226     19
        310     35
        228     19
        229     19
        231     40
        235     32
        236     32
        254     34
        238     32
        239     32
        245     23
        244     23
        243     32
        243     40
        246     37
        750     24
        248     37
        249     31
        251     31
        252     34
        560     29
        256     21
        257     21
        258     23
        259     23
        262     39
        265     39
        264     39
        266     35
        267     35
        268     32
        269     30
        275     29
        272     30
        273     30
        274     29
        276     30
        277     30
        280     30
        281     40
        282     26
        282     40
        283     26
        283     40
        284     18
        286     18
        289     33
        291     20
        292     23
        293     23
        294     17
        294     23
        295     17
        296     17
        297     17
        297     19
        298     17
        298     19
        301     22
        302     30
        303     30
        304     36
        306     40
        311     35
        312     33
        424     33
        423     24
        316     33
        317     25
        318     25
        318     28
        319     25
        319     28
        321     26
        755     38
        323     26
        324     26
        326     25
        327     27
        440     26
        328     38
        329     27
        329     38
        330     27
        331     38
        332     38
        728     20
        334     38
        336     27
        337     27
        338     36
        339     36
        340     33
        341     33
        342     33
        343     23
        344     23
        346     27
        347     27
        349     27
        354     36
        356     31
        357     31
        358     30
        359     30
        360     23
        361     23
        362     23
        363     28
        364     28
        366     19
        367     20
        368     20
        375     32
        370     20
        371     20
        372     32
        374     32
        376     33
        377     27
        480     25
        379     27
        380     27
        381     27
        382     27
        382     38
        383     27
        384     24
        385     24
        386     24
        387     19
        388     19
        394     35
        391     19
        392     19
        393     35
        396     22
        397     20
        398     20
        401     20
        402     20
        403     20
        403     22
        404     20
        404     22
        406     35
        407     35
        408     28
        409     28
        411     38
        412     38
        413     38
        414     18
        416     25
        420     25
        419     25
        421     25
        422     24
        428     38
        625     26
        435     38
        432     38
        434     38
        436     22
        437     22
        438     26
        439     26
        441     32
        442     32
        443     32
        444     35
        446     32
        447     32
        448     38
        449     38
        460     17
        461     17
        462     17
        463     26
        464     26
        465     23
        466     23
        467     17
        468     17
        468     31
        473     29
        474     29
        476     24
        476     25
        477     24
        477     25
        477     27
        478     24
        478     25
        478     27
        478     38
        479     24
        480     24
        481     22
        482     22
        665     27
        484     22
        486     28
        487     28
        488     28
        489     28
        490     28
        491     24
        492     24
        493     37
        494     28
        496     28
        497     28
        501     38
        502     38
        503     38
        504     21
        505     21
        506     21
        507     21
        508     21
        509     36
        510     36
        515     20
        514     36
        513     36
        516     20
        517     31
        518     31
        519     36
        521     21
        522     31
        523     38
        524     38
        525     25
        525     26
        545     38
        526     25
        526     26
        526     38
        530     26
        529     26
        527     38
        529     25
        531     28
        532     37
        533     37
        536     37
        537     37
        538     18
        539     18
        540     40
        541     17
        542     17
        543     32
        544     32
        544     38
        545     32
        548     32
        547     32
        553     31
        554     31
        556     29
        557     29
        558     19
        560     19
        559     19
        561     29
        562     29
        563     31
        569     31
        568     31
        567     32
        571     21
        572     23
        573     23
        576     19
        577     19
        578     40
        579     30
        579     40
        580     30
        581     19
        582     19
        583     19
        584     40
        585     38
        586     26
        587     26
        588     27
        589     34
        591     31
        592     25
        593     25
        600     25
        595     25
        765     38
        597     25
        599     25
        601     40
        605     40
        604     40
        606     26
        607     26
        608     20
        609     20
        611     26
        612     26
        613     26
        619     19
        616     26
        617     26
        618     19
        621     19
        622     19
        623     26
        624     26
        636     28
        637     27
        638     27
        639     35
        640     35
        641     32
        642     32
        643     37
        644     23
        646     36
        647     36
        648     36
        649     36
        651     30
        652     30
        653     30
        654     29
        656     32
        657     22
        658     22
        659     22
        660     29
        661     18
        661     29
        662     18
        662     29
        663     18
        663     29
        664     27
        666     34
        667     36
        668     36
        669     36
        671     30
        672     30
        673     24
        674     24
        675     24
        676     22
        677     22
        678     24
        679     24
        680     24
        685     24
        682     24
        683     23
        683     24
        684     23
        684     24
        690     30
        689     23
        686     24
        687     23
        688     23
        691     36
        692     36
        693     36
        694     36
        696     20
        697     20
        698     20
        699     39
        700     26
        700     37
        700     39
        701     26
        701     37
        701     39
        702     37
        702     39
        703     29
        704     29
        705     30
        706     30
        707     30
        708     19
        709     19
        710     17
        711     17
        715     22
        713     17
        714     17
        716     22
        717     22
        718     22
        719     22
        721     40
        722     40
        723     40
        724     35
        726     35
        727     20
        731     37
        732     40
        733     40
        734     23
        736     24
        737     36
        741     36
        742     36
        743     24
        744     24
        745     24
        746     24
        747     24
        748     24
        749     24
        751     24
        752     38
        753     38
        754     38
        756     38
        757     38
        758     38
        759     26
        760     26
        761     38
        762     38
        763     38
        764     38
        766     38
        767     25
        768     25
        769     25
        773     30
        774     30
        775     30
        780     30
        779     30
        778     30
        781     28
        782     22
        783     22
        784     17
        786     20
        787     20
        788     20
        789     19
**************************************************
     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.)
--------------------------------------------------
   7.90985264145517       3.565628515057978E-002 -2.655170763793797E-002
  3.481192367678385E-002   7.90993088608177      -2.805810514392463E-002
 -2.766212190039159E-002 -3.023500924536246E-002   7.95449559430413     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.131870468687348       0.185601436860937       4.046480824670375E-002
   4.15960450820048       0.131051888864410       2.705455971681894E-002
  0.223558561264461        4.06780215576501       2.511957989753371E-002
   7.83665641274639        7.74467256068316        3.96229039567122     
   4.10591613075254        4.15847664278790       1.252025818875440E-002
   3.80892403176723        7.79970259387615        3.97608951332394     
   7.74794700182657        3.86223907679503        3.97564541973685     
   3.86603972099319        3.77193736120146        3.98887842198681     
   1.99891890525166        1.97875460988997        2.01473833052219     
   5.95385962301751        1.99658377065282        2.00137797325586     
   2.01632285010345        5.93373642647494        2.00062737061565     
   5.97124397054941        5.95157769768623        1.98745129635026     
   1.98519432173729        1.96364857716914        5.99190998951877     
   5.94011614937947        1.98142541098537        5.97861879243358     
   2.00256356786504        5.91858239550140        5.97787566708153     
   5.95744716363735        5.93638474159037        5.96462770678663     
   2.25274406748805        1.57607515350388       0.150776687598900     
   1.75757634433193        7.89489766046892        2.36963859448897     
  3.543783586267006E-002   2.23729976077985        1.64683163419634     
   5.55134160744453        2.25115638503602       0.136957132084921     
   6.21232641917409       3.388026801706455E-002   1.63447957505497     
   3.96232560918708        1.72042092171054        2.38254837123647     
   1.61271687817279        6.19010639671172       0.136074601286521     
   2.27487845152053        3.97264178083140        1.63167147560613     
  2.266795595630228E-002   5.65749637142746        2.38263017624815     
   6.22674038509780        5.54965397842923       0.123362911669972     
   5.69515633161579        3.95939298637782        2.36842379835901     
   4.00987873611835        6.21021358643294        1.61864715644411     
   1.74496861786830        2.38135085201796        3.87874463658986     
   1.73487439782267        7.89226175891458        5.65085346107341     
  1.217324427423740E-002   2.23065355796956        6.31672734404906     
   6.35615736552809        1.74206188890796        3.86569019170395     
   6.20764280174481       7.658914054113896E-003   6.30371880240506     
   3.95821590733091        1.69669374086538        5.66710125718781     
   2.41977212517036        5.67734414913155        3.86512336585225     
   2.26991954209586        3.94495792032158        6.30490261298025     
  2.150985205910818E-002   5.63285575654299        5.66502957036026     
   5.71559427439151        6.35342805263123        3.85156537258773     
   5.67210882581601        3.95516434762490        5.65354953292992     
   3.98353394523678        6.20434579759304        6.29074227127465     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.895704437200     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.088180779712363E-003 -4.709575063817468E-003  3.732839561475688E-003
 -5.088849496203546E-003 -6.686892290950304E-005  9.182088486503577E-003
 -7.399861387316487E-003  2.927213484867569E-003  1.273267804680812E-002
 -1.294087824937456E-003  5.821354070574093E-003 -6.465178805573715E-003
 -2.249878249731309E-004 -5.370400097503865E-003  6.258829449375083E-003
  8.989259904113658E-003 -2.877244877657054E-003 -1.209662916662699E-002
  6.318961383588019E-003 -1.062601432997444E-003 -8.660808076515071E-003
 -4.490248113441673E-003  6.782842209826772E-003 -2.489591438480997E-003
  2.168717541522916E-004  4.074840451779691E-004 -1.031437525188248E-004
  4.437880129249957E-004 -1.066598759757262E-004 -4.340680837694941E-004
  4.727471472402643E-004 -2.198593030129700E-004 -5.979715414434452E-004
  1.064210881209592E-004  3.187170092721387E-004 -3.821187113260188E-004
  9.385504634206779E-005 -1.051814795354124E-004  2.207574748280538E-005
  1.514906245257230E-004 -2.506791652395135E-004 -1.446535092797800E-004
  2.261422087185884E-004 -3.599650530120389E-004 -7.595088935069617E-005
  3.618204907979330E-004  6.198221009595977E-005 -1.634889947452280E-004
  4.108579046254852E-003 -2.663527780649112E-003  5.661019254984129E-004
  3.907586753869466E-003 -2.429787244735301E-003 -4.930836525240716E-003
 -1.501242566464841E-003  9.528583257526859E-004  2.201547490303808E-003
  5.354347083126776E-005  2.523767855551810E-003  5.917460943583184E-003
 -4.999066522550124E-004 -2.239375103180200E-003  2.548472687966607E-003
  1.656560105633010E-003 -9.655158016414822E-004 -2.151815535105167E-003
  1.943736739112790E-003  1.004338500948102E-003  1.182443303155051E-002
 -2.964672365963148E-003  2.530998734528164E-003  4.509059448855367E-003
  7.656114670280225E-004  1.292449644021418E-003 -3.966335532546831E-003
  4.210436997000682E-003 -1.207783466642733E-003  1.399719273164395E-003
  1.683349942490260E-003  2.458879076790262E-003 -3.510747879989133E-003
 -4.926546529365097E-004 -1.623192133914800E-003  4.483494874450612E-003
 -3.734449941890954E-003  2.953126226117504E-003 -2.151828290665102E-003
  7.985521267654911E-004 -5.681392750799513E-004  9.340244435073088E-004
 -2.664511867552817E-003  9.914218979796634E-004  1.989931411093447E-003
  1.271736297654142E-003 -2.638888659592724E-003 -4.324834123143210E-003
  1.035421146696751E-003 -2.672396909573856E-004  3.372378669397557E-003
  1.930797449435669E-003 -1.641626256116459E-003 -2.035818454371435E-003
 -1.279113473708145E-003 -9.065790570460722E-004 -1.105367919478782E-002
  5.423435660055714E-004  7.303977825622288E-004  1.903658626860541E-004
 -1.478435743876851E-003  2.265038869979876E-003  5.964275537486108E-004
 -3.716355648579560E-003  9.705383324609077E-004 -2.868597928493658E-003
  8.554772688744777E-004  1.612516864306359E-003 -2.263128598158692E-003
  2.173820271894699E-003 -2.370286735900972E-003 -4.000382511123396E-004
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.06730896413745        4.12267706741754        4.42803378735025     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.118642765236746       0.218266545984980      -0.233343969425330     
**************************************************
     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.)
--------------------------------------------------
   7.92331107561782       4.536896359046685E-002 -4.622671067326595E-002
  3.468965780810911E-002   7.89256262040229      -1.475488009744537E-002
 -2.783913871277793E-002 -3.042849060511507E-002   8.00539839414227     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.126747381513527       0.192724246015401       4.322039285147301E-002
   4.16898276153842       0.131275400852583       1.790963302360622E-002
  0.222273007274742        4.05962054127159       3.152281267725869E-002
   7.84531125632120        7.73327088206790        3.97926297095337     
   4.09843124327268        4.15560563860725       9.722630529385691E-003
   3.81477254076304        7.78516955794278        4.00280362234884     
   7.75852953855772        3.85940619968978        3.99075081415783     
   3.87286188985539        3.76659730329631        4.00885606235704     
   2.00088841615070        1.97053917275299        2.02238905526569     
   5.97211523362212        1.99752538938044        1.99977848685884     
   2.02996053497068        5.92256143542451        2.03148855144329     
   5.98543826367002        5.95100330829209        1.99974364153404     
   1.98299133529101        1.96949700693250        6.01726935213356     
   5.95568056516687        1.98637048960514        6.00014568811042     
   2.01125446454252        5.90907203555414        6.02266582588390     
   5.96954231115106        5.93518342940735        6.00481511254760     
   2.24613461299346        1.56641205516957       0.155140722954403     
   1.76321592998600        7.87721298222267        2.39544192189860     
  3.956117522684608E-002   2.23317470645403        1.66143989367725     
   5.55217920995280        2.26057980944033       9.719478065220945E-002
   6.24279171423319       5.106582980462756E-002   1.62486726279787     
   3.96315799338215        1.72654211393639        2.38626723827378     
   1.61482643056587        6.18374292033364       0.136376269872234     
   2.30004834881810        3.97359587103207        1.64471481166779     
   7.93506448999501        5.68277723573521        2.32131440260219     
   6.25696731895207        5.53775312526839       0.128683566836831     
   5.71559838900217        3.95711605404247        2.37639512195754     
   4.03766578728079        6.20141400005983        1.62683987640035     
   1.74033990010865        2.39244064952922        3.90153191382038     
   1.72746866259722        7.86403742676632        5.70662551014947     
  1.676577869393693E-002   2.22513794494775        6.36371378959606     
   6.37454401461135        1.75266315939232        3.89009484961557     
   6.25018788111218        7.90187614000985        6.31306459761822     
   3.98356093293497        1.69897672558741        5.70115746222674     
   2.41754809978955        5.66177743702930        3.89004634585681     
   2.26442410261494        3.92771095975654        6.36471616824256     
  2.170896080132870E-002   5.62322390917554        5.73421151271064     
   5.71155596556086        6.33960409215340        3.87035917052952     
   5.67846600240375        3.95069828685071        5.68522932540845     
   3.98286679068977        6.19473575899811        6.31569455956395     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.829600897538     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.128159928219649      -0.153551697379173      -7.097191982235132E-002
 -6.203540747606242E-002  0.105608774067721      -7.074848036916796E-002
  5.062610429514174E-002  0.109411871379090       5.487546640509056E-002
  7.647600423616843E-002 -2.245593366747469E-002  1.820505129647611E-002
  0.148316960892474      -2.532902821688525E-002  1.802604486109561E-002
 -2.110862525024206E-002  5.582220673155323E-002  6.942768507973196E-002
 -4.773478399982143E-002  0.136675567433552      -3.924190920241057E-002
  0.105694158521968      -1.684962469469494E-002 -4.757894956621543E-002
  2.430542478104830E-002  0.129223848131679       4.569670622567307E-002
 -0.107486168771983       0.170598970177680      -0.114329136428674     
 -0.196152198792279      -8.171276046242168E-003 -0.470371209291649     
  5.174894908927433E-002 -0.188891782718025      -0.211551528644626     
  0.106157355925888      -0.210180287918146       9.947619647263808E-002
 -3.368211918067133E-002 -2.703476958701047E-002  9.375208271997253E-002
 -0.160834717602416      -6.687940689281241E-002  8.963589888338788E-002
 -1.973832722357844E-002 -0.139997453447734       9.662338317900938E-003
  8.037532948139429E-002  9.611512101940490E-003 -1.595061929232201E-002
 -2.431950079009282E-002 -2.297844693933905E-002  0.113900270349062     
  2.214142616544658E-002 -5.936001091500676E-003  2.208699209679577E-002
  8.583717767719093E-002 -0.106004448423960       0.407261969631445     
 -0.121515980439456      -5.164341914958002E-002  9.241582246502703E-002
  6.269543601725489E-002 -6.917061208263112E-002  4.091515148412508E-002
  0.136025925166623      -2.779963507065362E-002  0.220210448132133     
 -6.911221177553299E-002 -5.800937910334517E-002  2.927598430019370E-002
  4.279798023074354E-002  2.183320047465841E-002  0.332504752733218     
 -0.238916744567672       0.111453867649668      -5.777979972341570E-002
 -6.949090544770800E-002 -4.943803534804531E-002  5.164984550208317E-002
 -3.498492500562181E-002  6.098459258096153E-002  2.401911707215183E-002
  8.199124757523289E-002 -9.901534841040223E-002 -4.211420459939760E-002
  4.831868261104960E-002  0.194032092992096      -0.157081043220843     
 -0.117864495998685      -1.344653083617171E-002 -4.856382611937397E-002
 -2.649795373458730E-003 -7.118673209547266E-002 -0.183273069583472     
  1.220527207349258E-002  8.638367404511543E-002  3.609059449059435E-003
 -0.246569830502677      -4.910703771381267E-002 -0.127717043626795     
  7.590605796732019E-003  1.618375130712121E-002  9.389133415003272E-002
  5.138019966505158E-002  0.175225919894284      -9.171459186370905E-002
  4.675859462359194E-003 -5.763347438439044E-002 -0.194562956678073     
  0.130297464892624       5.384092764436162E-002 -2.832016641019586E-003
  3.207945503555515E-002  9.211296941728511E-002 -7.177872069969236E-002
  0.100742107979435       1.784097938022106E-002  8.430855371620408E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.37524770409990       -4.58465251458526       -15.5008826408583     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.456647697564465      -0.927020502650795       0.854541258213234     
**************************************************
     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.)
--------------------------------------------------
   7.92592410859874       4.637246114841506E-002 -4.926726433694013E-002
  3.466762454247036E-002   7.88953693558277      -1.222538180851556E-002
 -2.786642795920796E-002 -3.045831805729358E-002   8.01324566599443     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.125110751379876       0.194639448048124       4.333179230777204E-002
   4.17085804576900       0.129827126525857       1.684073838367135E-002
  0.222467553166110        4.05853175777583       3.281106885873922E-002
   7.84734586328873        7.72974931897358        3.98121221648120     
   4.09671953050459        4.15554363507117       9.296413321696367E-003
   3.81679172055189        7.78224290715534        4.00776139678631     
   7.76148003302858        3.85766677828335        3.99338576417432     
   3.87431318395661        3.76557125785956        4.01273567513326     
   2.00050775924365        1.96826532676177        2.02415649997962     
   5.97641999982296        1.99643201965955        1.99817464567059     
   2.03344921499400        5.92074628982992        2.03682134681513     
   5.98932222325497        5.95105595466269        2.00252331717633     
   1.98241546290976        1.97027007629294        6.02057571266114     
   5.95853283499698        1.98717316295961        6.00258244424727     
   2.01446611095954        5.90798781793421        6.03026916164479     
   5.97321183167872        5.93449295057837        6.01292697384882     
   2.24460082875182        1.56224480739968       0.156579970465283     
   1.76396531486808        7.87208403874810        2.40102480716021     
  3.736103977608451E-002   2.23247772378953        1.66393882377526     
   5.55484050067366        2.26152779868044       8.887449009930128E-002
   6.24857812518212       5.320987327859577E-002   1.62097672489150     
   3.96407888889892        1.72392045685261        2.38778120633472     
   1.61318462894980        6.18445635288140       0.139459591080567     
   2.30516538475190        3.97137003264196        1.64661561467981     
   7.93517686250690        5.67957766921871        2.31113820509987     
   6.26206601596474        5.53419640111466       0.134150935998384     
   5.71936765356107        3.95478944190709        2.37969598782144     
   4.04404921447937        6.19945115728063        1.62956782924868     
   1.74010298464651        2.39226124338472        3.90713520377379     
   1.72501028419007        7.86158905752115        5.71665665592412     
  1.742108473550587E-002   2.22250733714957        6.37208285484617     
   6.37425857486072        1.75397242583317        3.89363941965946     
   6.25024027493289        7.89779909255197        6.31884122835892     
   3.98847362405877        1.70244861997081        5.70754532422059     
   2.41431634238820        5.65802987323199        3.89494614510553     
   2.26409116710891        3.92559665657287        6.37740716220366     
  2.036690171807335E-002   5.62191401506358        5.74754363173971     
   5.71157790597561        6.33469683098742        3.87346556777911     
   5.67987232378786        3.94699005583049        5.69250703235454     
   3.98405429534724        6.19276799221426        6.31824320993476     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.800488496126     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.163127674447907      -0.186687125267956      -9.532014859308079E-002
 -7.307586208640983E-002  0.144190570613898      -8.234746769044655E-002
  5.092710047856200E-002  0.134489994812039       6.959059485945422E-002
  8.224730906338100E-002 -8.319198555556552E-003  4.189988323413022E-002
  0.196773050229434      -5.948892217315015E-002  2.482864274479437E-002
 -1.890625721488517E-002  6.902733115348549E-002  8.207010213164824E-002
 -7.306852249722261E-002  0.158746190408403      -5.680811129857666E-002
  0.132705217154011      -2.593198318268352E-002 -6.081469523560423E-002
  4.556063059600450E-002  0.141631481278111       4.680078307452027E-002
 -0.154035914638241       0.215789198107688      -0.116320891236806     
 -0.247816490683699      -2.342320984668723E-002 -0.546966123923612     
  4.675129439461436E-002 -0.250849452249157      -0.251932737915440     
  0.130378222223752      -0.238807039985785       0.135753661322938     
 -4.096532828883649E-002 -5.212500269247919E-002  0.127405481554749     
 -0.222293679046630      -7.305780867672185E-002  0.107688835346129     
 -3.717124658157019E-002 -0.180667956774172       2.969712846364145E-003
  9.096534119152332E-002  1.739308191514135E-002 -1.002387567857140E-002
 -2.997164881397716E-002 -4.707656160906570E-003  0.137012332085517     
  4.837079082227751E-002 -8.000855152952322E-003  3.159186972607196E-002
  7.976619375396485E-002 -0.119207471862577       0.477322187986341     
 -0.143186792541283      -5.948293907630881E-002  0.121963888572650     
  7.466280638964080E-002 -7.066473316507497E-002  3.707290601049812E-002
  0.177988619020200      -4.348139052079912E-002  0.220209271746728     
 -8.330270869456309E-002 -5.458327815239335E-002  3.661653064764127E-002
  4.999683863363962E-002  1.642250001901953E-002  0.420720460794660     
 -0.280218578893666       0.127131885780907      -0.112845229236230     
 -7.932690074983650E-002 -5.209764627778944E-002  5.614045372801466E-002
 -4.247014919538181E-002  7.330063210447151E-002  2.028829263763486E-002
  8.564225438936282E-002 -0.102254312680891      -6.395535438107319E-002
  6.534564479776335E-002  0.198238653357661      -0.188240806335555     
 -0.138366622527529      -4.128185605548753E-003 -6.409512577815432E-002
  2.720673874638015E-002 -9.956838293237893E-002 -0.200628804547619     
  1.678443201694425E-002  0.117343733817525       3.729865115735748E-003
 -0.292376073808085      -7.438914712511939E-002 -0.156864036579078     
  1.967401501995641E-002  1.379868683276970E-002  0.116862990282454     
  4.935775884376931E-002  0.191948752384712      -0.114543449914691     
  2.251778338564706E-002 -7.171323365668199E-002 -0.229811498354956     
  0.151548551356885       7.376023541466122E-002  6.954090531466857E-003
  4.276534133216210E-002  0.140570339798398      -9.073054240888694E-002
  0.119306545110861       2.075842363357980E-002  0.107140354378016     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.62112303980576       -6.60793363365093       -16.2640958239068     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.390977566434576      -0.931069840544706       0.803023640131761     
**************************************************
     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.)
--------------------------------------------------
   7.92874591304141       4.716712017228693E-002 -5.213833327342168E-002
  3.464565487638640E-002   7.88653882475106      -9.679293396198833E-003
 -2.789362496686555E-002 -3.048804469146081E-002   8.02106641374396     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.123846149520278       0.197083275431313       4.369096343589594E-002
   4.17344621101499       0.127729639253533       1.562200248491250E-002
  0.223322634186962        4.05718533409834       3.436264201012280E-002
   7.85033590585517        7.72604916613558        3.98319621580258     
   4.09455720176311        4.15538659420588       8.503260469924015E-003
   3.81935191197704        7.77926336186594        4.01280607132924     
   7.76457295530482        3.85632738590550        3.99583765532880     
   3.87563287471221        3.76450746320741        4.01680650626170     
   2.00025982054710        1.96648943076660        2.02594232135187     
   5.98152494143399        1.99615657457231        1.99673800386927     
   2.03700656658556        5.91946544766959        2.04211302846016     
   5.99353283608949        5.95159884483523        2.00516440216036     
   1.98152156178474        1.97076016322208        6.02394449327674     
   5.96213464926920        1.98764912429725        6.00492157659883     
   2.01826167528374        5.90734344801151        6.03726135532554     
   5.97745592615599        5.93349760287250        6.02065821884861     
   2.24395356463086        1.55864066892268       0.157177737492855     
   1.76357055229446        7.86724948725594        2.40762969483725     
  3.357283566712496E-002   2.23224703980323        1.66721627881086     
   5.55787074533851        2.26207054638111       8.082213818625944E-002
   6.25321451167744       5.646491589861481E-002   1.61717360384467     
   3.96529691526934        1.72079199480973        2.38855933066474     
   1.61118967225859        6.18456946324208       0.143517059913731     
   2.31019387192465        3.97035317329022        1.64540461729478     
   7.93581730225722        5.67622223692383        2.30231962131686     
   6.26491773271296        5.53011666161018       0.139968149795861     
   5.72363929401693        3.95150307708194        2.38347962890199     
   4.05101024975581        6.19850134801353        1.63214119051859     
   1.74202617109206        2.39154315288562        3.91121859497999     
   1.72286938617375        7.86025262400399        5.72698695849005     
  1.770714710893002E-002   2.22123165474970        6.38113173803469     
   6.37376172290507        1.75588336117240        3.89631441935301     
   6.24945815079140        7.89376264674146        6.32346110734301     
   3.99150652936748        1.70585669846632        5.71269118070481     
   2.40947143467120        5.65452282096112        3.89968812322191     
   2.26443006121950        3.92345945755858        6.38989270172730     
  1.734645120255657E-002   5.61919968427962        5.76104090296395     
   5.71105763562629        6.33024181831314        3.87706793830643     
   5.68192229046893        3.94216060316884        5.69991601822381     
   3.98573340959223        6.19218319552132        6.32006370852897     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.767346821332     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.184022578041461      -0.213190971760712      -0.117674229419720     
 -8.229883098637279E-002  0.189383319690967      -9.059231804457667E-002
  4.478043679572422E-002  0.162750163420853       7.666855442450571E-002
  7.963437506870293E-002 -3.542889786932135E-003  5.629436539477985E-002
  0.252499453989384      -8.892920627962463E-002  3.507586678856445E-002
 -2.100492799943343E-002  8.892515881318011E-002  9.571896066304893E-002
 -9.402195592645335E-002  0.180742211134893      -6.643202161319055E-002
  0.166939873723592      -4.100125890421726E-002 -7.250789900519720E-002
  7.397843199959371E-002  0.143413349616014       3.358258026088816E-002
 -0.216139424874981       0.248348827444520      -0.125833402254523     
 -0.294899477215283      -3.767110764022187E-002 -0.617238406828236     
  3.468619146246694E-002 -0.312883401693985      -0.281205585842429     
  0.153761146917313      -0.253984260252170       0.166004504715592     
 -6.828039051307699E-002 -7.358493079054811E-002  0.154507626071475     
 -0.286918200382187      -7.939535897477248E-002  0.131895399160256     
 -6.341756774341908E-002 -0.219179954653172       2.341556053711413E-003
  9.072204592416885E-002  2.466143740104014E-002  5.166351768901905E-003
 -3.240556759414719E-002  9.042000328193465E-003  0.150080721582894     
  8.647386773861131E-002 -1.150933391461846E-002  4.043087088835162E-002
  7.539662138516051E-002 -0.132295447130102       0.545014278206902     
 -0.155122984676624      -7.218296967201528E-002  0.153002654551694     
  9.749793815004761E-002 -6.506374849844554E-002  3.213056211475314E-002
  0.221587511059245      -4.847745877551099E-002  0.206820992119563     
 -0.102845149265008      -5.289872902606146E-002  6.450627220197634E-002
  5.260866624053857E-002  1.797091575142223E-002  0.507377062679252     
 -0.309354216016032       0.146386682522898      -0.176280427889725     
 -9.382436799293156E-002 -4.591036082934503E-002  6.159196785287890E-002
 -6.634837690265660E-002  8.091860297243597E-002  2.720329358679064E-002
  7.339162586956872E-002 -9.432107374575496E-002 -7.029562668880147E-002
  7.288866189140424E-002  0.196301493519857      -0.220214909983883     
 -0.145652009163511      -4.701411909298332E-003 -8.816904738267625E-002
  6.247348815669210E-002 -0.135851705134976      -0.204129094006348     
  3.436952274867742E-002  0.153298146549310       9.482757653483664E-003
 -0.319326466528026      -9.707336330226490E-002 -0.181231437712458     
  3.579041174192103E-002  8.126825835274716E-003  0.141146867550616     
  4.279860242476487E-002  0.203673892088018      -0.147125581919208     
  5.881264142745275E-002 -7.464677527781760E-002 -0.265066050735727     
  0.182915015244723       8.818901325893630E-002  8.152142610467710E-003
  4.739096165395189E-002  0.196799504583961      -0.113981293883122     
  0.138996423127179       1.437824337427267E-002  0.126391492797850     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.9594157922915       -7.38204409032621       -18.1915141613019     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.331921701682847       -1.26457943900185        1.04269830924769     
**************************************************
     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.)
--------------------------------------------------
   7.93130490681303       4.757781468984007E-002 -5.499327681903424E-002
  3.462550697604682E-002   7.88337714068908      -7.867024630572171E-003
 -2.792169875939405E-002 -3.051872966132125E-002   8.02913928898377     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.122263314121287       0.199922165872998       4.455907938396407E-002
   4.17615603522993       0.125402741605155       1.449901696526421E-002
  0.224727577464210        4.05560441122916       3.586954401812743E-002
   7.85327242539176        7.72151724135635        3.98494819313033     
   4.09212874643412        4.15518080049951       7.712023562368151E-003
   3.82233059325457        7.77594190913973        4.01700082634791     
   7.76731248941044        3.85417917182943        3.99765927552594     
   3.87637815036735        3.76342095756720        4.02005191761084     
   1.99965745213735        1.96538947961419        2.02810667940622     
   5.98751614506617        1.99497483898550        1.99561617937682     
   2.04014480313400        5.91880823088252        2.04683912435688     
   5.99762050833666        5.95145389009714        2.00707563516795     
   1.98070519897546        1.97200470291697        6.02764943353987     
   5.96534424361907        1.98841863982047        6.00752920473503     
   2.02146191953371        5.90673930738696        6.04357968836793     
   5.98162499535709        5.93241963343725        6.02740683257445     
   2.24247888075578        1.55454706875100       0.158876386086799     
   1.76105108203180        7.86240708226201        2.41384747328515     
  2.961187620644454E-002   2.23231684239311        1.67178153362058     
   5.55927513344575        2.26048486827302       7.354933660215357E-002
   6.25697610927901       5.946018089872889E-002   1.61499779609252     
   3.96599640439065        1.71853345040455        2.38825960406868     
   1.60950869962093        6.18498699377578       0.146193394255536     
   2.31652953004323        3.97041878315586        1.64302585453822     
   7.93694402511286        5.67066346904090        2.29421533985687     
   6.26649686662948        5.52543717883915       0.143663274638875     
   5.72945370020056        3.94859043112167        2.38961292322661     
   4.05770778627401        6.19522678006879        1.63408719583727     
   1.74446729661601        2.39272830760943        3.91436828909857     
   1.71918618062961        7.85812505899319        5.73653765701340     
  1.681342071980207E-002   2.21925431608069        6.38959586388036     
   6.37270048113050        1.75573432260940        3.89791280370504     
   6.24754142734193        7.88861411470904        6.32613996478032     
   3.99337806430531        1.70969984958918        5.71807077590845     
   2.40476090837296        5.65060234815830        3.90351900841664     
   2.26646530602324        3.92177826833874        6.40162643909988     
  1.417715698656540E-002   5.61709960374757        5.77159882184894     
   5.70883619221949        6.32530785071342        3.87978979631864     
   5.68399679128522        3.93759315702533        5.70655154162594     
   3.98770012180423        6.19218533852674        6.32034413780164     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.729797625165     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.208176712364627      -0.242086549080685      -0.147343322261802     
 -9.677996560702461E-002  0.233623861252995      -0.101791582000433     
  3.381750219686466E-002  0.197093772179925       8.289791898412725E-002
  7.095184016439524E-002 -6.258482199130323E-005  7.540758856348197E-002
  0.312610756371012      -0.120549581853291       3.665161228182642E-002
 -2.280188641216418E-002  0.110682868584568       0.112742792680377     
 -0.119194793930119       0.205647320829911      -7.410625150204878E-002
  0.208137344634782      -4.786415440992293E-002 -8.023741337069484E-002
  0.109569663439558       0.140786124668029       1.595019032158718E-002
 -0.300637106388466       0.291540733162796      -0.130907252598669     
 -0.337746007822106      -6.051908766198749E-002 -0.685891046068001     
  2.275575672123983E-002 -0.377781130766876      -0.301774961546587     
  0.172444636722092      -0.282282438610116       0.191377966648600     
 -0.104441732418713      -0.100593016277977       0.175299072179102     
 -0.341600617516842      -8.467532590563719E-002  0.150313548933981     
 -9.534643923817171E-002 -0.262924284282653      -2.811559642340668E-003
  8.674867714458255E-002  3.435833997325291E-002  8.569379721493221E-003
 -2.349547050992676E-002  2.025641976704794E-002  0.158897125979480     
  0.129299330152857      -1.001720330861569E-002  3.629461262730985E-002
  8.201875616643066E-002 -0.138000959722553       0.604896948381964     
 -0.159357490120566      -9.899817360865595E-002  0.171618577973177     
  0.120572946222242      -6.574153906618106E-002  3.515072494396850E-002
  0.257203139726253      -5.330689994321269E-002  0.197545154615627     
 -0.137190533190655      -5.657492339412809E-002  9.707405643862929E-002
  5.062722158399746E-002  2.974382141769738E-002  0.576356256538989     
 -0.322948203039004       0.164190551216390      -0.222416589594070     
 -0.110597139111306      -4.913184198757924E-002  4.980229436879506E-002
 -9.353738120910488E-002  0.101929585322539       3.182131123525388E-002
  5.947377234921668E-002 -9.456940221921258E-002 -6.589490752514394E-002
  8.880821861671021E-002  0.204112586391573      -0.247987089998340     
 -0.138630576807999       3.000909600311106E-003 -0.103687595175492     
  9.512182685605254E-002 -0.166255849716046      -0.193317286894354     
  5.904407149138058E-002  0.196676395016239       2.564967015403194E-002
 -0.334806331141563      -0.123402406393524      -0.205079592389773     
  5.059086158836948E-002  9.753909561238778E-003  0.166335170097190     
  1.979252362615631E-002  0.217021577479040      -0.175516319528562     
  9.430851963409018E-002 -8.141958518444900E-002 -0.288474131582033     
  0.221232454404269       0.101588243718182       5.760855429374517E-003
  5.221322212828421E-002  0.251313217575803      -0.134410247955904     
  0.150899700301588       7.295254538462365E-003  0.148060436488680     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.9524540838944       -7.68619999720611       -19.7769092014401     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.225578376739877       -1.65401526272150        1.26555975069087     
**************************************************
     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.)
--------------------------------------------------
   7.93401080899630       4.744477015401828E-002 -5.778285670738865E-002
  3.460984039670720E-002   7.88141105110399      -5.833464083612454E-003
 -2.794967153920298E-002 -3.054930422314352E-002   8.03718311709316     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.120720061542925       0.202781860301853       4.507897107577881E-002
   4.17881741891979       0.122904644636756       1.296442860377337E-002
  0.226204620537795        4.05519431264814       3.781623768234835E-002
   7.85664790018079        7.71799691750407        3.98718441403307     
   4.09006320214876        4.15471937650815       6.732759625405900E-003
   3.82539289557506        7.77374171766851        4.02088671593670     
   7.77018726385925        3.85219104069977        3.99938950761954     
   3.87653242984130        3.76245120256633        4.02342326471659     
   1.99871986080909        1.96397453917499        2.03057066802544     
   5.99389286113097        1.99424518478460        1.99387620602011     
   2.04266404993508        5.91920155380402        2.05047743168246     
   6.00183886684774        5.95154272831453        2.00844575972570     
   1.97989952605580        1.97385327912773        6.03152518869437     
   5.96785312848130        1.98959234687967        6.00977163026138     
   2.02409853877067        5.90709120564372        6.04978578395523     
   5.98612323558122        5.93207859562195        6.03435782960252     
   2.24073823170970        1.54914465229888       0.159220580300044     
   1.75731052933455        7.85931611320781        2.41890365967386     
  2.486000713395156E-002   2.23288644743076        1.67683525726103     
   5.56069133298474        2.25798121266073       6.744014470342083E-002
   6.25922418988011       6.196461649801650E-002   1.61473363425700     
   3.96662255722330        1.71733231504763        2.38774947216611     
   1.60853286707955        6.18787010676275       0.147809499773155     
   2.32427793622647        3.97244705819478        1.64021782526167     
   7.93897160322531        5.66596509109533        2.28771333778771     
   6.26743778925362        5.52134111314508       0.146714540416124     
   5.73547212629123        3.94315469990591        2.39793727137771     
   4.06380958654079        6.19283694266738        1.63531815036981     
   1.74675964300437        2.39568177215427        3.91682482793157     
   1.71538090677910        7.85726459719022        5.74437571537888     
  1.552787143984994E-002   2.21702667631464        6.39806352910559     
   6.37120323792505        1.75464857263965        3.90048614343555     
   6.24685038471435        7.88515430508825        6.32854143435440     
   3.99528651068281        1.71275717435060        5.72483749323281     
   2.40121098569421        5.64793658207588        3.90692316817052     
   2.26962769046264        3.92109864397931        6.41165941582028     
  1.186589492264667E-002   5.61599797686026        5.78302087427846     
   5.70726311526338        6.31967508822817        3.88155697717309     
   5.68677243606651        3.93222247005184        5.71311624966225     
   3.99064398302353        6.19443806939191        6.31867726323961     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.689357418058     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.223554154426639      -0.263743542355168      -0.172008062891382     
 -0.112092176943718       0.272381052096424      -0.111169662413671     
  2.256370218739738E-002  0.225566941034253       7.871437336579423E-002
  4.964710004584320E-002  2.777142479282964E-003  9.091692150558443E-002
  0.371495132846412      -0.146421612378825       3.798864910204078E-002
 -1.539819682137029E-002  0.121137849244119       0.128812399887897     
 -0.152931559908840       0.226400345600132      -7.532104156921188E-002
  0.253451415642587      -4.652863742411794E-002 -9.117525558868925E-002
  0.153036475858125       0.143368585206117      -1.900300524731008E-002
 -0.391596818634237       0.314330009742715      -0.103465009130574     
 -0.365348499592816      -7.742745867729503E-002 -0.734203046973657     
  2.991221473258169E-003 -0.436831400950868      -0.304760188304867     
  0.188996047860885      -0.318352384885303       0.214772050897318     
 -0.127675639287183      -0.139153887253581       0.199967073636145     
 -0.377186572817459      -8.217785219011967E-002  0.161052142321404     
 -0.128147881717203      -0.304916074615558      -1.739387319636904E-002
  7.827335495865115E-002  5.353524092772494E-002  2.642792333310559E-002
 -1.054608960886284E-002  2.394354694601528E-002  0.172738610924214     
  0.177884041358086      -3.359687212337338E-003  2.418740628199701E-002
  8.752169558780334E-002 -0.135519418695472       0.646353821982827     
 -0.150819149609628      -0.114698133297023       0.171604878563759     
  0.137671099856411      -7.283759030766419E-002  3.936319377172219E-002
  0.283189235823930      -6.729782050621147E-002  0.193404878372116     
 -0.181812009460200      -7.107025518143938E-002  0.122308783584508     
  4.759390606884615E-002  3.491508392760498E-002  0.623301925863696     
 -0.325153414851168       0.171513031931632      -0.262601747525989     
 -0.120002462077112      -3.227395849343497E-002  2.256942158118926E-002
 -0.116665933870037       0.120513585660763       3.420553644656472E-002
  4.832605103369982E-002 -0.100634117196529      -5.574389761920506E-002
  0.104379067386054       0.214543890927970      -0.269741111603224     
 -0.129089443766000       2.125738233199991E-002 -0.111131452597759     
  0.128823961859976      -0.194161994327891      -0.193503155157446     
  7.781117544251132E-002  0.236056086380671       4.172245309445642E-002
 -0.350860182294779      -0.144178523742994      -0.233193476227452     
  5.885225960860062E-002  1.347045802971205E-002  0.182992532838246     
 -6.339722101807685E-003  0.226936040562647      -0.190811307276112     
  0.119019387465799      -9.217093586890968E-002 -0.310017984724524     
  0.251976471401529       0.117874837567592       1.561823440201279E-002
  5.312505491638751E-002  0.311074037545994      -0.149987857651266     
  0.152020144198781      -4.421988937705672E-003  0.172476343526479     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.1950520733584       -8.26864723086186       -21.5943042262145     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -5.198943641963590E-002  -1.96061527406241        1.46677846772029     
**************************************************
     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.)
--------------------------------------------------
   7.93428633345255       4.741681968823893E-002 -5.806322414006561E-002
  3.460825485020861E-002   7.88122652646364      -5.609325998292159E-003
 -2.795242440471911E-002 -3.055231313600440E-002   8.03797472869447     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.120579549396983       0.203068953233290       4.511170391630623E-002
   4.17908108817409       0.122654524740374       1.277107363505993E-002
  0.226391424764530        4.05515412456175       3.802708177504523E-002
   7.85702569134836        7.71766031828149        3.98741607794637     
   4.08985916482735        4.15462386460593       6.580403392181807E-003
   3.82568548775581        7.77353597908459        4.02130860799419     
   7.77047356742864        3.85200828189604        3.99959069061461     
   3.87652379940667        3.76232001248921        4.02374279154322     
   1.99867225705158        1.96390235009030        2.03085164525384     
   5.99454345521248        1.99420324588790        1.99365241809408     
   2.04287428991617        5.91923212762502        2.05074121290481     
   6.00221926212704        5.95156462448482        2.00852384762774     
   1.97982650148371        1.97400706426430        6.03190443016209     
   5.96810619156551        1.98974460593706        6.00998303242521     
   2.02433201596429        5.90710398869469        6.05038247332765     
   5.98653369464049        5.93201957777072        6.03506457159883     
   2.24057686825762        1.54868539678753       0.159091409446720     
   1.75693923938705        7.85900692234014        2.41921379685927     
  2.443198442271303E-002   2.23293579487548        1.67734379922230     
   5.56090973706960        2.25772770759819       6.688700477460124E-002
   6.25931197921787       6.214997789562410E-002   1.61474682456288     
   3.96663045115380        1.71726050226300        2.38770803961725     
   1.60842606042046        6.18820886514703       0.147995440671643     
   2.32499799271782        3.97265152232950        1.63990653639999     
   7.93913846876874        5.66562777871902        2.28713847016398     
   6.26746302872618        5.52091000259613       0.147037738866470     
   5.73601921453032        3.94247631270121        2.39884610471627     
   4.06440322169522        6.19267082397904        1.63543115740251     
   1.74705952091691        2.39585636082793        3.91707328552450     
   1.71505733889649        7.85718287604353        5.74511465076362     
  1.536916092877765E-002   2.21676730043824        6.39893752286800     
   6.37094964980328        1.75453241138710        3.90076096006793     
   6.24680737263116        7.88478079139939        6.32873117481292     
   3.99548900364914        1.71304143630454        5.72560045317067     
   2.40078885585916        5.64755503338954        3.90731761935120     
   2.27000391336760        3.92097501760471        6.41260867660652     
  1.165698483938745E-002   5.61580071704248        5.78424618473118     
   5.70713658819373        6.31926388235219        3.88166681927678     
   5.68715163473757        3.93169923382691        5.71392650211225     
   3.99102301710379        6.19468646036560        6.31847457588699     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.685259851052     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.226905695578248      -0.277545559255105      -0.176200127639775     
 -0.118682163258528       0.284194034339393      -0.111434402167908     
  1.422438139219721E-002  0.225292495865357       7.197305214222012E-002
  3.840142592974012E-002  6.303437361135884E-003  9.794228421820644E-002
  0.392534612073161      -0.148285207921153       4.268770469809834E-002
 -2.458211910560851E-002  0.122851386050459       0.132426602103539     
 -0.154698983327949       0.232432854352960      -6.986937351056366E-002
  0.264038109791158      -4.317679601158171E-002 -8.921313090769012E-002
  0.164621940506218       0.143736843150990      -3.043062778350593E-002
 -0.413921858893026       0.315381117494086      -9.031838635935360E-002
 -0.371292961887514      -8.426836156163141E-002 -0.733939733537838     
 -3.088217972220818E-003 -0.446386410141164      -0.298654955857786     
  0.195595379675573      -0.329732272599581       0.224060683586661     
 -0.132888976889843      -0.151705722580205       0.211960716190332     
 -0.388037884651439      -9.000071925029735E-002  0.167054714040804     
 -0.139738716428751      -0.311994158341873      -2.593140688661618E-002
  8.172752614972287E-002  6.278966010612512E-002  2.982211119009334E-002
 -1.443695485860051E-003  2.502616934106595E-002  0.174935894615487     
  0.186970081011062      -5.131640773368477E-003  1.870503689797682E-002
  8.829067946655608E-002 -0.132077887914906       0.656576935024254     
 -0.147079352617110      -0.118292865840259       0.170426189537543     
  0.144282516279850      -7.234921870588015E-002  4.143173327905704E-002
  0.288445532806145      -7.708632198051300E-002  0.191308012212313     
 -0.197020366456861      -7.556143425216313E-002  0.133936816073235     
  4.690990425608577E-002  3.911266819752599E-002  0.637876824475510     
 -0.321219918601819       0.177294821920687      -0.273679248906374     
 -0.125432714342783      -2.201216304940440E-002  6.301295700048135E-003
 -0.126466995332997       0.121904644097419       3.731395536275008E-002
  4.236387442018966E-002 -0.105665451814499      -5.033842000194878E-002
  0.112258323561459       0.213819223967377      -0.270359435700145     
 -0.125505879091761       2.627211847442035E-002 -0.116017916278413     
  0.139350043311302      -0.195235134268399      -0.195454677649203     
  8.251529028289524E-002  0.242869066456489       4.823393478204903E-002
 -0.352552306675732      -0.150240809247324      -0.239032175603546     
  6.705182375984262E-002  1.864943045596405E-002  0.185305879763546     
 -1.428765855347806E-002  0.227782910101283      -0.197847266447567     
  0.123668883449212      -9.113153155544748E-002 -0.318424850590871     
  0.261829163193178       0.122478617888774       2.039866646789869E-002
  5.073868760418854E-002  0.321523071136401      -0.155406088082984     
  0.148114231904080      -1.214711485299396E-002  0.186088422672132     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.9599850794903       -7.30603518312027       -22.2284597861682     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  1.134621989365488E-003  -2.15654450488855        1.67195720180535     
**************************************************
     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.)
--------------------------------------------------
   7.93455225173798       4.736109604391270E-002 -5.835795951285100E-002
  3.460662391505053E-002   7.88103652629946      -5.379016656612182E-003
 -2.795508214966923E-002 -3.055521808102076E-002   8.03873898750875     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.120440822233984       0.203349752343348       4.514429514400696E-002
   4.17932602158100       0.122413077968177       1.256200888918213E-002
  0.226599401976595        4.05511482295460       3.823313454249446E-002
   7.85739033867029        7.71728233810854        3.98762057433019     
   4.08965536341344        4.15449987065087       6.428914306223796E-003
   3.82597641141201        7.77330080657254        4.02171003327699     
   7.77074928290727        3.85178780755571        3.99974963697737     
   3.87651290634282        3.76219394240210        4.02404063370195     
   1.99861983676041        1.96384790590032        2.03114808822235     
   5.99517173774125        1.99413333540066        1.99339030331317     
   2.04308652608992        5.91922799993904        2.05097605666556     
   6.00259629171561        5.95154711094665        2.00853710894513     
   1.97974208047500        1.97416730681253        6.03225758367017     
   5.96833795858755        1.98984595448674        6.01018853220587     
   2.02452356329968        5.90709751426569        6.05098883767423     
   5.98692361393325        5.93193475416602        6.03574515234723     
   2.24041695159766        1.54827309171110       0.158991100050756     
   1.75658761606790        7.85869299413824        2.41957009387306     
  2.405430614079652E-002   2.23299259880178        1.67784966476201     
   5.56113636892017        2.25745899971061       6.638807986175456E-002
   6.25939124413565       6.226518032148486E-002   1.61471255184044     
   3.96671189349690        1.71719180575076        2.38765353338934     
   1.60827021653010        6.18849958732334       0.148142498902843     
   2.32571412363733        3.97283234344492        1.63953977858576     
   7.93934799425191        5.66522535459271        2.28657386185051     
   6.26741166521548        5.52051945057675       0.147337886460696     
   5.73649869496384        3.94173628291124        2.39978026443063     
   4.06498582834937        6.19249217434560        1.63550605898315     
   1.74730252737857        2.39596198194979        3.91728753320854     
   1.71471496653894        7.85711517249558        5.74575062626525     
  1.517327115867189E-002   2.21647535558939        6.39973946641237     
   6.37072579246647        1.75439366674582        3.90098142113245     
   6.24673921172705        7.88446346168509        6.32886305674363     
   3.99557544512348        1.71325948160758        5.72634464782154     
   2.40037010846794        5.64714754813653        3.90778260889188     
   2.27034887786779        3.92086534435037        6.41348252352458     
  1.148494780448829E-002   5.61562208258828        5.78540637484288     
   5.70702635317563        6.31889019803244        3.88185072529978     
   5.68749826652435        3.93119223578160        5.71465467348794     
   3.99139253860315        6.19491402208185        6.31824229713667     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.681539978606     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.228515118401383      -0.274989792578723      -0.177520659842631     
 -0.117695651838291       0.283933889384580      -0.112456976760391     
  1.384524726289215E-002  0.228395121546076       7.325651677029767E-002
  3.809897947181587E-002  5.649588245982126E-003  9.780357588701145E-002
  0.392346243961521      -0.150319476851667       4.079795211076118E-002
 -1.939924414562011E-002  0.123479916524678       0.132874094034707     
 -0.158561539271073       0.232351520496945      -7.112708826820992E-002
  0.265663249245254      -4.529193798493017E-002 -9.004952396267685E-002
  0.165857685380581       0.140915593607380      -3.391802852636752E-002
 -0.421642314139007       0.316164064132415      -8.646888555383933E-002
 -0.372722098092843      -8.371335368504376E-002 -0.734071362981137     
 -5.135722745126365E-003 -0.451003805801112      -0.295375844175792     
  0.195934296239482      -0.332287284616904       0.225435105647897     
 -0.134314522975926      -0.153875108448788       0.211140138191696     
 -0.387467219525338      -8.703923051770243E-002  0.165872770914053     
 -0.138947534540873      -0.313752550995181      -2.647787610177937E-002
  8.007106626438562E-002  6.392822668539877E-002  3.335812501671951E-002
 -5.397288139751496E-004  2.592345358536693E-002  0.175137537995279     
  0.193514084649540      -4.935965207216857E-003  1.733127088282076E-002
  8.836754056114428E-002 -0.131722875791763       0.656859971720766     
 -0.144927165419938      -0.118732793067731       0.169483024417094     
  0.140921913880424      -7.332226841839924E-002  4.204203997809614E-002
  0.291887254935028      -7.869043490322981E-002  0.191368077260181     
 -0.201324334626376      -7.679307913043953E-002  0.137129956148199     
  4.622221243819741E-002  3.962666782506455E-002  0.641067680715397     
 -0.319145364046166       0.176913345992794      -0.277575848610525     
 -0.125016544187157      -1.684785440389787E-002  2.499226521875939E-003
 -0.129201262383545       0.122651826012819       3.793107148754692E-002
  4.213972885257283E-002 -0.104468569090926      -4.952277163327087E-002
  0.113808334472284       0.214118411107060      -0.270274001389462     
 -0.123189354798460       2.853841296927995E-002 -0.116057253752459     
  0.142624287338168      -0.197490331306978      -0.193799267919541     
  8.483189308818041E-002  0.244786428235679       5.092894676127691E-002
 -0.351211265375228      -0.150854999278127      -0.241675788027447     
  6.741798387997483E-002  1.953635329886537E-002  0.182716045219427     
 -1.636181418063657E-002  0.228190273128253      -0.198262121427279     
  0.124155567030832      -9.180279149340288E-002 -0.319584248119551     
  0.264252197445965       0.122043803252885       1.976567236958687E-002
  5.027873123941833E-002  0.325798661634877      -0.156673688003790     
  0.147085746501014      -1.389512458265416E-002  0.189166986829774     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.1608754038586       -7.47223686242469       -22.4543234444549     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  2.329252371492119E-002  -2.18816768852071        1.67792687883938     
**************************************************
     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.)
--------------------------------------------------
   7.93482879714464       4.732050195828930E-002 -5.865017206599220E-002
  3.460488951869625E-002   7.88085316861911      -5.110389285127422E-003
 -2.795766526141895E-002 -3.055804145111457E-002   8.03948178486598     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.120327172106027       0.203613524654789       4.519588250510316E-002
   4.17959344597602       0.122189057412691       1.234888361299182E-002
  0.226810429684597        4.05509259853814       3.844069641478161E-002
   7.85775881351315        7.71693764497020        3.98782518516926     
   4.08946854448466        4.15436754164853       6.323396800113072E-003
   3.82629001392247        7.77306343550791        4.02212416379090     
   7.77101192471679        3.85158602905126        3.99991428442096     
   3.87650254745666        3.76210240906264        4.02436412113604     
   1.99855861724941        1.96380619740177        2.03145159186913     
   5.99580633656419        1.99411359641735        1.99310821323568     
   2.04330089022808        5.91921475497693        2.05119890834591     
   6.00300432425072        5.95150685103890        2.00853949184025     
   1.97967204261855        1.97430366812496        6.03262360254028     
   5.96857472286040        1.98993130165992        6.01040310744658     
   2.02472276288499        5.90711605941330        6.05162631913985     
   5.98732566436408        5.93183421158778        6.03641040343244     
   2.24026189151186        1.54791993862787       0.158865848117553     
   1.75626984071003        7.85840740154015        2.41995991371528     
  2.369533708437459E-002   2.23303785116433        1.67836517775579     
   5.56138484110605        2.25719831217229       6.601932143602533E-002
   6.25946212615333       6.234518644152991E-002   1.61472251316031     
   3.96685503540815        1.71710941910688        2.38756368707634     
   1.60817417377565        6.18879668897253       0.148315605866538     
   2.32634302533841        3.97302967356774        1.63922120256261     
   7.93960434948502        5.66481011616068        2.28614246822544     
   6.26732648037249        5.52018959470429       0.147597248368391     
   5.73699966056659        3.94102709755754        2.40075368495259     
   4.06556600281703        6.19234793340527        1.63560848930710     
   1.74752600282601        2.39602877533006        3.91749000132648     
   1.71434776579140        7.85703177902147        5.74641887654578     
  1.491842158756711E-002   2.21615320747906        6.40046745521638     
   6.37051464856686        1.75425820690687        3.90114657265949     
   6.24672548088438        7.88421868547774        6.32905217384147     
   3.99565826886977        1.71350338362979        5.72702844313874     
   2.39992359536953        5.64675183727767        3.90828881006386     
   2.27078632035475        3.92083758868593        6.41428263361523     
  1.133880989860502E-002   5.61544733716088        5.78653547899808     
   5.70698535036577        6.31857234363941        3.88200311059475     
   5.68780926527076        3.93078543398084        5.71530204208769     
   3.99173559940902        6.19520278048751        6.31802474454806     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.678293895326     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.228516992974627      -0.276361024757259      -0.180920967468728     
 -0.119839919962289       0.287272284663587      -0.112535585891171     
  1.160917872654961E-002  0.229670193036559       7.249453909524052E-002
  3.588970899404644E-002  5.595635873085703E-003  0.100592462222217     
  0.398199112182539      -0.151502753790605       3.970475679147285E-002
 -1.933608963306462E-002  0.125286124362108       0.134526314036159     
 -0.160252065564459       0.234155760459904      -7.062360898109275E-002
  0.270390298776525      -4.626008379617598E-002 -9.025359189083665E-002
  0.170685132873062       0.138422655263226      -3.987472568335613E-002
 -0.429278984562071       0.315475081524629      -8.087956489086354E-002
 -0.374681749808141      -8.403534656509082E-002 -0.732655106505255     
 -7.848054619437239E-003 -0.454553027696891      -0.291159287449454     
  0.197999685244398      -0.336502448036183       0.227533145428448     
 -0.137101595223064      -0.159295335542280       0.214328084058491     
 -0.391381499318685      -8.955991604494645E-002  0.165949590446842     
 -0.143938450748919      -0.316714176471252      -2.925085517570924E-002
  7.936209891381840E-002  6.492522456546590E-002  3.663886434007133E-002
  3.762920091070747E-004  2.558916364398590E-002  0.176525312843361     
  0.195296846893534      -3.978522337724327E-003  1.634900046123972E-002
  8.853476076760260E-002 -0.131040429625809       0.658108972377273     
 -0.142416532695036      -0.116832734915231       0.167389821615479     
  0.141828931839276      -7.350470451046304E-002  4.248846361963075E-002
  0.293456147324395      -8.049338631566071E-002  0.190112255542664     
 -0.204374247565933      -7.811321289850186E-002  0.139540957802436     
  4.457382520235311E-002  3.989706018353080E-002  0.642579570082604     
 -0.316732982065365       0.175655031869870      -0.280756186303064     
 -0.125425532034252      -1.345380130331505E-002 -1.626162366051004E-003
 -0.132155500755118       0.122959321156662       3.840624753110625E-002
  4.078713419581007E-002 -0.103316727632219      -4.773909111448923E-002
  0.115672100978274       0.214620398660037      -0.271624661867542     
 -0.119806551077568       3.172305603822170E-002 -0.115464521290885     
  0.146241947951254      -0.199807625995828      -0.193992071603895     
  8.612709255724384E-002  0.246145629822791       5.274421069486655E-002
 -0.351175051574401      -0.152733830868324      -0.243353166919747     
  6.877982823767585E-002  2.050983852932519E-002  0.180886257943189     
 -2.090347543850773E-002  0.227862639173498      -0.198298259727748     
  0.125194738489526      -9.276263421557944E-002 -0.320746692763427     
  0.266418257563471       0.121629795102202       2.105204008105132E-002
  5.031955031577465E-002  0.329349435816188      -0.157313087443539     
  0.146197124941785      -1.608923735896194E-002  0.191953914468394     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.3278402498140       -7.61591770937222       -22.6674036162812     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  4.932244628298772E-002  -2.19800037239900        1.69137572006293     
**************************************************
     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.)
--------------------------------------------------
   7.93511201784731       4.724127868784699E-002 -5.891171606558115E-002
  3.460306526008689E-002   7.88066424015434      -4.822861026766129E-003
 -2.796029099891052E-002 -3.056091141162064E-002   8.04023683964415     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.120217376470544       0.203852903810455       4.525249771855103E-002
   4.17986841907142       0.121955460426345       1.215503566198678E-002
  0.227011801957990        4.05509622003416       3.865465779610196E-002
   7.85816000131016        7.71654167987114        3.98808684675204     
   4.08930217926685        4.15421412970090       6.254568170918847E-003
   3.82660126636650        7.77278828305758        4.02257786071600     
   7.77126409439615        3.85133833833708        4.00011941468769     
   3.87651190276022        3.76199774004091        4.02469784772966     
   1.99852828180649        1.96372987996439        2.03177096476784     
   5.99640028133813        1.99409947552629        1.99286605808951     
   2.04351422242559        5.91919146250037        2.05143127037632     
   6.00339528457889        5.95143224248661        2.00853121815504     
   1.97961617628938        1.97440933495128        6.03303830422734     
   5.96877683860076        1.98991602979827        6.01068163812195     
   2.02487849069792        5.90710321135518        6.05227961941250     
   5.98768082782224        5.93169534624819        6.03715580456195     
   2.24017166642141        1.54758135289985       0.158778279068432     
   1.75588291872692        7.85815912451359        2.42041583758841     
  2.335617899627105E-002   2.23307820498258        1.67889579377784     
   5.56157722771741        2.25695209701834       6.577382029262202E-002
   6.25955632040955       6.234423089949338E-002   1.61483014914369     
   3.96707571426660        1.71698051242039        2.38752895561797     
   1.60815630575206        6.18904727295842       0.148563543357757     
   2.32692022479442        3.97323011935548        1.63894988730965     
   7.93984076748902        5.66434284623098        2.28587851648751     
   6.26717876376334        5.51980484807318       0.147858046826498     
   5.73754172036826        3.94034609411986        2.40174330501137     
   4.06614415163657        6.19220277216223        1.63569561167359     
   1.74776857490647        2.39597788717229        3.91769364097353     
   1.71398347450202        7.85697547345262        5.74707854003534     
  1.461951501563124E-002   2.21577448199382        6.40119604849577     
   6.37029652148869        1.75398143705399        3.90133078337259     
   6.24671882610777        7.88396771670560        6.32925542585936     
   3.99572779279341        1.71373004866886        5.72770281072366     
   2.39948650933814        5.64638167877112        3.90881354008805     
   2.27119585704679        3.92077198811650        6.41512608943479     
  1.125866007158351E-002   5.61524271589466        5.78765177015982     
   5.70696064092163        6.31823177924670        3.88219214605131     
   5.68812724536881        3.93041152059022        5.71595057206975     
   3.99211634538046        6.19552268320839        6.31785933132281     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.675502589431     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.229374903523617      -0.276112708494717      -0.182911511535837     
 -0.121716721595518       0.290173789177797      -0.112774530062519     
  1.046207822073630E-002  0.229415752644556       7.167191557957983E-002
  3.155092891237186E-002  6.545706765518456E-003  0.101325964236527     
  0.402381663412050      -0.153543786142335       3.890166165186919E-002
 -1.764033806342192E-002  0.126986165339909       0.135474483003840     
 -0.162110429920253       0.235922515240027      -7.032236781720876E-002
  0.273605741831920      -4.665156568356910E-002 -8.860026112585603E-002
  0.174121850798795       0.137540390693759      -4.522750335101361E-002
 -0.437340851393963       0.313255605708565      -7.451886178944131E-002
 -0.375686671893313      -8.372434962135772E-002 -0.731448870829353     
 -9.479954971927312E-003 -0.457840397874369      -0.285413100230761     
  0.198600348325434      -0.339387272075757       0.229353343190455     
 -0.137217238653722      -0.159325619827971       0.214645413850517     
 -0.391011616616768      -8.810778150760261E-002  0.166545204120822     
 -0.143812883953550      -0.317836034840267      -3.263170267353419E-002
  7.758588084835452E-002  6.634832704337117E-002  3.950424621283163E-002
  3.216262570959040E-003  2.467542893601226E-002  0.176796749116777     
  0.199409021794550      -3.135955631150162E-003  1.428617496925216E-002
  8.975547375637653E-002 -0.130959614714430       0.657976663933113     
 -0.140340303928992      -0.116138631721126       0.164219569867350     
  0.140128307810716      -7.336710571425480E-002  4.252082107745580E-002
  0.294202666909743      -8.192809539103409E-002  0.187836797706240     
 -0.207518853180091      -8.015865212057720E-002  0.141974279595504     
  4.344190978128211E-002  4.031979744208863E-002  0.642909388600334     
 -0.313381165880911       0.175383826483530      -0.283890205630455     
 -0.126453513724125      -8.796228028750809E-003 -6.083007771604918E-003
 -0.134712750747191       0.122780758247548       3.977849522086251E-002
  3.886670776061758E-002 -0.101009560641998      -4.582376148609490E-002
  0.117542022457880       0.213817343612162      -0.271813115961868     
 -0.116301527218043       3.571002058007943E-002 -0.115271112395635     
  0.150298124733834      -0.199790234226518      -0.193894804428324     
  8.788347966702226E-002  0.247045858445818       5.594114050498303E-002
 -0.350597784234899      -0.154559186968735      -0.244990779711047     
  7.017676982079445E-002  2.104926250639229E-002  0.179228261856614     
 -2.387018058322035E-002  0.228617205695085      -0.199436528757461     
  0.124410597345371      -9.306551086451199E-002 -0.321665455245734     
  0.268990469991509       0.121316047078571       2.091559004881157E-002
  4.977953491109017E-002  0.331965970868399      -0.158179323254652     
  0.143885579668843      -1.876137852977201E-002  0.194823627033394     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.4499166122983       -7.71702276125140       -22.8433702025083     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  5.819647966455340E-002  -2.22240177519142        1.71515963739107     
**************************************************
     Configuration num.     11
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93538231453212       4.715779196960181E-002 -5.912824527728169E-002
  3.460120221937302E-002   7.88047116574647      -4.529384387146066E-003
 -2.796290013923890E-002 -3.056376323124180E-002   8.04098712175689     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.120121691424884       0.204093087242424       4.528929534110306E-002
   4.18013620473564       0.121720465360689       1.201358590197663E-002
  0.227216706970918        4.05509780736042       3.889419801520694E-002
   7.85855554914211        7.71615158241588        3.98838998317417     
   4.08912271022474        4.15403945898548       6.227586472757609E-003
   3.82691543992044        7.77250376431062        4.02303422677427     
   7.77151026008396        3.85110788251911        4.00036599737099     
   3.87652368123846        3.76188474867990        4.02505983354358     
   1.99852636011179        1.96365477275046        2.03209124711755     
   5.99697039439083        1.99407434764393        1.99267369560517     
   2.04371773190333        5.91914434357753        2.05164531494268     
   6.00374538447736        5.95134837324796        2.00858589447126     
   1.97956180101541        1.97448624630668        6.03346360213647     
   5.96895852062646        1.98992258974624        6.01102071368538     
   2.02500675475585        5.90710517143265        6.05293066698186     
   5.98802438679525        5.93155291539898        6.03790680358920     
   2.24008998274499        1.54724070408376       0.158733154858187     
   1.75541620372507        7.85793609817456        2.42091449920366     
  2.305236408865699E-002   2.23310973460817        1.67935388940860     
   5.56169439371425        2.25662929380375       6.569524526090562E-002
   6.25959397500932       6.230328034713317E-002   1.61499154024487     
   3.96729787845658        1.71684206717807        2.38754229189544     
   1.60822160262114        6.18923406629310       0.148759871643396     
   2.32743449764768        3.97343804842818        1.63870785314542     
   7.94008039668850        5.66389837234854        2.28578179824042     
   6.26697790809712        5.51938342524449       0.148089570151138     
   5.73803145366270        3.93963874748019        2.40274374829297     
   4.06666641275527        6.19207123394671        1.63576988053361     
   1.74802139016006        2.39588430129707        3.91788153902338     
   1.71365318975872        7.85691716085225        5.74771032650117     
  1.429372461336696E-002   2.21539591814886        6.40191661885863     
   6.37012809385306        1.75371399600725        3.90153232282942     
   6.24669246320388        7.88371472243236        6.32951380212576     
   3.99567606195352        1.71388754437863        5.72837336050535     
   2.39908766578667        5.64603576607343        3.90941503919618     
   2.27163277621989        3.92072890796203        6.41592861079250     
  1.115323295848699E-002   5.61505541744736        5.78874129537088     
   5.70700097746948        6.31790655391456        3.88245891711320     
   5.68842813499727        3.93004509936243        5.71657623587662     
   3.99250553686375        6.19586906162407        6.31775842972087     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.673176802818     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.228760670070310      -0.276694313142043      -0.183770031181740     
 -0.123181920150475       0.292832487326961      -0.115110597809334     
  8.700571022250249E-003  0.230479367478682       6.905190513492639E-002
  2.856162518959849E-002  6.468083959326069E-003  0.102139330234216     
  0.407594854337122      -0.153962621028047       3.755673926138112E-002
 -1.764376418182843E-002  0.128451559982783       0.138204854593812     
 -0.164523544459574       0.235986270323723      -6.942833819541543E-002
  0.276569745891334      -4.639430139959408E-002 -8.810706794731671E-002
  0.177203587360376       0.135544508584614      -5.007987421842183E-002
 -0.444405206920289       0.311770825707737      -6.829616122932218E-002
 -0.377321237610619      -8.299044296147501E-002 -0.728565288326281     
 -1.059185350639790E-002 -0.461652246220398      -0.281172481843613     
  0.198513835375172      -0.341033804958309       0.231017315735213     
 -0.139478853521507      -0.161895799076843       0.214083347964951     
 -0.389767364825287      -8.637589224823808E-002  0.166754547421670     
 -0.144373504734042      -0.319184671144985      -3.416037349875269E-002
  7.660440790426525E-002  6.817014297478996E-002  4.140376405074665E-002
  6.904322675144138E-003  2.312928660902002E-002  0.176660524095383     
  0.200521465267470      -2.208480697143076E-003  1.397536595460737E-002
  9.140905570162286E-002 -0.129063025892045       0.657072094133024     
 -0.136963384017597      -0.114096028676320       0.161309004246796     
  0.141181106762568      -7.324970130411333E-002  4.192598732746057E-002
  0.294148064374581      -8.251631692375935E-002  0.187241209642752     
 -0.210145885319543      -8.209710937183702E-002  0.144350251991493     
  4.171865488083605E-002  4.000974823649848E-002  0.642066169219254     
 -0.309902639127072       0.175247394253648      -0.285525652681072     
 -0.126562423355372      -4.427643962015011E-003 -9.986172348339373E-003
 -0.136891363124611       0.122461333071901       4.153302499272256E-002
  3.683048852775906E-002 -9.910083613485388E-002 -4.358146482609621E-002
  0.118639447953688       0.213410017349415      -0.271709676889345     
 -0.112274677551631       3.918850765356389E-002 -0.114709941557264     
  0.152699669630430      -0.201332588880354      -0.194808978442437     
  8.986793040525226E-002  0.248268523464890       5.865131345083260E-002
 -0.347729238994601      -0.155071539534898      -0.246502164540815     
  7.089448472492331E-002  2.163742284220048E-002  0.175637683667812     
 -2.782703305096433E-002  0.228553639484446      -0.199318501945745     
  0.125305430252679      -9.413357026750775E-002 -0.322341227897084     
  0.270015852418064       0.120767519276320       2.013535241833193E-002
  4.921980867365112E-002  0.335385922916860      -0.158509444290836     
  0.141481023629454      -2.129806653052032E-002  0.197138651783814     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.6769865592030       -7.88700329271937       -23.1132794730012     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  8.016341865004890E-002  -2.25294824964205        1.74861769493996     
**************************************************
     Configuration num.     12
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93565055565214       4.707383933647984E-002 -5.936402492443080E-002
  3.459937472291375E-002   7.88029378534216      -4.226276331791998E-003
 -2.796540063225668E-002 -3.056649629813366E-002   8.04170616134344     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.119985199565311       0.204343669855741       4.532833968256194E-002
   4.18038834192909       0.121486306839719       1.185674247767527E-002
  0.227433467643536        4.05512058285394       3.914585467002091E-002
   7.85895292027208        7.71577747406397        3.98868999668708     
   4.08894291733783        4.15388954342767       6.208091363211135E-003
   3.82723758608984        7.77223886913267        4.02349822403750     
   7.77176575549755        3.85091424837702        4.00057645450947     
   3.87652079371821        3.76178699365613        4.02541933495259     
   1.99855424782777        1.96360080328326        2.03237168806808     
   5.99752772686752        1.99404838184952        1.99245717526834     
   2.04391123747468        5.91908202150393        2.05184277268185     
   6.00405831736013        5.95125086671936        2.00863357291350     
   1.97950369745024        1.97454629373768        6.03389431012839     
   5.96910520359399        1.98990333836527        6.01132311906268     
   2.02507523652542        5.90714500845694        6.05357040207738     
   5.98837430046694        5.93142986140310        6.03860646500276     
   2.24001844148548        1.54691540603422       0.158719339201272     
   1.75496462847532        7.85774554749399        2.42142413158470     
  2.276653468442754E-002   2.23309540478557        1.67981572251082     
   5.56181658267530        2.25630432002757       6.574315619953568E-002
   6.25962255189971       6.221126098422158E-002   1.61516369744934     
   3.96757561452764        1.71670257395161        2.38750222503357     
   1.60831768133923        6.18946500770420       0.149044701358137     
   2.32787925203678        3.97369789467508        1.63849300216408     
   7.94030707501947        5.66349340126083        2.28578836932460     
   6.26670728048764        5.51894551734717       0.148311764040610     
   5.73851624898291        3.93900540363295        2.40375588692969     
   4.06716145071706        6.19191691811462        1.63587776194504     
   1.74825819727870        2.39572065020076        3.91805429540160     
   1.71336798896744        7.85691044623834        5.74823288090801     
  1.390142456455612E-002   2.21500560023609        6.40257922831849     
   6.36993699750034        1.75344976021270        3.90166022886519     
   6.24677369243771        7.88357595695786        6.32973885233391     
   3.99559077751792        1.71407681854594        5.72898797969904     
   2.39876227843948        5.64574074751616        3.91002648125511     
   2.27204433415365        3.92076335018553        6.41669164155374     
  1.106307688054307E-002   5.61479907744472        5.78974855869758     
   5.70708016534321        6.31761431580688        3.88261343171823     
   5.68869683256669        3.92970714602017        5.71719881946877     
   3.99291607040125        6.19618645468383        6.31762294559313     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.671341618028     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.230286004863314      -0.276368611496561      -0.184546757843247     
 -0.123618153789794       0.295038957144587      -0.115031567221765     
  6.613163121858984E-003  0.230657291900657       6.745870948604804E-002
  2.615674773789460E-002  7.383643200044171E-003  0.101080509397236     
  0.411594309058337      -0.155619482534477       3.596664400591323E-002
 -1.768557033238313E-002  0.129418246456204       0.137794891198494     
 -0.167510923020148       0.234901407483557      -6.867987670956155E-002
  0.280453988386168      -4.685580840103687E-002 -8.806560886775670E-002
  0.179407228661455       0.132257456618363      -5.341427992940546E-002
 -0.451419283661527       0.310049845690423      -6.119688359340014E-002
 -0.378411810879402      -8.069563587497919E-002 -0.724705341902666     
 -1.096121373930084E-002 -0.464288550252605      -0.277116107349603     
  0.200472148779767      -0.344196743883158       0.233124336128348     
 -0.140150461179516      -0.162281368120050       0.214452549118548     
 -0.387531504319365      -8.635297823296260E-002  0.166340213141637     
 -0.147102398441226      -0.321944291914151      -3.674316872254857E-002
  7.534142999895224E-002  6.969544321265457E-002  4.289074166584004E-002
  9.341964963074975E-003  2.179766021146841E-002  0.176234711607537     
  0.203123315587541      -2.026985047072882E-004  1.187934216116754E-002
  9.195958551068158E-002 -0.127834378395760       0.653993294965675     
 -0.134162360078558      -0.112989432872254       0.157880166735589     
  0.139396304415911      -7.316081718992702E-002  4.277794445805462E-002
  0.294270555832289      -8.419877465220829E-002  0.184036069681193     
 -0.212069600120428      -8.511273654359834E-002  0.146082348081757     
  4.017140885441246E-002  3.944995456508402E-002  0.640004993233467     
 -0.305675237438990       0.175164629997044      -0.287753377386832     
 -0.126898756821412      -1.327438661756946E-004 -1.470988928790476E-002
 -0.138665704997082       0.122956936730799       4.189753447503741E-002
  3.546871016895081E-002 -9.624433710650653E-002 -4.195623129628991E-002
  0.119245470710820       0.212023223237050      -0.270115489268289     
 -0.107396207823847       4.283700134875770E-002 -0.113354376294280     
  0.156247297069323      -0.202480872379481      -0.194352133654000     
  8.973729130321445E-002  0.246983871530207       6.158303628604339E-002
 -0.345235345674017      -0.156653157960210      -0.247561886908031     
  7.088255749357619E-002  2.179315511667092E-002  0.172148849025077     
 -3.085246719426037E-002  0.226873655196275      -0.199631850829311     
  0.125226361301402      -9.324548915626016E-002 -0.321903977918337     
  0.270941198077782       0.119982704812191       2.176119920487927E-002
  4.904503875689428E-002  0.337691565702868      -0.159947805497267     
  0.138723119924782      -2.266828534673144E-002  0.199968032615312     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.8535851670293       -7.99280419735259       -23.3679529177807     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.102205741708311       -2.28956671554177        1.75458196700115     
**************************************************
     Configuration num.     13
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93587877076210       4.697297225174586E-002 -5.957364277799765E-002
  3.459753121448573E-002   7.88011790756444      -3.916636196671000E-003
 -2.796785941740002E-002 -3.056918377785074E-002   8.04241320744985     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.119872387547696       0.204596514237457       4.535243087644023E-002
   4.18060066151764       0.121254639123427       1.172735817105731E-002
  0.227648925011615        4.05514564015397       3.941263205861366E-002
   7.85929362793512        7.71540957726761        3.98902799840803     
   4.08874807444267        4.15373721223957       6.204854331006071E-003
   3.82754144888577        7.77196369062744        4.02398036990720     
   7.77194746543702        3.85070283566724        4.00081222332262     
   3.87651874066169        3.76168887092322        4.02580051460898     
   1.99856422305168        1.96352455243592        2.03265240094899     
   5.99808511375095        1.99401107092103        1.99222836757884     
   2.04406411674140        5.91903542619024        2.05199433267888     
   6.00435642142861        5.95116356280383        2.00868396636255     
   1.97939770812595        1.97458328927700        6.03431924106739     
   5.96922755191113        1.98987341861240        6.01165096779535     
   2.02512485504858        5.90717251944336        6.05422360964052     
   5.98871229317381        5.93126692793652        6.03931288060318     
   2.23998334927426        1.54663355007252       0.158733183296820     
   1.75451345261934        7.85760617566482        2.42195379143391     
  2.248878867689203E-002   2.23309185968142        1.68022299296375     
   5.56193116762169        2.25599881926729       6.588539409732776E-002
   6.25958204193483       6.207648285081103E-002   1.61536330252171     
   3.96788767198590        1.71658230094222        2.38745111122208     
   1.60848702419406        6.18964779589555       0.149401262072273     
   2.32830834409739        3.97390698068314        1.63831539132297     
   7.94057914226310        5.66306794340933        2.28595114631339     
   6.26635906625784        5.51850497153522       0.148557395287433     
   5.73902776832902        3.93830539495293        2.40478273264912     
   4.06763764540045        6.19177103861723        1.63599192358341     
   1.74851070305637        2.39552764213405        3.91822335723035     
   1.71305770527649        7.85690694768627        5.74872657400137     
  1.345635794796271E-002   2.21463122124371        6.40326781799909     
   6.36979351241314        1.75311149782778        3.90178442525869     
   6.24686946395195        7.88347722410441        6.32996478122049     
   3.99536303399212        1.71421947308565        5.72958938466341     
   2.39846735840666        5.64543725887361        3.91067110945618     
   2.27240137104806        3.92078127710797        6.41738042352952     
  1.093505802569184E-002   5.61455109837431        5.79072026460931     
   5.70720502468293        6.31735050182954        3.88278517926292     
   5.68892646425045        3.92941202261020        5.71781391880911     
   3.99335358972303        6.19648410636950        6.31757398610609     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.669978065423     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.228703418107086      -0.276342364394197      -0.185234941698666     
 -0.124082140567887       0.297162564237821      -0.116177575037278     
  4.658088538519631E-003  0.230779495347337       6.511111516819652E-002
  2.376714584983757E-002  7.215643573068219E-003  0.101393384856781     
  0.416155025608994      -0.156912273882331       3.536701537826804E-002
 -1.796766526199715E-002  0.130735924522842       0.138438914247035     
 -0.167057100839180       0.235603480366469      -6.792657394957356E-002
  0.282001671163724      -4.722587859687231E-002 -8.829007465207529E-002
  0.183116821199089       0.130986484586916      -5.595479304589585E-002
 -0.458927099177092       0.308302758102151      -5.397430833044130E-002
 -0.378138461652930      -7.997508402085818E-002 -0.718211112324836     
 -1.199011158013630E-002 -0.468127868507614      -0.272443356480464     
  0.201492807647731      -0.344636902035611       0.233853378455932     
 -0.143089314723815      -0.164154771308244       0.214129636745889     
 -0.385507310597027      -8.617956235352472E-002  0.165027738969574     
 -0.149420494926741      -0.321678260658487      -3.842286165820953E-002
  7.328168266527098E-002  7.052537174336773E-002  4.391053347011519E-002
  1.187510517007107E-002  1.928230346621637E-002  0.175570278332833     
  0.203499375821620       7.515445947614299E-004  1.108426717947248E-002
  9.233483218219071E-002 -0.127418466881648       0.652266026662236     
 -0.130440211576362      -0.110392521128029       0.154335906668964     
  0.139383423924566      -7.345226867872408E-002  4.290097731694642E-002
  0.293082845439920      -8.425290661098524E-002  0.180147079718969     
 -0.214905886090817      -8.667986204768090E-002  0.147585729455233     
  3.703288024292982E-002  3.922568354103274E-002  0.636589681596807     
 -0.301074176832976       0.174098901782863      -0.290020479593083     
 -0.128080239969750       4.708120246491597E-003 -1.858229483406437E-002
 -0.141342116786542       0.122551051208551       4.304867713363865E-002
  3.325168222281642E-002 -9.365797880641229E-002 -4.029525804161956E-002
  0.120467611346929       0.210929734673876      -0.268869225849431     
 -0.101811827675639       4.618533970104577E-002 -0.112648996121028     
  0.157574183324535      -0.202365757290136      -0.195526668060073     
  9.014289227677287E-002  0.245570234296681       6.449518944259749E-002
 -0.340577156123337      -0.157084516683463      -0.248278068827214     
  7.079374732256750E-002  2.274614635226183E-002  0.167528350308341     
 -3.341917994384396E-002  0.226447677835515      -0.198442106247417     
  0.126381854089834      -9.364199448227528E-002 -0.321314800599146     
  0.271067435135112       0.118854263038112       2.234539246011705E-002
  4.856698688858906E-002  0.338869259061480      -0.160517799804250     
  0.135147025845273      -2.400878310840519E-002  0.201361632611829     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.0617140817935       -8.10459878504421       -23.6015654318798     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.122839660675892       -2.32738049116985        1.77937242409294     
**************************************************
     Configuration num.     14
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93610294878748       4.687215395335917E-002 -5.975012143082425E-002
  3.459563387786017E-002   7.87994552732916      -3.587007386810181E-003
 -2.797026166737996E-002 -3.057180946399867E-002   8.04310399635416     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.119780630056036       0.204843768836553       4.536812158547204E-002
   4.18079875285326       0.121024981336754       1.162737228902320E-002
  0.227858856143273        4.05518157300236       3.969696028108184E-002
   7.85963159771852        7.71505141926314        3.98943214267903     
   4.08855619802411        4.15358540493356       6.229728621508646E-003
   3.82784112916236        7.77167720295801        4.02448226383540     
   7.77211525687056        3.85051899923322        4.00108019805358     
   3.87649509694923        3.76159117941981        4.02618779335340     
   1.99855509274547        1.96347621146248        2.03291361258158     
   5.99865540938030        1.99403855954612        1.99198326302059     
   2.04422760787191        5.91898684847980        2.05215174930038     
   6.00468301129599        5.95105207846060        2.00873955734052     
   1.97933782594433        1.97462570971466        6.03475136221311     
   5.96934636679418        1.98982101651287        6.01199083447792     
   2.02508447796402        5.90720195838690        6.05492235751248     
   5.98907026555728        5.93113722493488        6.04001040348627     
   2.23993832345653        1.54637789458655       0.158820720193132     
   1.75403371986036        7.85750456339846        2.42254103843762     
  2.223653647837032E-002   2.23303320443098        1.68064805213766     
   5.56204820759515        2.25573955825447       6.617920350633012E-002
   6.25942224898523       6.191274640927914E-002   1.61558760547164     
   3.96824400195931        1.71647788148975        2.38739325678799     
   1.60867736665753        6.18981142098585       0.149804983393798     
   2.32869350448605        3.97409585913443        1.63820256704045     
   7.94089009229920        5.66260181586395        2.28633352172469     
   6.26599922066412        5.51807540946527       0.148802561259344     
   5.73951921444665        3.93765132459619        2.40579876966939     
   4.06806164840652        6.19164145002023        1.63618274543200     
   1.74881234144566        2.39530973319906        3.91842299539461     
   1.71281258289237        7.85691192987035        5.74919234143839     
  1.300877031448346E-002   2.21418586687278        6.40396156478913     
   6.36968063637215        1.75275874816515        3.90188426214021     
   6.24696339726622        7.88340753404454        6.33022871231017     
   3.99509416205573        1.71432750167448        5.73019363931200     
   2.39819337075876        5.64511570227390        3.91140318452238     
   2.27270712262973        3.92083266486453        6.41803684048846     
  1.077596625520265E-002   5.61427303587742        5.79166010518091     
   5.70735939229129        6.31711573698944        3.88299928682517     
   5.68914466131490        3.92912099688238        5.71838129688909     
   3.99380897188875        6.19677346292847        6.31762894544926     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.669109669034     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.227593282821360      -0.275574439312317      -0.185411921690977     
 -0.124221729076335       0.299052031738719      -0.116461470204976     
  2.547852334883339E-003  0.229993126954061       6.288503759571196E-002
  2.105504094888865E-002  8.359121469644513E-003  0.100308314450000     
  0.419974121994003      -0.157578831425010       3.429047350351423E-002
 -1.730172884953548E-002  0.132678206095464       0.139390253953475     
 -0.168081266206173       0.234177399550098      -6.724729352205248E-002
  0.285260303516621      -4.740763070954028E-002 -8.706208727832837E-002
  0.187505911460889       0.127626956166578      -5.607080307245633E-002
 -0.466707668086261       0.303650716560421      -4.496725437408817E-002
 -0.378524231065637      -7.861898009289978E-002 -0.711060248524158     
 -1.412459350271664E-002 -0.470046688084803      -0.266775019110667     
  0.199316598171592      -0.346211927033697       0.234262575852433     
 -0.146220183603762      -0.163750918300974       0.213167959805644     
 -0.376698810576893      -8.413198001842469E-002  0.160321323774392     
 -0.152472032002885      -0.323539451239816      -3.862437271144400E-002
  7.196258296358819E-002  7.132398783853092E-002  4.373210843852655E-002
  1.492325683821758E-002  1.727891340440215E-002  0.173913091354145     
  0.204852077877779       3.128922477860948E-003  8.649020934202748E-003
  9.279107102124105E-002 -0.127301470918245       0.647736079379122     
 -0.124961881337187      -0.108927267419015       0.150598683061331     
  0.137319645643754      -7.371948218311176E-002  4.359613941362004E-002
  0.292230951049830      -8.426731536590217E-002  0.176562805657488     
 -0.216948488576920      -8.862833418749026E-002  0.148328955214957     
  3.392916294820696E-002  3.985832191874288E-002  0.631205379763598     
 -0.296546231221636       0.173273015404811      -0.291338436469191     
 -0.128099542074947       9.545022674617537E-003 -2.212063053521219E-002
 -0.142441859980550       0.121972346881227       4.305044187420646E-002
  3.030925441615825E-002 -9.105628574079652E-002 -3.966414350516494E-002
  0.120354370850550       0.209653851930259      -0.266730445495252     
 -9.677685784999195E-002  5.084313671394571E-002 -0.111607670739062     
  0.159334490332959      -0.202320062294059      -0.195404406179077     
  9.125189484618050E-002  0.244113051574148       6.720740085475438E-002
 -0.336148033517264      -0.157217991216029      -0.248890804735176     
  7.091190505239818E-002  2.415640778034614E-002  0.161571535904389     
 -3.553762301993257E-002  0.224984767179538      -0.197388784343044     
  0.127341989052075      -9.301858439441760E-002 -0.320278189060929     
  0.271525329513322       0.117578152644596       2.215138032562060E-002
  4.824130954100234E-002  0.340392863730779      -0.160058202258810     
  0.131724582137578      -2.547625299303140E-002  0.202413978392111     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.1521992757221       -8.13687567695702       -23.7478500061185     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.145241616453358       -2.35761679607207        1.80296729946183     
**************************************************
     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
--------------------------------------------------
  1.744841553624133E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94113092950304       4.707657458690091E-002 -7.226502827164263E-002
  3.450149973712501E-002   7.86908271477254       9.837334596554739E-003
 -2.804645990958827E-002 -3.065509499670317E-002   8.06501549627887     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.117813743637114       0.214408622675232       4.244661404069172E-002
   4.18477714597136       0.117710873780600       8.139579492809435E-003
  0.238023934485425        4.06193066871391       5.391306756329636E-002
   7.87547515235655        7.69677041555232        3.99799288230953     
   4.08658857851254        4.14267299917681       1.439642332500549E-004
   3.83740540223326        7.76030314438552        4.03723493801004     
   7.77548619496210        3.84346454863101        4.00242486254380     
   3.88082565117946        3.75702182865104        4.03370148853631     
   2.00419287893775        1.96121259673445        2.03711561523709     
   5.99969261484595        2.00023160517535        1.98976187241076     
   2.03792273286505        5.91400859844331        2.03788256071053     
   6.01584965704099        5.93221539472062        1.99985236373102     
   1.97712306647742        1.96629581242262        6.06196606981646     
   5.95398078688278        1.98146885853527        6.01717644057483     
   2.00324115806177        5.90755388114753        6.08206882522602     
   5.98999933180045        5.91570404347634        6.05889009365570     
   2.24302417488581        1.54635072422938       0.162269536962277     
   1.75238562448879        7.85414669003326        2.48022754491436     
  1.030281918166562E-002   2.23247239647100        1.69997666554934     
   5.58172262474495        2.22941903934809       0.151228795019285     
   6.25074477226885       5.072419879222885E-002   1.62602738210966     
   4.01354365220445        1.71355969382914        2.38891086060603     
   1.65583047842261        6.18160991843042       0.181168970381004     
   2.32693467846952        3.96055781083865        1.64197783416586     
   7.94957489699514        5.64456171820551        2.37176231342578     
   6.20811756784286        5.50406403117473       0.128658001792520     
   5.74102624986324        3.91466788116668        2.43397477278915     
   4.06190015889303        6.19177768549062        1.64949489926736     
   1.76888225261022        2.38509892638493        3.91998289213997     
   1.68617573408767      -2.877536054709942E-003   5.72667492473408     
 -6.752652733275332E-003   2.20953951565527        6.41636328496639     
   6.39098082881824        1.71522788356857        3.88079587399111     
   6.23398335774733       3.032331845853854E-002   6.34435605153009     
   3.94077201479090        1.71482687912770        5.72005246254499     
   2.39939494707521        5.62783752021586        3.93713921689872     
   2.27182353268780        3.95232243614597        6.40753971695885     
  1.434767173105495E-002   5.58681663359880        5.79026305358455     
   5.75763425587542        6.33010775169385        3.85745682488141     
   5.71448177489983        3.96377813397656        5.71275214592957     
   4.02267764878813        6.20578019189623        6.33196297559908     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.715494574048     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.781100615952013E-002 -5.618135967684929E-002 -7.198899431009452E-002
 -7.504973581517259E-003  0.161910408128822      -2.830914302780330E-002
 -0.154231988356899      -2.381214977443234E-002 -8.671990981991534E-002
 -8.002543130933067E-002  3.508662640516876E-002  5.868814525287074E-002
  0.334791677081830      -0.102321710199674       7.495683564112852E-002
 -1.542899346809678E-002  3.356981579769604E-003  6.376347912490352E-002
 -5.102134221424443E-002  4.377211876367230E-002  8.061533707787250E-002
  9.752805597787721E-002  2.626681629938075E-002 -7.775719458747338E-002
  0.218996751676253       8.085092998577703E-002  0.216164716474266     
 -0.304726509185580      -0.126819715958854       0.537964163992503     
 -1.623073910380349E-002 -9.995406323428320E-002  0.434857834457235     
 -0.218101358422350      -0.220286809278295       0.133944192088658     
 -2.341704722445039E-002 -7.241658874838894E-002 -4.917520399316879E-003
 -2.874594943807323E-002  0.112475480822661       3.995624710068868E-002
  5.498626424649126E-002  6.934846259334981E-002 -0.160700895992049     
  2.491783750766767E-002  3.627099271842329E-002 -0.198461247252847     
 -1.279642907232811E-002  6.340690455085966E-002 -1.236948534551636E-002
  0.133714423664150      -3.233685874686510E-003 -0.249901731788355     
  0.134064535889917       6.465924535319138E-002 -0.217613668260208     
 -0.135577545540193       0.165749056894540      -0.415311185755104     
  0.122900539135734      -6.903405923229859E-002 -0.216566151727902     
 -5.647705590946050E-002 -6.852880000127175E-002  3.262662171481945E-002
 -0.158842021290053       6.827362110984021E-002 -0.241898134099513     
 -0.205285589087177      -6.738514286873744E-002 -2.286428322894790E-002
  7.100365984428115E-003  7.030236556700044E-002 -0.239921649443865     
  0.266196727452690       3.059658553249526E-002 -7.757424120694165E-002
 -8.790120198120395E-002  0.212717145639889      -0.182403337220673     
 -3.786774233794246E-002 -8.665187869126383E-004  1.030889679773968E-002
 -1.502095074882795E-002  2.211552726507071E-004 -9.489724491771498E-002
  7.297268504427980E-002 -9.894031425725451E-002  0.116583596712016     
  0.198705863091723       0.155604466279466       0.150929079578023     
 -3.307180763909725E-002  7.371545864335007E-002 -4.840463280874783E-003
 -1.714764511746250E-002 -0.226137560220207       0.150194597231838     
  0.313184904280693      -2.019671837011594E-002  3.749331632234086E-002
  0.113827409464962       0.102626487800251      -0.188035081332710     
 -3.009911870497542E-002 -0.180718994031872       0.109414591311778     
  1.361613851997620E-002  0.100526468187336       9.190185704974917E-002
 -6.481020476245095E-002  1.270037847419429E-002  0.289849828902451     
 -0.180798444551955      -0.238058701983443      -3.968066180281735E-002
 -0.204452091895790      -3.045534360178589E-002  0.191164794379054     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.0727259743645       -6.90622240891392       -25.0226793946093     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.746840023379378       -5.07376233960052        3.74626757985471     
**************************************************
     Configuration num.     16
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.899197196966603E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94037691760368       4.945141965631207E-002 -7.500625223602347E-002
  3.448017639012283E-002   7.86629282182945       1.246071586165397E-002
 -2.805380619834249E-002 -3.066312457263579E-002   8.06712798865246     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.117117953563352       0.215890100837090       4.133780657239002E-002
   4.18470812041009       0.118522143525919       7.262909346017932E-003
  0.239739089618664        4.06409898247907       5.689629585237416E-002
   7.87752267656376        7.69457196430958        3.99796434586052     
   4.08739798494637        4.14124038371989      -2.140771576193263E-003
   3.83774786337494        7.75897235688790        4.03777095213073     
   7.77506131127970        3.84416808742701        4.00131884350194     
   3.88138183971812        3.75825916465414        4.03251962779906     
   2.00724815333658        1.96229549675069        2.03849737102793     
   5.99510282057278        2.00153064967921        1.99552612992392     
   2.03521507033020        5.91259088031399        2.03555549636958     
   6.01449908316909        5.92836124587939        1.99844461622722     
   1.97572579858905        1.96518499464406        6.06770030768755     
   5.94697026377702        1.98107577531462        6.01665601802415     
   1.99859021449840        5.90611636353525        6.08498956914156     
   5.98736808282791        5.91163927486530        6.05904440692417     
   2.24303001055399        1.55185294839922       0.165642083485576     
   1.75768730482562        7.85598906397515        2.48709077285603     
  8.539233978875405E-003   2.23141503600973        1.69966863952507     
   5.58200206044033        2.22760103585460       0.171121374283702     
   6.25355194633177       5.201426907628816E-002   1.62730388371945     
   4.02659711629647        1.71540945596510        2.39014252032299     
   1.66456055506550        6.18188286827302       0.184529103512091     
   2.32375638367803        3.95047323979339        1.64627523835447     
   7.94750420355193        5.64336782739045        2.39033041152671     
   6.19378430897438        5.50346689898746       0.125319326772457     
   5.73807767232116        3.91496362110039        2.43402143309030     
   4.05890104946211        6.19114792796048        1.65133423129775     
   1.77378648635310        2.38344687964278        3.91546618622492     
   1.69049372804728      -1.014036406079513E-003   5.72200493576893     
 -4.994768561938056E-003   2.21347501838895        6.41988950113044     
   6.39583045424155        1.70634602231052        3.86516718961767     
   6.24086686170120       3.407721826447135E-002   6.34991195636432     
   3.93186583993121        1.71539134576846        5.71347168097507     
   2.40328305492942        5.62449661072925        3.93374101224965     
   2.27036063539970        3.95741473464820        6.40286987394619     
  1.396459600720780E-002   5.58157412790459        5.78717815011763     
   5.77198553253039        6.33633901753381        3.84795715072553     
   5.71714722005858        3.97052360567435        5.70665786469404     
   4.02520206293112        6.20661669594042        6.33889517329938     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.674759768575     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.537971901755687E-004  2.175689640755755E-002 -6.627362509630652E-003
  1.313901461779233E-002  0.129984390658102       3.876889779710961E-002
 -0.172209804384174      -0.117345016625028      -7.749083426389750E-002
 -7.843233768047235E-002  2.593514628118332E-002  9.063994546570515E-003
  0.292737009643134      -8.464023417434209E-002  0.137167243319145     
 -2.730456264045009E-002 -1.012561226749110E-002  1.970652081256637E-002
 -2.043221569057489E-002  1.607812046572567E-002  7.511528945876407E-002
  3.715512398821472E-002  2.020558910490300E-002 -0.104475010333263     
  0.177439009567109       6.367809502448087E-002  0.220070452571135     
 -0.189322053105789      -0.189661888822424       0.508139600611962     
  5.689670179320407E-002 -0.110743684847324       0.578634358504238     
 -0.219675224224924      -0.143533510567894       0.158942191366349     
 -3.744983690335177E-002 -2.741284217330520E-002 -6.305512747256081E-002
  5.873323210524599E-002  0.146942496197173       1.618867225287996E-002
  0.121835789401523       0.104480092960706      -0.206812513213783     
  7.660754440352330E-002  0.133410626926168      -0.205479826541499     
  1.330684553952368E-002  3.224210174252810E-002 -7.440248000626778E-002
  0.136507484149335      -8.328822216107033E-003 -0.282973946098483     
  9.887262285258631E-002  8.998820861610926E-002 -0.231246812706777     
 -0.194336615941806       0.212141063290288      -0.717309334110509     
  0.124082648079555      -9.446843501469410E-002 -0.280546223383002     
 -0.126724688935341      -9.242922677289921E-002  6.241812778143372E-002
 -0.234339838262083       6.084120903983087E-002 -0.302227964894442     
 -0.176874233992844       6.534826604684229E-003 -8.058207026408780E-002
  3.750832602487648E-002  7.862468777179733E-002 -0.400642490113016     
  0.373153220001720       3.077582826252615E-003 -6.843555102587877E-002
 -7.926439130341090E-002  0.215802309318426      -0.159379157696055     
 -4.595620518698956E-003 -9.214436230321508E-003  6.481775132442079E-003
 -3.197180772515126E-002  1.405035699864722E-002 -3.096865440331744E-002
  5.820665920859006E-002 -0.122325416969809       0.166154939164949     
  0.161644939559829       0.138484941848459       0.149483011580278     
 -5.751648108936680E-002  0.144514691999375       0.234632476696849     
 -7.826297434612088E-002 -0.266629726748713       0.111732510081166     
  0.409688996809316      -5.482136789129349E-004  0.100750334117680     
  0.107028381131478       0.129129449729825      -0.148598722928301     
 -1.601044733933704E-002 -0.247452191757125       0.148440808393560     
  3.228026859963327E-003  0.129726797807223       0.153939304456093     
 -0.190762534880959      -6.943155522001040E-004  0.416968940419313     
 -0.219073026461164      -0.348549559955894      -1.832491629363537E-002
 -0.235325131875482      -3.905181663660909E-002  0.140484574152885     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.6326965354251       -5.47318252141555       -22.1907712928554     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.634570598134659       -5.39219000858671        4.26979445002671     
**************************************************
     Configuration num.     17
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.899197196966603E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93953288205258       5.217456604938828E-002 -7.713334295765994E-002
  3.445661524581847E-002   7.86303894363313       1.514231253730092E-002
 -2.805976925715646E-002 -3.066964226274989E-002   8.06884272063283     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.116164415685428       0.217447823125837       4.004331315274612E-002
   4.18447265781113       0.119763519448421       6.779671751965883E-003
  0.241702353429636        4.06665160143156       6.003500739704487E-002
   7.87934374051070        7.69268490902112        3.99873372425862     
   4.08840901511876        4.13980668084344      -4.442092482978370E-003
   3.83796486624729        7.75707580852531        4.03849264733746     
   7.77446067491797        3.84530384455521        4.00059081987118     
   3.88152018706865        3.75994869409556        4.03111671240468     
   2.01124251836603        1.96276503511135        2.04136806927620     
   5.99027859743594        2.00215252535433        2.00361884934852     
   2.03339161619229        5.91108817980207        2.03605008465549     
   6.01101292689631        5.92395410572164        1.99848318067038     
   1.97421611022619        1.96448737877238        6.07311353996143     
   5.93998260747654        1.98243571101211        6.01688506739038     
   1.99422187512077        5.90417498369073        6.08663173620949     
   5.98490296890728        5.90739199644253        6.05825853427207     
   2.24238892761159        1.55780053778595       0.169356078484619     
   1.76396068405008        7.85837925854757        2.48902423164583     
  4.992359753355462E-003   2.23094590752326        1.69680521564280     
   5.57993975810108        2.22682518004429       0.184996786522403     
   6.25902419658228       5.362983354542410E-002   1.62729644243868     
   4.03842954497482        1.71886133352164        2.39183036380066     
   1.67159472653370        6.18342742316266       0.185199476088873     
   2.31934633077771        3.93754439191694        1.64898053768600     
   7.94533232107151        5.64307642054091        2.40334438244967     
   6.18473712357277        5.50159709389622       0.124597120730620     
   5.73462459310995        3.91694689313448        2.43185558888622     
   4.05711807474183        6.18987058800690        1.65415280728995     
   1.77805591645055        2.37953280726097        3.91051302100964     
   1.69621099480155      -1.365157919771383E-003   5.71994863045435     
  2.768762035438638E-004   2.21886018449113        6.42511429034909     
   6.39936035940403        1.69885269278969        3.84672894200318     
   6.24510838422534       3.450947107598579E-002   6.35617646804611     
   3.92990381046447        1.71750838534399        5.70719084805422     
   2.40912133795345        5.62236379677211        3.92868031159144     
   2.27009316970947        3.95860191845342        6.40016137122550     
  1.130288656756358E-002   5.57649612527975        5.78707776406605     
   5.78362194644522        6.34188673501061        3.84100075121596     
   5.71614462921439        3.97089928332350        5.70010751216184     
   4.02719617276961        6.20609118231283        6.34677198689453     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.637688161303     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.921018626200653E-003  7.569519161199501E-002  6.624917732226768E-002
  2.235820377292632E-002  0.120494225569654       7.797328482235123E-002
 -0.186055226010065      -0.194218725939041      -5.314899741363853E-002
 -6.590415784598617E-002  2.131599581362124E-002 -4.673249018807196E-002
  0.253394378550404      -9.589855249244256E-002  0.188408737048555     
 -2.365585303261504E-002 -6.520868764655841E-003 -4.628308999910897E-004
  1.351926018655266E-003 -2.445760252229372E-002  5.576450777115319E-002
  6.680173751852542E-003 -8.121758781735829E-003 -0.122444242877504     
  0.104889099761973       4.813457331778117E-002  0.159393889874665     
 -8.130757300430148E-002 -0.217885348064750       0.318887788144261     
  0.102720732186013      -0.123260430134656       0.591574003115793     
 -0.177123186830160      -6.565804013132058E-002  0.152925668925766     
 -2.789934646422428E-003 -3.961849702647172E-003 -0.104601532928994     
  0.158446430814411       0.128312772936508       2.165855553055651E-002
  0.186175338996951       0.106972550083417      -0.208866752709566     
  9.903439039558869E-002  0.194680751460178      -0.185984173496039     
  5.218017130195630E-002 -4.293101997754874E-003 -0.132808676308349     
  0.125311177160117      -1.605821128126556E-002 -0.271292526059266     
  7.804959685055872E-002  0.107128480659177      -0.218685305143667     
 -0.235197372964373       0.237380018714814      -0.914299400041984     
  9.798277410195097E-002 -0.124799838585507      -0.316755842553061     
 -0.188183455630721      -0.127481784919051       9.842944402717918E-002
 -0.276562484051311       3.281136477758524E-002 -0.305111260711555     
 -0.140996639444887       0.108091440902545      -0.114747569710713     
  6.137594871866979E-002  7.767587632575783E-002 -0.497086638690826     
  0.431369557220305      -1.102366878833738E-002 -7.444244512845812E-002
 -7.221657210152677E-002  0.207113155153912      -0.114304503059120     
  2.402178091312587E-002 -1.506141230160295E-002  7.698902855514432E-004
 -5.526883745973079E-002  3.646199655026663E-002  5.673012215736248E-002
  3.423554086330773E-002 -0.112378230984038       0.184629845923977     
  7.519280100431394E-002  0.102555662264273       0.116095689598417     
 -4.967915650665013E-002  0.193841948913510       0.528516028163548     
 -0.118967536461233      -0.250866113647479       5.857074651503437E-002
  0.416772128329974      -1.572857480378319E-003  0.144678954199148     
  7.877382826074331E-002  0.150965912782700      -8.061948837588563E-002
 -1.080383121754578E-002 -0.263887720827246       0.156360711077161     
  1.293921915709651E-002  0.142122426561469       0.176743696084124     
 -0.293179186568344      -1.848296904267167E-002  0.526000209571794     
 -0.225341748243835      -0.364635487367270      -2.591964304833055E-003
 -0.250570087890462      -5.492863459728838E-002  8.484135363133896E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.0602593257754       -4.14652051370455       -19.5657703138756     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.386198758456318       -5.65934789855889        4.77398196006778     
**************************************************
     Configuration num.     18
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.899197196966603E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93757945247958       5.497434485463050E-002 -7.904499556691456E-002
  3.443081660300395E-002   7.85880031820243       1.722165367581712E-002
 -2.806383471436941E-002 -3.067408585305187E-002   8.07001177995905     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.114598850809350       0.219389434975818       3.885999108004565E-002
   4.18388285477938       0.121557345433012       6.409494176411260E-003
  0.243078657601211        4.06861228498716       6.272804915165275E-002
   7.87937223940270        7.69035578625175        3.99895332840848     
   4.08846523195571        4.13768682276100      -7.556529378179952E-003
   3.83758458558720        7.75401517843468        4.03858849060186     
   7.77338157619040        3.84578906693190        3.99947388724123     
   3.88079410743426        3.76118994828306        4.02899630505001     
   2.01539462065411        1.96286698124591        2.04461251048919     
   5.98407433912648        2.00136738092283        2.01122785687948     
   2.03270506301486        5.90837735892835        2.03852342137182     
   6.00628668647723        5.91807925512197        1.99917180665786     
   1.97290963596906        1.96372460903188        6.07756223589895     
   5.93231005510266        1.98437469399852        6.01755953395399     
   1.99081762238435        5.90165942703591        6.08619707631042     
   5.98149533791884        5.90298383523282        6.05487239971689     
   2.24155679057931        1.56284204504316       0.172957300894455     
   1.77225331248589        7.86113407158618        2.48596279675797     
   7.93934784161284        2.28545791682975        1.61281456068770     
   5.57270389076170        2.22695737355208       0.192048661175261     
   6.26553714669533       5.393523653548931E-002   1.62483021530329     
   4.04917651338520        1.72248106078203        2.39530671707884     
   1.67685596565970        6.18449524739103       0.183525897532160     
   2.31358220187535        3.92289084351776        1.65155050105497     
   7.94196024490825        5.64375274974182        2.40850559057050     
   6.18019863494829        5.49868997836026       0.126699946954407     
   5.73157691323418        3.92054114249537        2.42821106401710     
   4.05808703848666        6.18717355204445        1.65599245168029     
   1.78171994442581        2.37424034774423        3.90464865254544     
   1.70203655727158      -3.684643912532378E-003   5.72105721953806     
  8.156884984225314E-003   2.22707926227671        6.43134394788793     
   6.40117971144410        1.69431728708281        3.82495016166580     
   6.24544813504197       3.289418693348183E-002   6.36266743686916     
   3.93400262234105        1.71948466979093        5.70263748828142     
   2.41542612614199        5.62150109712272        3.91881622528334     
   2.27055901733213        3.95540615233760        6.39830014272060     
  7.448508150611530E-003   5.57283946209845        5.78929830182838     
   5.78933828468540        6.34816696072730        3.83760181302907     
   5.71072616524702        3.96551479784808        5.69375890535891     
   4.02707955056688        6.20461668566596        6.35565490829967     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.611377127432     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.873275239835298E-002  0.101244406018872       0.129565186956603     
  1.526735014049146E-002  0.111981633665003       9.921161332690287E-002
 -0.185859773477723      -0.243087252487270      -2.244935157673127E-002
 -3.638300661818394E-002  2.019566404694326E-002 -0.104934093717361     
  0.218891703645521      -0.102440652479780       0.230796577921501     
 -1.787714406589239E-002  1.881952239904881E-002 -4.627353884873843E-003
  1.341579353890404E-002 -5.883906992979655E-002  2.749704381490125E-002
 -3.411897182023814E-003 -5.135575624340299E-002 -0.134639151083027     
  2.478879539330943E-002  2.551886110022447E-002  4.793751711325318E-002
  2.225185544662370E-002 -0.198627896688629       6.497020909491269E-003
  0.117794088169486      -0.115180801788027       0.467376615133296     
 -0.120165109950048       1.736517487983737E-002  0.126285781175658     
  6.850886976591797E-002  1.515898264612089E-003 -0.127899769838949     
  0.267026101753250       8.293346401297583E-002  5.311212847959254E-002
  0.241303437175263       7.860079942266215E-002 -0.162970742298028     
  9.519425063223919E-002  0.227557487195721      -0.138283806391248     
  9.754998478365910E-002 -3.416073603324182E-002 -0.184538453777224     
  9.190157829350132E-002 -3.947697323947401E-002 -0.216426105258508     
  5.263322821897080E-002  0.115039333988557      -0.189571558161781     
 -0.240942359886832       0.238909167311817       -1.00975613014324     
  5.225589349163041E-002 -0.143207107284182      -0.320446100400843     
 -0.257283661219639      -0.160507209471945       0.127779801618057     
 -0.289140258166749      -1.068171628929045E-002 -0.252395486533494     
 -9.251434342261379E-002  0.224391768966061      -0.135733397995251     
  8.486561085960068E-002  6.777663018250732E-002 -0.516229453401963     
  0.449038547367003      -2.148267805277859E-002 -0.108195822113799     
 -6.866098693184580E-002  0.185336281077892      -5.369349878685340E-002
  2.369285384561835E-002 -2.433877811719839E-002  2.582573884087646E-003
 -8.401426191222913E-002  6.265883263357293E-002  0.172634964178895     
 -1.274393862857756E-003 -6.644071492844390E-002  0.164082543388691     
 -5.630028907808443E-002  4.035864363135456E-002  5.114315525209558E-002
 -2.983610739072501E-003  0.206777372307196       0.883880063044020     
 -0.136595660605090      -0.187444344100815      -9.548920157222975E-003
  0.346445360291484      -1.628265706494066E-002  0.161911589456543     
  3.829448505537090E-002  0.158903870732764       4.423662429577781E-002
 -8.103354589736987E-003 -0.229458983584967       0.131559058596678     
  3.900989983922481E-002  0.131720330192483       0.153396935803226     
 -0.347794683522486      -5.367604247515769E-002  0.592842042885424     
 -0.203156436489724      -0.306432223240591       4.700610126683857E-003
 -0.249387066694421      -8.402433034353091E-002  1.412786139455016E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.7089831063930       -1.99001801528030       -16.4853323610046     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  3.430916999983633E-002  -5.88660902699496        5.25656825790821     
**************************************************
     Configuration num.     19
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.899197196966603E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93449588209888       5.791705706643338E-002 -8.077189335157854E-002
  3.439909121071789E-002   7.85342836377750       1.957631225106402E-002
 -2.806633390410489E-002 -3.067681749543543E-002   8.07073044477219     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.113187976663248       0.221141255159722       3.764393801903207E-002
   4.18255517268746       0.123696798211649       5.934164537439164E-003
  0.244884630807454        4.06954934771254       6.549781328439259E-002
   7.87734086275120        7.68744596782707        3.99884379123674     
   4.08778182774769        4.13493232725436      -1.062491231864833E-002
   3.83661303974359        7.75015565438302        4.03897503172862     
   7.77140981451903        3.84554139833889        3.99850962067197     
   3.87932131955401        3.76186386695717        4.02629169459479     
   2.01890870130022        1.96342033984821        2.04842538769006     
   5.97720744212356        1.99944257632922        2.01726767011086     
   2.03318668149345        5.90421767746448        2.04379415950028     
   6.00136489633545        5.91180158605417        2.00076738126454     
   1.97120780389929        1.96319027671874        6.08166178607609     
   5.92524122115844        1.98673574778938        6.01781522984457     
   1.98861731278984        5.89901806091310        6.08493412811091     
   5.97661113065441        5.89886976858832        6.05048294006231     
   2.24264542818354        1.56681162134230       0.177093512772172     
   1.74666206714233       1.161454482035596E-002   2.46094757164147     
   7.92938996849988        2.28884244187921        1.60516893860976     
   5.56229118059100        2.22886434693580       0.191991784520627     
   6.27145176004948       5.294797507619711E-002   1.62009592915787     
   4.05699252690688        1.72497050572023        2.39918148844836     
   1.67980264686963        6.18455799971751       0.182784407546116     
   2.30465190523980        3.90904249465399        1.65394411833114     
   7.93525865561317        5.64525863137277        2.40635154531718     
   6.18005576203060        5.49359558029050       0.133064232385536     
   5.72791324899677        3.92393225569859        2.42404926875914     
   4.06054382059457        6.18351554898928        1.65627575493366     
   1.78334197726601        2.36826365643009        3.89805990033675     
   1.70697798378790      -7.903110246066604E-003   5.72536956795935     
  1.700330742384674E-002   2.23799100457224        6.43611092569730     
   6.40087971270563        1.69393037550764        3.80510179375315     
   6.24405986476430       2.821325969341407E-002   6.36886759250994     
   3.94203066649446        1.72242332130028        5.70173736160271     
   2.42107264314128        5.62240188464710        3.90811426527765     
   2.27083927860629        3.94750888268791        6.39739260464359     
   7.93817027536562        5.62895173885572        5.71451336548598     
   5.78681521386624        6.35276165681403        3.83766772126296     
   5.70284615625605        3.95512814538306        5.68787895376802     
   4.02381526938038        6.20218919552763        6.36525734037210     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.591579501568     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.341057311239695E-002  0.103125040114615       0.181649177414706     
 -2.408430484736866E-003  0.110299004881728       0.114986247629178     
 -0.184563215432919      -0.258703357905503       8.283034691439544E-003
 -7.672075762329509E-004  2.265496220461628E-002 -0.155467427127194     
  0.189178209766528      -0.103858239406899       0.269696502488459     
 -2.000020334212861E-002  6.233230681364407E-002  8.142610603989490E-004
  1.416240737189572E-002 -7.624925980450488E-002 -4.837440771333118E-003
  5.203248552597387E-003 -0.100021097959640      -0.136891739750346     
 -5.445598973744865E-002 -1.236638213561789E-002 -0.104807668695082     
  9.704369372767326E-002 -0.134583901002174      -0.374019158624242     
  9.647625034507724E-002 -7.363420417970061E-002  0.237399754016982     
 -8.260979937690031E-002  8.356140987400623E-002  8.667066069161672E-002
  0.164723700923385      -1.304584671976720E-002 -0.140271412598661     
  0.367007466344667       1.037144415928641E-002  0.108327244787489     
  0.271825387174277       8.497352659417595E-003 -8.210579914302472E-002
  8.288425856501951E-002  0.217400361349993      -7.610974093876162E-002
  0.120890658908186      -4.992469170360087E-002 -0.240469485581340     
  3.907409123835142E-002 -9.303775728662414E-002 -0.130573066761727     
  5.735381687623023E-002  0.106607200515043      -0.150567712111821     
 -0.219961863481855       0.211000868366197       -1.00124706292835     
 -2.044531989146444E-003 -0.138946046030645      -0.289048449718367     
 -0.305862288136249      -0.181298851921733       0.153043453966489     
 -0.278560682746241      -5.662804732630558E-002 -0.186055281040075     
 -2.788691070309118E-002  0.333515715296026      -0.139613682202968     
  0.121121323784627       5.314195850761892E-002 -0.450987533752662     
  0.423828308520429      -2.375288898779612E-002 -0.188036980797174     
 -7.357529995545367E-002  0.158987395339859       1.525931133392698E-002
  7.119377957462016E-003 -3.904101702408617E-002  1.591881514875605E-002
 -0.109477823488048       9.338983413498922E-002  0.322466972034120     
 -4.329715322651678E-002  2.199404281501659E-002  0.113100397399421     
 -0.203154254157705      -4.713837228334515E-002 -2.323273119967379E-002
  6.927902025290962E-002  0.172666436179188        1.23023876543735     
 -0.144146049047933      -7.193499321805917E-002 -8.382337527119404E-002
  0.220746760677091      -5.123205612536589E-002  0.144463068513748     
 -4.945548475417437E-003  0.145972413047848       0.206156289095594     
 -3.675806573119305E-003 -0.134523816987236       8.681651730472972E-002
  7.069389339750219E-002  0.100567931219866       8.691391827425689E-002
 -0.341397068223143      -9.203609332556863E-002  0.628500556721761     
 -0.165109837181539      -0.173779599438782       5.889286046259876E-003
 -0.226825834206933      -0.124244139629200      -5.886602663780236E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.89012841500360       0.671402488477642       -13.2421249993678     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.423438797477322       -6.07867718317302        5.73397864332267     
**************************************************
     Configuration num.     20
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.899197196966603E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93191220195068       5.904817672166833E-002 -8.184911492168899E-002
  3.437593500506459E-002   7.84968913958694       2.152543070604136E-002
 -2.806875190435637E-002 -3.067946039696430E-002   8.07142576282533     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.112132864710603       0.222489539813958       3.686827284481904E-002
   4.18107521696266       0.124509393057484       5.482460440810125E-003
  0.246298096797015        4.07004045418851       6.758652498072548E-002
   7.87555106422986        7.68443357773138        3.99906387361471     
   4.08722462907353        4.13273193325059      -1.274667053636449E-002
   3.83574177472563        7.74730823367130        4.03967708170723     
   7.76990385055655        3.84394434067196        3.99866095811739     
   3.87801762106462        3.76202719193253        4.02468405708261     
   2.02137457560207        1.96408712476435        2.05083072155296     
   5.97205544282497        1.99747158013320        2.02066116002973     
   2.03374281123763        5.90085972775274        2.04869539386291     
   5.99808022780592        5.90697402745630        2.00260792739607     
   1.97030606296017        1.96253695645162        6.08419536611280     
   5.92130742005968        1.98781126615190        6.01820823857312     
   1.98887215363185        5.89739074656213        6.08465436426485     
   5.97285154151104        5.89578834292509        6.04786499700908     
   2.24421762001186        1.56877035948352       0.180706700615616     
   1.75401800041592       1.958433877192486E-002   2.45479066863961     
   7.91982910239106        2.29049930633903        1.60092397393493     
   5.55359583675630        2.23042162446370       0.189678802486699     
   6.27415899383461       5.031028160330859E-002   1.61538322665364     
   4.06197387821102        1.72623232783219        2.40384901829076     
   1.68010165021642        6.18455153587505       0.183188889770570     
   2.29813777987562        3.89940094818238        1.65697330236211     
   7.92967624121412        5.64554375989581        2.40060198944084     
   6.18304091773857        5.48864544061966       0.140311360292195     
   5.72620748752335        3.92564736852222        2.42077758037020     
   4.06363159560663        6.18026224846389        1.65771392515457     
   1.78328373556016        2.36363331591185        3.89484592830402     
   1.74463233068321        7.83847104481128        5.75119571217996     
  2.315029483659085E-002   2.24470155906301        6.43921969943140     
   6.40017500697427        1.69502695766020        3.79461370422333     
   6.24162725463153       2.326121450758941E-002   6.37266319764262     
   3.94885022964869        1.72415156255258        5.70325209452901     
   2.42427554498650        5.62455381363673        3.90102348866817     
   2.27074339532745        3.94042237606109        6.39729440223538     
   7.93222248754586        5.63116465840385        5.71900498359568     
   5.78224925576700        6.35441053041372        3.84000284609358     
   5.69577953991272        3.94486679217550        5.68428757525384     
   4.02129332408268        6.20008012603880        6.37203752375165     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.574401995756     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.339325330499729E-002  8.554008404870908E-002  0.217146418095117     
 -1.258860824421006E-002  0.114209416466452       0.122584144354092     
 -0.188685417411046      -0.265000115406352       3.882336766626249E-002
  1.058706631953332E-002  3.213573520849581E-002 -0.187285834431957     
  0.178349583752962      -0.116747015592102       0.296576022972761     
 -1.441923870338926E-002  9.920991571740927E-002  3.850326564016258E-003
  7.206486614655098E-003 -8.507721901855639E-002 -3.977121019544886E-002
  2.123585911629212E-002 -0.139841187633899      -0.137221623204880     
 -0.111941736838901      -4.611719394029633E-002 -0.197038915040630     
  0.143037257542954      -8.442871041575568E-002 -0.617961436201962     
  7.071147305356353E-002 -2.875221708269287E-002  4.489158297781648E-002
 -5.794597161927868E-002  0.123097442245441       6.455324110257338E-002
  0.234573268150624      -3.172829124421414E-002 -0.145421447482986     
  0.427286217186775      -5.879634253454154E-002  0.150490129069382     
  0.262944410139570      -5.239004965614789E-002 -1.957788636850951E-002
  7.388995109645542E-002  0.193594973256320      -3.118687411919352E-002
  0.129327647463778      -5.372372585824983E-002 -0.292032359360883     
 -8.179063522421195E-003 -0.149982499745092      -6.323547520403931E-002
  7.628508110137414E-002  9.724128435147675E-002 -0.131188556707119     
 -0.196354149405320       0.180868060478237      -0.962566466376281     
 -4.071306339090364E-002 -0.120045381433185      -0.250352472872120     
 -0.332631915997800      -0.189239917170463       0.160257529923327     
 -0.254994159283743      -9.143197050257626E-002 -0.144762585728627     
  2.161152773626044E-002  0.409901881597529      -0.146459775607628     
  0.150400996601253       4.039870363902470E-002 -0.364203396938742     
  0.380242107704635      -2.298166821893961E-002 -0.275977417856820     
 -8.651251964795910E-002  0.141385322828560       6.904157534366033E-002
 -1.940657922823724E-002 -4.939255707222253E-002  1.580418873416270E-002
 -0.122393786451351       0.118114631976212       0.427542081871284     
 -7.024454702252762E-002  9.269371666939288E-002  7.135379061477851E-002
 -0.303824086409563      -0.104930717981215      -6.954453105247342E-002
  0.124115390749343       0.130935828303947        1.43172699818745     
 -0.143101579231078       2.463043818280453E-002 -0.125891923085616     
  0.118010935742095      -8.106299313142633E-002  0.122194931748706     
 -3.292309903168352E-002  0.123148844820190       0.338715944002252     
  1.596755697462345E-003 -4.897191130041348E-002  5.530878903583993E-002
  0.105631631827556       6.403702476346958E-002  3.127228087935192E-002
 -0.310910260175825      -0.118486846825873       0.632390740979605     
 -0.125836749428662      -4.362011227813144E-002  1.312446440608581E-002
 -0.206787454021471      -0.157591300821309      -0.101039070420964     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.67784695573279        1.49510575053513       -11.6667442281716     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.645299391684513       -6.07766094131642        5.97417925458873     
**************************************************
     Configuration num.     21
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.906906207708792E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92782877568097       6.008842722802463E-002 -8.327804523272916E-002
  3.434571085527972E-002   7.84457102659464       2.376821192395284E-002
 -2.807219599612741E-002 -3.068322482809473E-002   8.07241614286573     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.110820083811158       0.223987929558857       3.563477227819740E-002
   4.17873370729903       0.125244463060318       4.443606591833491E-003
  0.247821739738706        4.07032447107407       7.049234958277098E-002
   7.87243503479386        7.67951251077841        3.99856730980957     
   4.08599259811486        4.12941960615723      -1.571877533700534E-002
   3.83446207075673        7.74385485616316        4.04082664139996     
   7.76695480131048        3.84108468330858        3.99887037496867     
   3.87646181744025        3.76232367625702        4.02200048882395     
   2.02444299109794        1.96492170310518        2.05318995480134     
   5.96512914755408        1.99440345566046        2.02426979166760     
   2.03458384522593        5.89621964844450        2.05445314169231     
   5.99278345156216        5.89979767464359        2.00514732891295     
   1.96915111191633        1.96077679847326        6.08765484755105     
   5.91763983178546        1.98801262878873        6.01893803374658     
   1.99058782053412        5.89419201238705        6.08377064171016     
   5.96734031412877        5.89194340932173        6.04315633963088     
   2.24645181092280        1.57178952944452       0.184447747805797     
   1.76415948929153       3.070042719209171E-002   2.44507827072234     
   7.90425250384355        2.29272298030505        1.59298843894203     
   5.53963679498501        2.23328545819442       0.179642278805686     
   6.27586267676743       4.477409012936897E-002   1.60709554517708     
   4.06695666580589        1.72720489121967        2.41087758610799     
   1.67895603416838        6.18343172821977       0.183123157413609     
   2.28896030557405        3.88785253586759        1.66056310358658     
   7.92066531912227        5.64632361485839        2.38606781050763     
   6.19155590650100        5.48205487176456       0.149603887647880     
   5.72409648111319        3.93006773633143        2.41537873260641     
   4.06900712191427        6.17410410400966        1.66007402584575     
   1.78093558149710        2.35892527587898        3.89282611150418     
   1.75059791630979        7.82949685954763        5.75996547775807     
  2.893963262909364E-002   2.25279257936440        6.44246208993236     
   6.39996685748180        1.69961834584962        3.79258585269059     
   6.27077739522435        7.85904745870614        6.39925478398944     
   3.95868581192732        1.72481247378423        5.70602221839628     
   2.42770951992308        5.63019453703042        3.89384523026836     
   2.27045754455815        3.92889357924873        6.39614672414759     
   7.92292933612559        5.63361671849613        5.72527561149246     
   5.77092720573924        6.35467531698977        3.84962171797769     
   5.68345002588608        3.93006104524687        5.67938642347615     
   4.01800651575594        6.19562037274081        6.38212020585689     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.566892527175     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.138845675091308       6.585725758744174E-002  0.239057529711123     
 -3.338628055504306E-002  0.114942325696261       0.128779167853034     
 -0.177409298558110      -0.259814483767661       5.790302778882938E-002
  4.388387184032872E-002  4.259697241003172E-002 -0.210198513435848     
  0.153571548579843      -0.105411926340204       0.317949092289626     
 -2.415809189132721E-002  0.154906855485452       3.192966412175452E-002
  7.673279978847572E-003 -6.974112254035568E-002 -7.100716883801134E-002
  1.991620939683812E-002 -0.178486796452488      -0.125227581953560     
 -0.184080481925414      -7.959936363312044E-002 -0.289644802739772     
  0.203117541967884      -1.754761662161469E-002 -0.870783470711867     
  3.143950758118685E-002  3.722505957280542E-002 -0.205448740722599     
 -1.960020338053188E-002  0.176778714631156       4.739350356667329E-002
  0.321862807157608      -4.951080810980758E-002 -0.153748216021827     
  0.467741772588630      -0.143145653679566       0.195593615592775     
  0.233772648965914      -0.132639021031539       6.309095769198311E-002
  5.001049138695199E-002  0.139098825437003       2.287317449763902E-002
  0.135851322214292      -5.663813432483270E-002 -0.352464390710446     
 -8.223395888942543E-002 -0.242032813331630       3.003064489751403E-002
  9.787416663886603E-002  6.649817128173312E-002 -8.358607874404790E-002
 -0.140284660406597       0.113260240419166      -0.793606348422652     
 -9.602483216761644E-002 -7.305878526744182E-002 -0.157480971037797     
 -0.334779994487809      -0.184397751429438       0.157459703977164     
 -0.201952800967966      -0.128880870418324      -9.445140868652750E-002
  8.956189915206875E-002  0.509641688502903      -0.141220277015380     
  0.181026588887600       2.145858660305354E-002 -0.186475619758106     
  0.275380227611251      -1.584082649878069E-002 -0.381819752659464     
 -0.108669822253411       9.315774637932307E-002  0.138850896849291     
 -6.046176900052479E-002 -5.942067585317148E-002  4.869799490507346E-003
 -0.130294332144566       0.138305253495773       0.526367786709798     
 -0.121445976904702       0.178671137037058       6.495414896381294E-003
 -0.410210591028626      -0.180618431697403      -0.123256970387279     
  0.171984466999213       7.087200512052091E-002   1.48511406536989     
 -0.123430263907582       0.168443303174883      -0.159293455067093     
 -2.738677349427807E-002 -0.120407550397037       8.541496599712955E-002
 -7.518409839176073E-002  7.466173536019233E-002  0.495548274540728     
  1.301017469084833E-002  8.013783159028272E-002  1.569657331534506E-002
  0.163913093919694       1.778872371376672E-002 -5.915936375213855E-002
 -0.216095810999798      -0.161042483001831       0.545835204891679     
 -5.964654494255641E-002  0.147061850580546       2.462887743643251E-002
 -0.180747649654904      -0.202930583408938      -0.146223475001835     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.21152749967262        4.66824309472800       -10.2918192904109     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.05254632029226       -6.21920254723626        6.41502534085337     
**************************************************
     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
--------------------------------------------------
  1.906906207708792E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92323799809956       6.109101866814293E-002 -8.501882973094356E-002
  3.431953231478903E-002   7.84006717162486       2.562098187982052E-002
 -2.807580126247046E-002 -3.068716542476388E-002   8.07345287011771     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.109620177875211       0.225475876487656       3.460978438372227E-002
   4.17622775216148       0.125746193365725       3.109877671321947E-003
  0.249555201395708        4.07111560952208       7.285468915486801E-002
   7.86865014614343        7.67471392397664        3.99738328440117     
   4.08433986095920        4.12632982269358      -1.804570075872549E-002
   3.83325405753604        7.74116646694720        4.04184971792710     
   7.76344519632310        3.83826273412072        3.99862064277361     
   3.87499415209200        3.76321951010582        4.01863025816078     
   2.02608359333173        1.96563140580838        2.05441044759658     
   5.95872216430868        1.99162385573050        2.02424355145881     
   2.03449530284916        5.89249248426559        2.05914691427779     
   5.98727285547717        5.89329801809547        2.00851574732254     
   1.96956708765269        1.95917753391416        6.09055063326880     
   5.91507442793884        1.98647444940051        6.02046517523213     
   1.99403895338833        5.89098649523514        6.08213246440366     
   5.96177717220642        5.88875388716780        6.03791920154936     
   2.24952649419133        1.57310423125873       0.185099594769978     
   1.77215075134088       4.030369748351453E-002   2.43336011838759     
   7.88664930869768        2.29751591185594        1.58343882027388     
   5.52428556368156        2.23774846066158       0.161209909385704     
   6.31123631821416        7.87850865419087        1.62110967315881     
   4.06909355306594        1.72732259251791        2.41837885842083     
   1.67651280348712        6.18252773727500       0.182946068399369     
   2.28133656302773        3.88082285036031        1.66283320684007     
   7.91171140429124        5.65035818016583        2.36724430909640     
   6.20319285850874        5.47862062001692       0.154543878589268     
   5.72043775074921        3.93453453025297        2.41006404818761     
   4.07400538409161        6.16744107919309        1.66323282947991     
   1.77646891001842        2.35527179884966        3.89773471481066     
   1.75490139247771        7.82355528884333        5.76977868517178     
  2.911623825028574E-002   2.25857430449928        6.44237390238320     
   6.40125952914103        1.70546140181473        3.81065147545137     
   6.26260895926394        7.84651734460839        6.39880546852594     
   3.96641950415552        1.72240338377942        5.70916196969719     
   2.42940218375063        5.63672502043285        3.89224218612947     
   2.27061036005443        3.91774613848154        6.39520846294620     
   7.91247898179187        5.63729647250223        5.73183906540127     
   5.75575858047951        6.35380866809432        3.86355557958291     
   5.67113324119447        3.91902291750438        5.67415069227040     
   4.01351850416382        6.18946441238581        6.39084100699538     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.591375383985     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.184447667478332       1.963780317546427E-002  0.215042415837877     
 -6.114304128770296E-002  9.619925076172164E-002  0.106616663717874     
 -0.175197525769833      -0.246712181244642       4.072210021921547E-002
  6.528125865238049E-002  7.156244281568197E-002 -0.189137139194539     
  0.136236407668180      -7.673614639461086E-002  0.305504936327648     
 -3.642362755721265E-002  0.210335252884644       7.716546018803752E-002
  1.052572034913956E-003 -6.806830941237357E-002 -6.722273295925602E-002
  1.901553985224343E-002 -0.217111983304268      -8.062693094563173E-002
 -0.240046976005783      -9.442098609085743E-002 -0.325267767104574     
  0.278778479145542       2.571540814352269E-002 -0.862700307111702     
  1.758771485745253E-003  9.999713544425246E-002 -0.406932113946260     
  2.321071583745444E-002  0.228882054644287      -1.437802707660964E-002
  0.345936809616661      -6.675568456488176E-002 -0.159060910457758     
  0.475658798119428      -0.176683900748770       0.190957775496186     
  0.176020826343794      -0.187791649575717       0.139417014722166     
  1.495360900558789E-002  9.203510607993164E-002  8.421113605271334E-002
  0.123861433899808      -3.599326490924446E-002 -0.368677313448295     
 -0.147570858605508      -0.322713604032830       0.115811512167627     
  0.100521636058414       1.919053012429677E-002 -2.062026413267030E-002
 -6.105033792412021E-002  2.177209270754165E-002 -0.514958014473365     
 -0.165244819049451      -9.094364624863086E-003 -2.647391370744361E-002
 -0.272695822910256      -0.168845938205948       0.129963165687822     
 -0.140905896802340      -0.158488014137104      -4.784280386885451E-002
  0.134607808951687       0.565203402687269      -0.115379098115631     
  0.185171165261675      -1.636679004111758E-002  9.362671991445399E-003
  0.143303755019407      -6.971247086628799E-003 -0.411948169479799     
 -0.117359268180670       4.933869784667302E-002  0.179192517900616     
 -8.628141292121003E-002 -5.920376617716203E-002 -1.128462237967640E-002
 -0.121938250033073       0.140823933392774       0.504248632872027     
 -0.163096898560017       0.226509895768874      -5.620483351698287E-002
 -0.435014805438819      -0.231096115902562      -0.130131501262501     
  0.142378330684746       4.815121827433379E-002   1.14203381670620     
 -8.967794218378108E-002  0.281017716827871      -0.142734898291027     
 -0.141484951544645      -0.141559557042861       5.236725848480921E-002
 -0.121578439451412       3.230153047789112E-002  0.569601236000316     
  1.898867944103058E-002  0.196512463489933      -8.395318192289400E-003
  0.239258873564319      -2.818403350115837E-002 -0.149974813756717     
 -9.262342232640566E-002 -0.206925224902444       0.384421266593966     
 -4.649425134744705E-003  0.290713336904669       4.022656371966721E-002
 -0.141509432266621      -0.229143496485216      -0.168547555092923     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.384246243606696        6.50698714779417       -12.0453749553842     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.45316059267446       -5.98915741441202        6.49022866567385     
**************************************************
     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
--------------------------------------------------
  1.906906207708792E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91830724233801       6.197434501125685E-002 -8.645311028890021E-002
  3.429543146755179E-002   7.83649942833123       2.806050697616061E-002
 -2.807892716983374E-002 -3.069058207660874E-002   8.07435175331281     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.108910021548825       0.226936106980622       3.424827755451222E-002
   4.17376846197904       0.126361499689819       2.393448032172490E-003
  0.251184625597773        4.07244176522570       7.573881125627212E-002
   7.86449637928987        7.67033587174191        3.99688377538466     
   4.08249791078227        4.12402292283115      -1.897351566107885E-002
   3.83226158977255        7.73918709384016        4.04428163912071     
   7.75948031077565        3.83598299636400        3.99896344640485     
   3.87367281146299        3.76420068580894        4.01606441159487     
   2.02684323113124        1.96634370536659        2.05449642845306     
   5.95389950995028        1.98922712719018        2.02106531663372     
   2.03424834411025        5.88976630940955        2.06208308888296     
   5.98208302856765        5.88812095229275        2.01207915249921     
   1.97129203025577        1.95789573490014        6.09335662971191     
   5.91408369929760        1.98369224203600        6.02297766493024     
   1.99942445068528        5.88755716093335        6.08129491628588     
   5.95632281213615        5.88643786049313        6.03400706894422     
   2.25377383928978        1.57325593244563       0.184233260946596     
   1.77719587014878       4.770240734103690E-002   2.42075109354611     
   7.86806548220097        2.30456424228101        1.57527089542564     
   5.50744506428441        2.24174751279725       0.139202418679782     
   6.30969735874397        7.86924807014538        1.61072711059368     
   4.06952759716086        1.72654362517846        2.42795803977326     
   1.67324520352140        6.18193684995100       0.184484596712332     
   2.27750182202311        3.87818498523177        1.66425017085899     
   7.90519164169502        5.65770814245578        2.34714235953299     
   6.21659141261895        5.47714923834639       0.155945870795020     
   5.71719500545023        3.93904396714426        2.40625967912868     
   4.07697972399821        6.16050174935615        1.66683981188376     
   1.77097541156172        2.35201888358937        3.90955716548449     
   1.75762944300558        7.82133692697942        5.77978634278020     
  2.127359012231808E-002   2.26038078384820        6.44040638420846     
   6.40299753673470        1.71076590823526        3.84365070285540     
   6.25356391182766        7.83802684692836        6.39555108466533     
   3.97010807435408        1.71806483684676        5.71228221487001     
   2.42819328379695        5.64344636512360        3.89900442007283     
   2.27112207278919        3.90878232594357        6.39429106183521     
   7.90153998616001        5.64179688557342        5.73761179893280     
   5.73902482502665        6.35237974439978        3.87973084253300     
   5.65986556802992        3.91085169660731        5.66847451780140     
   4.00883673973428        6.17929418078110        6.39749109722432     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.621510386220     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.220663266151882      -2.824370525074618E-002  0.140581232067534     
 -8.829804116863028E-002  5.898278715487907E-002  4.937054696786196E-002
 -0.166991077610317      -0.237681094471181      -2.748187568701731E-002
  8.941291623162440E-002  0.107127984924182      -0.126219369303954     
  0.118194843220244      -3.385939801630380E-002  0.256966909827943     
 -6.490080198238385E-002  0.266729393000936       0.143240367300322     
 -6.326535563105935E-003 -6.562491743253696E-002 -2.628215949174824E-002
  8.529369241094271E-003 -0.246479849127819      -1.211409558090194E-002
 -0.271464169053628      -9.017272652512737E-002 -0.273999603479177     
  0.320084673369839       5.520292115611568E-002 -0.652577618777342     
 -1.113847202747733E-002  0.153967570199747      -0.476753713077388     
  6.713699156926355E-002  0.267554553309502      -8.002579473070424E-002
  0.306015686061685      -8.277425837098787E-002 -0.167967515761850     
  0.432201250067647      -0.171533000266026       0.142966378708715     
  8.336956785611990E-002 -0.206532197230903       0.185761712167742     
 -1.825585316229278E-002  4.244143385390199E-002  0.135229960002956     
  8.968176417398079E-002  2.868630281602628E-003 -0.348439940506785     
 -0.199405948055141      -0.381385305225437       0.184998544495919     
  0.109350749176948      -4.383355976685305E-002  4.643931869089416E-002
  2.833860460268542E-002 -6.985619852183411E-002 -0.196765575092990     
 -0.231568789800274       5.774275963912510E-002  0.112246244213666     
 -0.173095791224616      -0.140508352581210       6.867087763201220E-002
 -7.198670845755996E-002 -0.181139897560423      -7.453620309750905E-003
  0.149844736914600       0.572598504181208      -6.934221894514983E-002
  0.175646550106940      -6.517197186968057E-002  0.200569631917154     
 -9.386365844988236E-003  1.059935530838399E-002 -0.378646721917947     
 -0.117237280357494       7.463964681769839E-003  0.191495618581559     
 -0.112100014258579      -5.492656593034546E-002 -2.454707750608545E-002
 -0.104825612615929       0.133902145292771       0.353223272904617     
 -0.191911849206716       0.224674590527535      -0.101604469551506     
 -0.357875393135490      -0.242518289797553      -8.551822920196835E-002
  7.756605525153269E-002  4.527366724866615E-002  0.560708033423515     
 -5.656476626080850E-002  0.342034526507552      -8.423045855690825E-002
 -0.188587670914441      -0.149204760252947       2.859116978642192E-002
 -0.173209016797477       9.898175173730951E-004  0.492442956728278     
  1.468723743997251E-002  0.277691004782773      -4.865186760339411E-003
  0.320952317785369      -7.074943897280030E-002 -0.228072965693138     
  4.779533645327939E-002 -0.255707771247625       0.169690147690302     
  3.981837244666811E-002  0.390413232503558       6.146972331017785E-002
 -8.967428502581840E-002 -0.213383044783385      -0.150814369737204     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.81827393079887        7.47038309840050       -16.1309050336771     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.98065748455764       -5.70205089339745        6.44600747156871     
**************************************************
     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
--------------------------------------------------
  1.906906207708792E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91334509918567       6.160271167898067E-002 -8.871937513944529E-002
  3.427145166130803E-002   7.83367241583788       3.140438760411604E-002
 -2.808229629239117E-002 -3.069426456535263E-002   8.07532057525299     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.108616167113591       0.227676585269267       3.436648845862531E-002
   4.17120357964058       0.125756658649430       1.034578615174661E-003
  0.252244790889854        4.07375522487558       7.913225981572436E-002
   7.86059126757985        7.66611951148412        3.99693171772901     
   4.08114730225341        4.12133574735547      -1.939044344965116E-002
   3.83105468721716        7.73749220679360        4.04778157372477     
   7.75555083296839        3.83298504346716        3.99921089371686     
   3.87261603367793        3.76457404835324        4.01426960080018     
   2.02639034473405        1.96592265805892        2.05298756738913     
   5.95141077935432        1.98618785422502        2.01522181337597     
   2.03417083537704        5.88795362822564        2.06349401491897     
   5.97660649740297        5.88312387427523        2.01448574846038     
   1.97387382643809        1.95646165724461        6.09599039347539     
   5.91477161654495        1.97890754215150        6.02564961448632     
   2.00495616827635        5.88346588036102        6.08168366273212     
   5.95182888450676        5.88420345275669        6.03113865984249     
   2.25798027170418        1.57394404441103       0.181761971004001     
   1.77919342829058       5.248772586128415E-002   2.41045322708747     
   7.84798723240592        2.30850745674381        1.56760064588142     
   5.49199076686042        2.24301544118388       0.116486501412677     
   6.30516837689762        7.86113781342696        1.60226032705215     
   4.07042735844812        1.72242937653276        2.43780646367169     
   1.66889116058209        6.17921153278761       0.187423701451528     
   2.27798043525408        3.87805044875965        1.66528215398936     
   7.90072547043075        5.66574536495382        2.32767703922648     
   6.22963471193533        5.47493042814008       0.151876894020312     
   5.71455028705729        3.94315179288844        2.40512546721118     
   4.08020195794302        6.15302614833138        1.67099466564875     
   1.76284616118611        2.34923450888976        3.92457605228653     
   1.75794066903775        7.82526044499357        5.78834813545656     
  5.725425267457422E-003   2.25897450594198        6.43605307831295     
   6.40392019285939        1.71563977215210        3.88272419728793     
   6.24218275336043        7.83616123324921        6.39016848076771     
   3.97184393748705        1.71192312882376        5.71672097911350     
   2.42422951185295        5.64977175284071        3.91240949498595     
   2.27090354397268        3.90244483241437        6.39363749542612     
   7.88995173667520        5.64636895138586        5.74150616270316     
   5.72249341292622        6.34552920507046        3.89687166070779     
   5.65054285806986        3.90846325419282        5.66332053695646     
   4.00507873017968        6.16689112746392        6.40169756723367     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.631391919844     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.248766540082089      -7.594060084809469E-002  7.835817266064231E-002
 -0.118075502515837       3.565481062213163E-002  6.138588048648429E-003
 -0.154177437374002      -0.238578830580283      -8.467239345841322E-002
  0.103709748248788       0.149779490220101      -7.280186817443948E-002
  9.662521534158290E-002 -4.992915530482245E-003  0.213321329396557     
 -8.483020796798264E-002  0.301866722529996       0.188230104309643     
 -1.506726501188617E-002 -6.770766793452027E-002  8.593126796601907E-003
 -1.497055157170898E-002 -0.259763090577058       3.637166871141413E-002
 -0.272772997839096      -5.844921895332340E-002 -0.162959377308678     
  0.282391413569141       8.337225791751622E-002 -0.391829687503947     
 -1.609850407189300E-002  0.181120852945537      -0.426215681174510     
  0.138850946984767       0.290865885667992      -0.124307789149895     
  0.219822045642753      -7.408469509497580E-002 -0.178738694760218     
  0.333757213508847      -8.902143328402956E-002  7.118691851958799E-002
 -2.078382384050319E-002 -0.168462773327063       0.197191501837733     
 -5.909913282005503E-002  2.012281411883885E-002  0.177328593228102     
  4.236309847133782E-002  2.913911077860714E-002 -0.354624029161425     
 -0.232578486023712      -0.413453693999555       0.222217473660570     
  0.111495617862190      -8.943028465184830E-002  8.666351154280902E-002
  0.102518053743992      -0.136398211030450       6.296243429944576E-002
 -0.274254162036541       9.092065220219785E-002  0.221105757547478     
 -3.384426599505499E-002 -0.100541981140043       2.172677576759622E-004
 -6.971527616781887E-003 -0.174171384769387      -2.142371840085104E-002
  0.137302006846178       0.539129118784513      -2.187151983615246E-002
  0.117381318141245      -0.120055414928429       0.360954554892202     
 -0.158216571677334       4.643852240274568E-002 -0.309896750585939     
 -0.112658756428141      -3.470964928410656E-002  0.167608463454268     
 -0.128448667596936      -4.150236896783924E-002 -5.080626654970714E-002
 -6.844651341320630E-002  0.124022780246258       0.183532967187549     
 -0.195066314646304       0.150570356568876      -0.108395685567732     
 -0.214057839971147      -0.225328608221148      -4.053749823381944E-003
  2.627634307164089E-002  3.127602417482864E-002 -1.018160324351368E-002
 -1.910900724069726E-002  0.318099497198989      -5.903489664331879E-003
 -0.160683513152121      -0.129752965069154       1.357309302189892E-002
 -0.209681791270731      -2.616171856578643E-002  0.342133718746981     
 -5.032642332976966E-003  0.294067148147522       1.181604139775535E-002
  0.380315701020579      -9.206993467537090E-002 -0.269685929747126     
  0.171867728391721      -0.273482098496489      -3.930713622297657E-002
  7.342928008647696E-002  0.370373775685617       9.775225505368691E-002
 -1.311113138417581E-002 -0.174298840790729      -0.112302622669097     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.27349582232852        7.69461370078292       -19.1269368740894     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.51629059600000       -5.36844072867553        6.71138472879103     
**************************************************
     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
--------------------------------------------------
  1.906906207708792E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90821098267486       6.186947910089431E-002 -9.010518305939239E-002
  3.424995286923393E-002   7.83096515412412       3.418324855055444E-002
 -2.808465709380249E-002 -3.069684494777197E-002   8.07599944524495     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.108789038917505       0.227916347496712       3.443680931288425E-002
   4.16795320107856       0.125059197150094       5.785111271556032E-004
  0.253059460126513        4.07531751521832       8.182156570553115E-002
   7.85672323294051        7.66293078492209        3.99713996003806     
   4.07975520261284        4.11939464771885      -1.885558115584156E-002
   3.82899543778725        7.73684758569763        4.05155898644130     
   7.75160754103470        3.83088446375899        4.00003736421898     
   3.87150543457047        3.76530590334592        4.01273479331238     
   2.02528734994271        1.96405624689126        2.05151382126099     
   5.94956285281965        1.98453541360098        2.00907323943006     
   2.03423867967312        5.88667892892208        2.06271367101750     
   5.97027633063987        5.87981426241607        2.01628948171038     
   1.97623899318013        1.95462825124826        6.09753518036908     
   5.91658803861664        1.97378405371979        6.02912017609312     
   2.01141261321671        5.87978701967971        6.08277116810529     
   5.94738489063096        5.88354876008109        6.03010224477163     
   2.26136551486594        1.57573531875395       0.175103021471779     
   1.77894801928603       5.373319889065664E-002   2.40412701229657     
   7.82690115516305        2.30939464681282        1.56255030603744     
   5.48043636004183        2.24259686678630       9.593199979235519E-002
   6.29711158678395        7.85544252442455        1.59772413769356     
   4.06960466947517        1.71823648471701        2.44780425015954     
   1.66364832131460        6.17457932797283       0.189361910862129     
   2.28259474440780        3.88237333077930        1.66628289885053     
   7.89650043578620        5.67324384028391        2.31256283560411     
   6.23965414269967        5.47389629611047       0.142432555525941     
   5.71043056196469        3.94751552326550        2.40774336372942     
   4.08152625807500        6.14409704546149        1.67661790923274     
   1.75289812122986        2.34657713334976        3.93940049745227     
   1.72225318969436       1.706150204039815E-003   5.75868064595469     
   7.89367877892232        2.31671570332108        6.34055364716330     
   6.40305261725181        1.72078779232485        3.91927582843426     
   6.22963863781006        7.84032145548405        6.38293215892320     
   3.97186892584681        1.70479847264605        5.72166358886528     
   2.41677559322374        5.65502907439117        3.93081252871807     
   2.27022315853663        3.90038204288673        6.39263215184896     
   7.88117767821051        5.65055008545979        5.74396690784547     
   5.70613362852645        6.33540064133632        3.91145117191485     
   5.64309309305659        3.91245219087742        5.66063138566235     
   4.00312118303870        6.15320188589794        6.40465268695644     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.618752692302     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.249927458248835      -0.119244369701355       2.086816458747242E-002
 -0.132860950283623       2.325575156091124E-002 -3.809930434590574E-002
 -0.139979947736794      -0.245694904062965      -0.145033830534896     
  0.103609789052286       0.180226288491411      -1.930571694935335E-002
  8.606893862795817E-002  6.827454299071441E-003  0.156695118998256     
 -9.505704381242445E-002  0.300647575030183       0.228831923883917     
 -3.395499011822951E-002 -5.151606892175783E-002  5.538916858461236E-002
 -4.303497599110224E-002 -0.240754723047203       9.109604781447947E-002
 -0.259891680508332       8.331594663373666E-003 -6.807795949464907E-002
  0.180839223823355       0.105329333401609      -0.168116115186202     
 -1.910856649038426E-002  0.181436985794363      -0.277299949518922     
  0.223541794908411       0.291890178760743      -0.152630356721784     
  0.129983705179349      -2.810892753388390E-002 -0.185266344412743     
  0.181014592617187       5.325038098014159E-002 -9.248733954515172E-003
 -0.134221581640157      -0.106356393490120       0.178493366706107     
 -6.440151555589926E-002 -3.541856956887418E-004  0.202644830630098     
 -1.467220045022930E-002  4.412266182913452E-002 -0.325580424137434     
 -0.245780565397224      -0.395850691590762       0.212158595865987     
  0.186192391105680      -0.109479294916920       0.105702826762604     
  0.142045543282904      -0.176169854699162       0.253378422193871     
 -0.292807618111485       8.788377475066578E-002  0.284448137081853     
  7.549139311806270E-002 -5.599273643078014E-002 -8.290688586954786E-002
  4.998005281629302E-002 -0.136475062053102      -6.861894452309183E-002
  8.609828543727997E-002  0.427541458954958       3.071071325370584E-002
  6.570781015483911E-002 -0.162324375803579       0.464255900547198     
 -0.286153839620086       9.315204203247321E-002 -0.193538211863438     
 -9.113545399457375E-002 -6.913053383042372E-002  0.105190066941453     
 -0.162493148896460      -9.687889037181466E-003 -8.891052632146913E-002
 -2.284819424087617E-002  0.110062370795778       2.953488187510149E-002
 -0.182795378790475       3.809501309233763E-002 -8.737338297490428E-002
 -3.085558485038580E-002 -0.186995797993808       9.648226081578386E-002
 -1.359421655583061E-003  5.168160472302662E-003 -0.449498105579839     
  2.661678957010120E-002  0.219984930794402       8.321232722201119E-002
 -8.403923117113841E-002 -9.150430942175702E-002  1.046847032533105E-003
 -0.223974187819261      -4.827675738712017E-002  0.142765991816415     
 -3.288108582865374E-002  0.233256612307184       3.924462831039217E-002
  0.385689006822182      -8.824030517232237E-002 -0.283947190596686     
  0.275425563098598      -0.258283560486664      -0.207242942477167     
  9.403254673451185E-002  0.259664550827693       0.128796816303086     
  5.353764675212761E-002 -0.102470947508967      -5.656326099126274E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.37881558087695        7.78633721551299       -20.7151879266273     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.13301142806555       -5.04164893150889        7.12531904069852     
**************************************************
     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
--------------------------------------------------
  1.888104077057562E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90351792171176       6.226497880322462E-002 -9.035848920191512E-002
  3.423122499554516E-002   7.82921273902058       3.737231857523821E-002
 -2.808604910570485E-002 -3.069836643238395E-002   8.07639973097018     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.109175643845523       0.228142834957995       3.498223043580157E-002
   4.16501383007973       0.124315555998439       9.427419984871944E-004
  0.253632525721464        4.07706393358240       8.389460941712171E-002
   7.85385049436133        7.66119334341708        3.99901280137222     
   4.07889360079841        4.11860363332011      -1.691994059580300E-002
   3.82681277879177        7.73775177510202        4.05672804357951     
   7.74778279126934        3.82942435335668        4.00195902795075     
   3.87049930661088        3.76566499248649        4.01133681712394     
   2.02286794323639        1.96140185788110        2.05018242295285     
   5.94874526139103        1.98352809233463        2.00368746437950     
   2.03465490335307        5.88717565775914        2.06024756571025     
   5.96477379364330        5.87917646001629        2.01873464887554     
   1.97933625184210        1.95209725511337        6.09891080797413     
   5.92000808500926        1.96940327854362        6.03269635092656     
   2.01734784721556        5.87675296944303        6.08527018963693     
   5.94258888089439        5.88430519574973        6.03139225739471     
   2.26399424726674        1.57957518354353       0.163362996721850     
   1.77622060925422       5.133364458155344E-002   2.40141956769295     
   7.80994414644075        2.30861972612201        1.55927236619338     
   5.47311516768445        2.24021938542657       7.969101421180848E-002
   6.28771172255996        7.85250280985251        1.59887844154277     
   4.06935063059719        1.71439105552337        2.45821834806998     
   1.65884523031966        6.16890046129165       0.189071286315957     
   2.28829311410806        3.89036756856873        1.66993991840608     
   7.89252397252541        5.67883411245498        2.30557477074431     
   6.24491964484490        5.47534416276127       0.130888626729079     
   5.70572818288125        3.94929944427244        2.41315113003119     
   4.08044168682144        6.13444326926123        1.68302295524922     
   1.74436159764817        2.34465899333780        3.95414948524023     
   1.71892594799849       1.236794608459467E-002   5.75951763170966     
   7.86642283838890        2.30968902443854        6.33602891654418     
   6.40144384100858        1.72606048140859        3.94953658678335     
   6.21750630034298        7.84803286942678        6.37852185308436     
   3.97043163644805        1.69644981013474        5.72683336866537     
   2.40634445698961        5.66148239909270        3.95124447467482     
   2.27062846819066        3.90348726518621        6.39069392000293     
   7.87551775402789        5.65281202292715        5.74383581145907     
   5.69410584078120        6.32174976886140        3.92342775326123     
   5.63750050939267        3.92232340989127        5.65969413806345     
   4.00369105519352        6.13969108780237        6.40942706317360     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.590612219727     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.220704651046184      -0.157328849169003      -3.731686871693254E-002
 -0.125644013414680       2.187292662608612E-002 -8.795097665761606E-002
 -0.141783786294241      -0.245401263949779      -0.202080118521474     
  8.557851488459552E-002  0.187719788174203       3.650593327398883E-002
  9.107475463567535E-002  1.050981844732865E-003  9.638751451045732E-002
 -8.239125830502481E-002  0.259755081997798       0.263866078538018     
 -6.270351774978866E-002 -1.327648877131134E-002  0.107662360890597     
 -6.563119171662241E-002 -0.186549179196828       0.147772218651558     
 -0.223200900616821       9.366963006556370E-002  1.513803542305812E-003
  5.193066960654674E-002  0.127003877714661       1.144381868305707E-002
 -2.717318546396017E-002  0.154273202558771      -7.387475516460754E-002
  0.290137261965298       0.246852114668660      -0.157054225523071     
  4.238462702382557E-002  5.480604579273783E-002 -0.190555468493134     
 -2.178299896899875E-002  0.210715469054996      -8.085674363579588E-002
 -0.235515402422077      -2.962085453456294E-002  0.138990952094015     
 -2.201328745104913E-002 -1.516447829476534E-002  0.205466615230112     
 -7.049040669013408E-002  5.218624314326382E-002 -0.234736443573087     
 -0.235312748324752      -0.331215543239749       0.157315495771254     
  0.290745288014734      -0.115657341134721       0.113089231944304     
  0.150224953524825      -0.183565538290777       0.356634388418038     
 -0.280939067002717       5.214941012571550E-002  0.297583758161285     
  0.116243701097604      -2.112205871194768E-002 -0.170075916395726     
  8.732434844050940E-002 -8.203987789460090E-002 -0.104891965909015     
  2.144233432415824E-002  0.275336906806525       6.743259586726030E-002
  4.479893249927266E-002 -0.186620441930608       0.489488577259387     
 -0.355985447992174       0.125588147418680      -5.212870047130980E-002
 -5.778626684247150E-002 -6.061413714567880E-002  1.806900489886248E-002
 -0.204210713283711       3.706783482447973E-002 -0.121934595001063     
  1.942503205812336E-002  8.063021392177062E-002 -0.110707009755456     
 -0.155723438850761      -8.392297688104002E-002 -5.564712502415309E-002
  0.189124614996359      -0.121525888733175       0.200750310349702     
 -7.510610892142437E-003 -2.940121403145005E-002 -0.727334325481199     
  7.154195743460375E-002  7.416121294542008E-002  0.158143424698583     
  2.465451830530162E-002 -4.379707915817867E-002 -1.409032096209912E-002
 -0.202940898660686      -6.983817448533904E-002 -7.254141382113034E-002
 -6.959944740746170E-002  9.740324477300048E-002  7.418329012669768E-002
  0.355703654279811      -6.423714601316549E-002 -0.265751491323240     
  0.320290265923554      -0.193525320867980      -0.327346236026257     
  0.102078603095141       8.502718628003475E-002  0.153672486390173     
  7.698038944154612E-002 -8.532141957436731E-003 -4.475430602771399E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.35837496779394        7.50476681941649       -21.6938781444491     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.62307744015424       -4.85626767098618        7.57510756023255     
**************************************************
     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
--------------------------------------------------
  1.888104077057562E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89952225257155       6.176844731867243E-002 -8.936522378225394E-002
  3.421743190118628E-002   7.82819681209098       4.006945749101271E-002
 -2.808499200823457E-002 -3.069721101299489E-002   8.07609575294394     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.109900694666403       0.228089240426480       3.614531532501801E-002
   4.16214208835666       0.122867599322787       1.699852470614556E-003
  0.253762696236018        4.07878024544093       8.546240324220429E-002
   7.85155528627434        7.65967416968932        4.00127316273691     
   4.07877829334485        4.11808490531654      -1.428079452387346E-002
   3.82390739835021        7.73967027516476        4.06210694299218     
   7.74469652158524        3.82724833669397        4.00452104465374     
   3.86936282821835        3.76581251703243        4.01026431414340     
   2.01928707917409        1.95872644234520        2.04910867565279     
   5.94862491530628        1.98282689400536        1.99936290902839     
   2.03524737551130        5.88884597054120        2.05630682569498     
   5.96044485790213        5.87918850605568        2.02145929154248     
   1.98266492947045        1.94994521672912        6.09939721055024     
   5.92482449060692        1.96535192578279        6.03602861119825     
   2.02201976436864        5.87445587376124        6.08766834162784     
   5.93832205417407        5.88624960608433        6.03362338127050     
   2.26338096788392        1.58582710241804       0.147834278545892     
   1.77081019489590       4.667248007037524E-002   2.40207788989654     
   7.80076234564737        2.30470229394966        1.55806166028513     
   5.46976157243058        2.23446216156852       6.764455970457983E-002
   6.27506517067466        7.85210679181754        1.60462640712940     
   4.07044971880573        1.71037188300958        2.46563676052092     
   1.65713402922371        6.16342462332415       0.187265685052278     
   2.29442720367946        3.90097687449143        1.67686958048082     
   7.89087246448642        5.68108304924404        2.30667538085132     
   6.24595727753124        5.47721794462648       0.117730473556364     
   5.70125311976852        3.94838656785744        2.41961505382989     
   4.07622181434399        6.12498307988099        1.68876305742857     
   1.73774378463335        2.34246252028567        3.96667492384805     
   1.71140092810346       2.144475365187947E-002   5.75907512265186     
   7.84156610301566        2.30164187493552        6.33475058223909     
   6.39994371056725        1.73263471629516        3.97142008308580     
   6.17377449624539       2.901053243369943E-002   6.33471114745311     
   3.96878278911480        1.68752908440136        5.73094051244475     
   2.39310348493925        5.66826798104887        3.96954474785613     
   2.27126235497495        3.90773564294449        6.38871029689197     
   7.87607837409024        5.65189829881599        5.74017236413114     
   5.68694224193629        6.30588633436839        3.93169045124983     
   5.63429300761808        3.93334353814319        5.66011309025977     
   4.00574806420967        6.12664742615739        6.41611493795884     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.556904728597     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.171836557678670      -0.171914608088170      -9.194460742260711E-002
 -0.110603930868932       3.788208302277328E-002 -0.123216841532145     
 -0.147651407975141      -0.252973425813344      -0.250977057898713     
  6.215539720023132E-002  0.175724383717019       8.917681880600938E-002
  0.100624499312527      -1.744595878642348E-002  4.410472771628990E-002
 -4.889311578786650E-002  0.198974171658546       0.275758212475370     
 -9.335731911683966E-002  4.694777740258138E-002  0.154247751034419     
 -7.811459016223775E-002 -0.124493116516367       0.196180709206091     
 -0.172578544951870       0.178065020498796       4.029386729696983E-002
 -5.663000494091982E-002  0.139650952987941       0.142224461478165     
 -3.894342749867750E-002  0.112945079097460       0.146402037116482     
  0.327291171396196       0.189576879577452      -0.146166997939754     
 -3.892453639343367E-002  0.132828036150698      -0.193421057830350     
 -0.248855350084573       0.363966244149586      -0.146216689586829     
 -0.322332966305445       3.499297150619106E-002  9.313588347897697E-002
  6.964004356766411E-002 -4.636740755703100E-002  0.183157121313932     
 -0.104244723456419       4.016493416773875E-002 -0.107893267870984     
 -0.198507121636292      -0.253150431912067       6.866174566013493E-002
  0.347328635591241      -0.106866734918132       0.110163297905299     
  0.143847939451645      -0.157914527162125       0.409975018481213     
 -0.230702921697279      -1.362309787408918E-003  0.275391010249472     
  0.109911087420562       5.997448767272006E-003 -0.240401720230299     
  9.778214781156326E-002 -2.201560763440946E-002 -0.125393820350523     
 -4.301467039282670E-002  0.115142354081860       7.946963356921975E-002
  1.591822187174001E-002 -0.189785075877540       0.439207231923486     
 -0.373146217627122       0.151077879416204       0.107245967162497     
 -1.995101980385241E-002 -4.172167379114654E-002 -8.412492766462701E-002
 -0.217046198839354       8.720913225307886E-002 -0.144275255431903     
  6.570499955177381E-002  4.689362081481313E-002 -0.205901629002407     
 -0.102713457014930      -0.187103718476179      -1.475891298325646E-002
  0.405928102497162      -4.826232311520580E-002  0.292186787442984     
 -1.067258337566554E-002 -7.536412138454315E-002 -0.884496848844435     
  0.113715716487872      -0.109183594550830       0.221274117855045     
  0.138587443644547       2.810211633652531E-003 -3.183104524439637E-002
 -0.139197933278421      -9.169401653223679E-002 -0.266809760480284     
 -9.872692443898698E-002 -4.166769796632534E-002  0.104685743687578     
  0.268337246800337      -2.503602661889391E-002 -0.213593026615019     
  0.310398743508049      -9.634150804640017E-002 -0.397258824213489     
  9.612156384277316E-002 -8.733682569342809E-002  0.169861064226781     
  5.637831780278554E-002  9.515781068426563E-002  2.474915810517424E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.59361008857505        8.05545307971217       -21.3512452062030     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.83502495956995       -4.74963802576542        7.97135375743753     
**************************************************
     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
--------------------------------------------------
  1.888104077057562E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89518469751780       6.075710630935467E-002 -8.694570514186664E-002
  3.420381296274171E-002   7.82732417914486       4.289798773705640E-002
 -2.807976295967520E-002 -3.069149560431473E-002   8.07459209231003     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.111262857486011       0.227421533188251       3.747068902263600E-002
   4.15911209732143       0.120973758232900       2.942296493857178E-003
  0.253362985132678        4.07954885999951       8.706941707252056E-002
   7.84898391291409        7.65810113804175        4.00445122630713     
   4.07896147899432        4.11757530500545      -1.059817695203408E-002
   3.82038219510293        7.74224138776685        4.06793394699225     
   7.74096586793430        3.82477686651656        4.00760098870338     
   3.86728624874028        3.76570628790779        4.00979436984785     
   2.01541607457233        1.95674234237436        2.04866785545225     
   5.94854837976200        1.98217182103845        1.99649066035901     
   2.03595882965936        5.89059783699031        2.05269169295318     
   5.95679066476926        5.87952868247379        2.02479156339985     
   1.98539242653050        1.94826480459632        6.09873043804293     
   5.92871476713599        1.96193009431351        6.03863829301967     
   2.02487960065026        5.87320009639724        6.08958997338301     
   5.93445306150064        5.88807754700628        6.03651761306962     
   2.26019441601487        1.59420554559455       0.131669969077187     
   1.76481962184358       4.047482039874321E-002   2.40494253707243     
   7.79898748155632        2.29753303881315        1.56005795618560     
   5.46974317152222        2.22676153438925       6.043742522551911E-002
   6.25721301694497        7.85384221285933        1.61559681791679     
   4.07079123145695        1.70706067865671        2.46902507765217     
   1.65739841290509        6.15865643984989       0.183400572152798     
   2.29827584722368        3.91379990127025        1.68578291906559     
   7.88926418942378        5.68060956641657        2.31536838699105     
   6.23998456338846        5.47782932281501       0.104743230609674     
   5.69690625042550        3.94552332681407        2.42587451441941     
   4.06878518831776        6.11627961320560        1.69256845926908     
   1.73245614810301        2.33933015326116        3.97548523741062     
   1.70135436374866       2.731628595317511E-002   5.75649534130844     
   7.81915494030769        2.29523557721227        6.33976794630122     
   6.39521587485622        1.73933307073937        3.98320981156839     
   6.16544660820084       3.875957212705605E-002   6.33126945580996     
   3.96798592328718        1.67786485121506        5.73393178292423     
   2.37714159631034        5.67217685444965        3.98612338015877     
   2.27129743118850        3.91217313992045        6.38879513574264     
   7.88012102457109        5.64947108433807        5.73381890666003     
   5.68456172940886        6.28749950367789        3.93565847357618     
   5.63214404990832        3.94307202771417        5.66139166383017     
   4.00913519666097        6.11612657682638        6.42363691564026     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.526867898705     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.122462216103015      -0.162068733651802      -0.130771816654858     
 -0.107901820583335       5.835782654294593E-002 -0.141821994385885     
 -0.148016446685560      -0.261434551161866      -0.284549277579176     
  3.529857650339767E-002  0.144697393584378       0.120719706539995     
  0.103248775442960      -4.093379558828625E-002  1.310114641321017E-002
 -2.784153714206776E-003  0.119606622324142       0.262004074663574     
 -0.108307236376614       0.121561100821576       0.184914014091036     
 -8.720844687241630E-002 -6.513280085235106E-002  0.227471030324566     
 -0.123309776936128       0.243432486526476       4.631331959776940E-002
 -0.144719203636964       0.150610231727455       0.232265145439982     
 -5.891753074594909E-002  7.251592738291129E-002  0.339560373690097     
  0.319560774959170       0.125022395322903      -0.135829412769590     
 -0.103885535639788       0.198012215308949      -0.186667831893573     
 -0.458622671494243       0.493947584310347      -0.197783619163480     
 -0.369106459089703       7.056221092677410E-002  5.998499066844527E-002
  0.177416224928121      -7.929649119433137E-002  0.143165178583858     
 -0.112925899505840       8.169103458661378E-003  1.592788433240847E-002
 -0.149159379975445      -0.184010964544367      -3.072398642592302E-002
  0.351550619411084      -8.755547309065773E-002  9.863070866889596E-002
  0.130088189936583      -0.110706310469963       0.458803737485179     
 -0.138926920916411      -6.062457399091338E-002  0.222270600309811     
  6.265644759436503E-002  2.923459188600853E-002 -0.283466007368736     
  8.164012183684741E-002  3.619390371781845E-002 -0.130677191293305     
 -9.178166515372012E-002 -3.826210833469840E-002  7.223805427290050E-002
 -1.678689490976358E-002 -0.171009509423034       0.325330905251714     
 -0.322991331281954       0.172644778166694       0.273161885734323     
  1.738880425253037E-002 -3.638515251152888E-002 -0.188618952358743     
 -0.191216019966193       0.130339187567298      -0.141907176328293     
  0.107031793745360       2.039117301228125E-002 -0.233984423243634     
 -3.755348562574882E-002 -0.262959968865456       2.987308888967051E-002
  0.600617600804156       8.089662868296484E-003  0.337686442468378     
 -4.071839097688375E-003 -0.126770422013746      -0.951149008115071     
  0.158088033433095      -0.317071530172048       0.256718749962656     
  0.219474047239420       4.744887479277734E-002 -5.245919003494673E-002
 -4.070939708289103E-002 -0.101727014996006      -0.413763637863271     
 -0.118847144464605      -0.141995324537255       0.112848794524100     
  0.145514897445206       1.550873385224960E-002 -0.138043178877096     
  0.243997457536850       2.579254528349170E-002 -0.406043076209937     
  8.094238949478641E-002 -0.220127748884417       0.178633836606435     
 -9.555414013554578E-003  0.185413051804052       2.527303581103426E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.50458156012879        8.27804312859098       -20.8410732439075     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.69591801527775       -4.80063389236468        8.09261578285115     
**************************************************
     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
--------------------------------------------------
  1.888104077057562E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89052412282380       5.962662802792702E-002 -8.408550902199122E-002
  3.418795131131482E-002   7.82671947617972       4.671430437474899E-002
 -2.807346096495070E-002 -3.068460745345334E-002   8.07277989621583     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.112905390801250       0.226291810183800       3.897988690140058E-002
   4.15568559618974       0.118409070583710       4.113684481905753E-003
  0.252603194576411        4.07941828164416       8.863904653778132E-002
   7.84602202523947        7.65642449968974        4.00926657304887     
   4.07874764221892        4.11740396923582      -6.511725368645487E-003
   3.81675038317690        7.74603395541079        4.07563893457038     
   7.73687255758356        3.82251557014911        4.01162559660596     
   3.86512472470132        3.76552959035298        4.01033018566661     
   2.01083031495655        1.95560442526400        2.04886328389523     
   5.94832051660067        1.98282192637971        1.99566355583688     
   2.03574427051864        5.89198835277254        2.05131770697213     
   5.95476157271190        5.88019609070949        2.02840106525312     
   1.98821218720781        1.94726401397565        6.09626294339525     
   5.93038624427494        1.95965253246799        6.04050844592887     
   2.02630688833316        5.87306558335530        6.09249091349855     
   5.93047783963777        5.88992394607873        6.04016758546685     
   2.25314907517450        1.60561155036669       0.117167849507855     
   1.75773091395544       3.208399491339665E-002   2.40729384707858     
   7.80383069116247        2.29058537377090        1.56575486491972     
   5.47400680025492        2.21878052935995       5.695906356115557E-002
   6.23714278836260        7.85598611033032        1.63161252419881     
   4.07215587871592        1.70430287579749        2.46710818081397     
   1.66010230370439        6.15524824393159       0.176965277032363     
   2.30183364875860        3.92709465975006        1.69667076670652     
   7.88757112354418        5.67609172754842        2.32959916540815     
   6.22803614843286        5.47892212710417       9.439013366559917E-002
   5.69334225744166        3.94168933546008        2.43001414666125     
   4.05840996442423        6.10956622820542        1.69387188552411     
   1.73012303766563        2.33586642786995        3.98375073137321     
   1.69155823974342       2.868604544546269E-002   5.75181586160542     
   7.80299861966293        2.29234915363361        6.35136373765583     
   6.38830925513093        1.74569548449950        3.98343331001990     
   6.15789451799344       4.441895727502966E-002   6.33148574749390     
   3.97163704631568        1.66906880970177        5.73446480068094     
   2.36071101052479        5.67375942050533        4.00010654283398     
   2.27045280979040        3.91486199535367        6.39108036078652     
   7.88633680069038        5.64731460316256        5.72702543501210     
   5.68659711753893        6.26927075116505        3.93718266460632     
   5.63245950014415        3.94993029842979        5.66506919238254     
   4.01271932898696        6.10986085489501        6.43439444186614     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.511456126260     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.423171172422428E-002 -0.130803685813528      -0.151123346530927     
 -0.110084887326816       9.342604936481241E-002 -0.130807696822604     
 -0.151556497316066      -0.269529460598353      -0.299717044343605     
  3.464916565610533E-003  0.107236074675972       0.128414009353544     
  0.106321908417371      -7.171547126933213E-002  1.295021919397085E-002
  5.044446914298411E-002  2.988652756293520E-002  0.206379365709719     
 -0.107559546631027       0.189810805300624       0.204440737118252     
 -9.043124678072897E-002 -1.334444239266932E-002  0.233892144129418     
 -6.762670751491563E-002  0.287824254178322       4.017803092650905E-002
 -0.180283777502973       0.145738899066313       0.259465985347203     
 -6.967773564386587E-002  3.752693162374577E-002  0.461933624057552     
  0.249791618389164       6.634963257041999E-002 -0.135134008992246     
 -0.159807896478918       0.236629300455605      -0.161299573981882     
 -0.573029994692854       0.577833691240139      -0.221897504143871     
 -0.384968725829235       6.680390086571544E-002  3.591042686010251E-002
  0.293186926611849      -0.110410194019220       9.893429576124635E-002
 -8.256803193525640E-002 -5.133313058242853E-002  0.108311253029725     
 -9.300150656329451E-002 -0.110354143451555      -0.117275054744436     
  0.292156241206884      -6.813004559650555E-002  8.271688285966018E-002
  0.104971273877452      -5.475044590993996E-002  0.526755392553641     
 -1.451224231901090E-002 -9.922288754800050E-002  0.144982801713292     
 -3.495463887457064E-002  4.551478562184361E-002 -0.285554894913338     
  4.084299160185920E-002  8.074711368076405E-002 -9.345832680741346E-002
 -0.132277385782576      -0.168242400307643       5.290340045675453E-002
 -3.892258969229691E-002 -0.130123587385248       0.171724832856113     
 -0.213613260546425       0.180666757075517       0.424252471619035     
  4.230096076765283E-002 -4.019805429211445E-002 -0.273067996504139     
 -0.120797880894203       0.161895172274050      -0.109095552722112     
  0.144901070422677      -3.898745019975846E-003 -0.230580931115422     
  3.863671980514099E-002 -0.275651301940912       7.746612793667432E-002
  0.717310256143273       2.510508101197821E-002  0.318884320830390     
  1.323927269162424E-002 -0.175542099858361      -0.932386150862639     
  0.204210228506299      -0.471699148345244       0.257618450739336     
  0.225924773605944       8.754744836647829E-002 -6.799175168933932E-002
  8.257223115255610E-002 -0.106510475086173      -0.502864717086765     
 -0.119848581943296      -0.186636207403573       9.790727232612677E-002
  4.295847469959088E-003  4.617098207757105E-002 -5.404994212438997E-002
  0.135779221186104       0.149350483429606      -0.364403419193956     
  4.804059793925509E-002 -0.302918721365207       0.168937183864568     
 -0.104070578282761       0.242303526240273      -1.595037571097876E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.0970512140580        8.32108670183223       -20.1413219303029     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.28837313754280       -4.96100890794495        7.84510119491781     
**************************************************
     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
--------------------------------------------------
  1.888104077057562E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88614853372632       5.807102121070974E-002 -7.939382779030586E-002
  3.417287219198588E-002   7.82628816105750       5.052438736734577E-002
 -2.806491260501911E-002 -3.067526400024454E-002   8.07032173730579     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.114321177006342       0.225621796553136       4.024923253122255E-002
   4.15220731377231       0.115660635342205       6.200038873115450E-003
  0.251718324919715        4.07859062005924       9.004596522262376E-002
   7.84283721457547        7.65431312667397        4.01551552711401     
   4.07871552101967        4.11708461826250      -8.275804731157056E-004
   3.81316168625290        7.75036773136041        4.08432231093469     
   7.73271178338238        3.82015737517309        4.01756016139351     
   3.86327826329856        3.76531517313937        4.01187494604076     
   2.00605535088775        1.95529015796180        2.04965618479984     
   5.94731219507001        1.98434306865037        1.99701299437389     
   2.03517912326584        5.89294775442413        2.05152116105417     
   5.95386577543788        5.88059627932112        2.03239943609001     
   1.99031291002345        1.94710004209010        6.09266076014615     
   5.93002682186185        1.95964312012142        6.04256774983856     
   2.02571386646028        5.87353751286250        6.09646342616298     
   5.92693496291775        5.89124323725575        6.04445467382230     
   2.24475289208269        1.61914330530934       0.105190910683539     
   1.75016962537208       2.196935826046215E-002   2.40944159875602     
   7.81424587160935        2.28298285078118        1.57585078860735     
   5.48236166133429        2.21281057483031       5.905159369771860E-002
   6.21730551188484        7.85852990051548        1.65043860483831     
   4.07291173552012        1.70284697512864        2.46115621826193     
   1.66474543570771        6.15279374943623       0.168553025644181     
   2.30451117294674        3.93838814954573        1.70939892638740     
   7.88582337372801        5.66933993525788        2.34763115793031     
   6.21339452494632        5.48242503025300       8.778311992198314E-002
   5.69157486277750        3.93546726946202        2.43200244852056     
   4.04624037230968        6.10447409006683        1.69238251070872     
   1.73113484601766        2.32958760555116        3.98940754731981     
   1.68189607356477       2.564808433433912E-002   5.74631715007060     
   7.79575885754882        2.28906385278143        6.36783677846496     
   6.38093112979149        1.74980169827823        3.97598165793725     
   6.15359952415593       4.380845624672212E-002   6.33375052136640     
   3.97807385316340        1.66008988639040        5.73388629240694     
   2.34461500436637        5.67343095791749        4.00894090258976     
   2.26872600495181        3.91363228320301        6.39734800635983     
  7.300071777281437E-003   5.58736234661435        5.80052871862891     
   5.69167225119511        6.25196780757460        3.93669560136834     
   5.63309990421259        3.95279347474862        5.67239218160811     
   4.01541507904018        6.10817637889118        6.44808544059605     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.512769276931     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.984450196440160E-002 -9.476745676412111E-002 -0.166682051845267     
 -0.113029477826945       0.130797054333151      -0.105502259348847     
 -0.151025151499091      -0.275863048612304      -0.298286213972692     
 -1.586681110139633E-002  6.387163090421050E-002  0.124804673048959     
  9.353018858966149E-002 -8.989727537885486E-002  2.732715126487538E-002
  9.243890061565277E-002 -5.777717108483437E-002  0.124896381682866     
 -8.074403275409311E-002  0.245407220088007       0.200895869923434     
 -9.924229014862565E-002  2.986165519967398E-002  0.214971063288254     
 -1.109379218163123E-002  0.297794846205467       1.965451955905486E-002
 -0.165818996344742       0.106974918353147       0.262667195844547     
 -8.247227226036823E-002  2.873978007300641E-004  0.523077831016379     
  0.150464040401083       2.021546009127587E-002 -0.136714644178275     
 -0.203985227857598       0.224061414492299      -0.113389357203167     
 -0.579087275009215       0.566276873249851      -0.211779773292691     
 -0.375378597077921       2.920964870713496E-002  8.167307112492195E-003
  0.390299777536176      -0.138324236964824       6.746243266011850E-002
 -2.857500476877476E-002 -0.127610629488551       0.171778144940016     
 -3.198669468259438E-002 -3.820109790325707E-002 -0.192878764323496     
  0.190149286205174      -4.602386772458308E-002  6.334842793773900E-002
  8.097388585056529E-002 -1.234017136478982E-002  0.588073968660065     
  0.101843337810652      -0.108544129609581       6.718655698575574E-002
 -0.153581768915873       5.114872538922656E-002 -0.254226512485855     
 -1.863152373790654E-002  0.109012631273088      -2.819798401970677E-002
 -0.160279264299944      -0.246654248282599       2.577109514034820E-002
 -4.770823564179373E-002 -8.836816196185325E-002  1.016744560478347E-002
 -7.303034814353711E-002  0.163624145341201       0.541240800435178     
  5.005910252066990E-002 -3.880000182138515E-002 -0.325334411759477     
 -2.356105715911455E-002  0.176399693097080      -5.131429878317918E-002
  0.165897585514858      -3.684612262981350E-003 -0.183472991224146     
  0.121479825048395      -0.216094484786354       0.121067612182861     
  0.714925245363524       2.751851421247619E-002  0.249846956601817     
  2.363809588137485E-002 -0.198906988817425      -0.860991258562479     
  0.232869302582038      -0.507889746125370       0.234970644159890     
  0.185506762973522       0.126986386879737      -7.316641850314219E-002
  0.216089861859236      -0.117382169495139      -0.508882369038383     
 -0.107362391862868      -0.169248129249537       5.252815033444425E-002
 -0.141567035531168       4.910768698629252E-002  2.282506845278922E-002
  4.945114982272744E-003  0.243104213022025      -0.278895304744537     
  1.498172107846696E-002 -0.339024444169525       0.139926440309565     
 -0.192590812770578       0.255449874728909      -9.656773503468445E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.1721116984559        8.23080590588151       -19.2047484148283     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.72345293979825       -5.15000518609447        7.26275381508796     
**************************************************
     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
--------------------------------------------------
  1.836240336601629E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87623582167762       5.330149179462648E-002 -6.891642286219070E-002
  3.416226519838423E-002   7.82740943583492       5.501112931618200E-002
 -2.804272412193918E-002 -3.065101173956769E-002   8.06394123650548     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.116266984947224       0.224203732951646       4.030854239803477E-002
   4.14291291562543       0.109679885419690       9.282476904388508E-003
  0.249263875046135        4.07531191535593       8.929484393812569E-002
   7.83547089579077        7.65162971581147        4.02457141455413     
   4.07843525289432        4.11632255558641       1.013859319020516E-002
   3.80653830384723        7.76112100543431        4.09916793652256     
   7.72224082109722        3.81602578041667        4.02945472983186     
   3.85898623971853        3.76460399668543        4.01345508911004     
   1.99562421435172        1.95853272995184        2.05014243953663     
   5.94137429647413        1.98831122388522        2.00180563875360     
   2.03356600805570        5.89489765796920        2.05721377521305     
   5.95205004677058        5.88223450995272        2.03516177722386     
   1.99346894889667        1.94967606499463        6.08186684675037     
   5.92008678219953        1.96693791151133        6.04217715453136     
   2.01685056041099        5.87696456946885        6.10403942789488     
   5.92311587263705        5.89330908352236        6.04962631247255     
   2.21970419954323        1.64972283878895       8.337094638608150E-002
   1.76865213213310        7.82486708136673        2.45834511781027     
   7.84412974814676        2.26488209708858        1.60037404113261     
   5.50707033279849        2.20329487310122       8.102374023997315E-002
   6.17861531515891        7.85999395580716        1.68362750918542     
   4.06165538032208        1.70190308006482        2.44012286813491     
   1.67751606725181        6.15628399731964       0.142793963343395     
   2.30456522799840        3.95571861304016        1.73183342463698     
   7.88103891253563        5.64712595179704        2.38010512115166     
   6.17695891059089        5.49786461391196       8.514404352859414E-002
   5.69472372746494        3.91945304415888        2.41624545488064     
   4.02056632902473        6.10982292140688        1.68348658247578     
   1.74803743157754        2.31071268910763        3.99224272596650     
   1.66661547448832       6.185876193103806E-003   5.73822188735916     
   7.81345206531562        2.28178401992782        6.41623845803494     
   6.36124571106478        1.74768665996960        3.93329100726396     
   6.15497949723922       2.492518511815611E-002   6.34711959621577     
   4.00539712669143        1.64370733726389        5.72547276926828     
   2.31961572629027        5.66823105700941        4.00973383860752     
   2.26024183224098        3.90672328766952        6.41385220370777     
  2.325171308434812E-002   5.59083371033620        5.78081344823361     
   5.69874449751461        6.22807351084865        3.93876410000649     
   5.63557242090906        3.94011846079185        5.68649907263421     
   4.01189867876428        6.12455057464131        6.47374782825268     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.550255672868     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.948970346806513E-002 -2.342323499653438E-002 -0.145174946949819     
 -0.105020785139653       0.250395465563434      -6.503454709943627E-003
 -0.158200651646925      -0.276042329204805      -0.211541991072347     
 -9.503129619250641E-002  2.496712611714413E-003  8.519074639946882E-002
  6.973297490366084E-002 -0.126712174056695       9.211238708144986E-002
  0.165174192206108      -0.223901892556118      -9.046637563771245E-002
  3.936488355049992E-003  0.250453229691479       0.131456124485650     
 -7.012031961013523E-002  8.941200127139878E-002  0.107368627770024     
  0.124267508568380       0.200499655671621      -0.108805361853392     
 -4.620747066608231E-002 -7.809340750787812E-002  0.136932546584911     
 -0.121766952766045      -6.556360604445377E-002  0.367415572812061     
 -5.708010366078554E-002  6.486482263302754E-005 -0.124797823673310     
 -0.252131100829633       8.864735542377591E-002  1.730672545704789E-002
 -0.102825027119375       0.239453226815505      -3.095905554499801E-002
 -0.245818481611694      -8.887752501238233E-002 -3.583632484062094E-002
  0.396529088403462      -0.160783529788644       6.273674023527835E-002
  0.195459674202922      -0.284126608701806       0.354878678791852     
  7.092292796430362E-002  7.308797911030204E-002 -0.248193121868140     
 -5.078158501929921E-002  2.388415597648093E-002  4.783366736872730E-002
 -1.775475135095116E-002  8.986973365035357E-002  0.508084049647715     
  0.327973015605084      -5.531200431197469E-002 -6.360536944796627E-002
 -0.386182918862803       8.443354271259434E-002 -0.140620834709966     
 -0.152421990032030       6.770369023338195E-002  0.220989983551386     
 -0.157319010154346      -0.226795755975966      -3.485101549569696E-002
  8.414200644629896E-003  2.264661380088518E-002 -0.256340037220087     
  0.229925869965869       4.461819320584956E-002  0.604453001338511     
 -3.586336951305738E-002  3.138317941851813E-002 -0.245190912923143     
  0.100954097079801       8.819213969311494E-002  0.123269794789732     
  0.109356009947506       5.627300228263831E-002 -5.538106811978907E-002
  0.270121540104367       6.031919891931108E-002  0.134070914928378     
  0.247889076009722      -5.236611950027450E-003 -0.109396428728869     
  9.180755379592725E-002 -0.184397259349744      -0.416966721528701     
  0.232922839325751      -0.191094730348548       9.337906785320793E-002
 -0.149721358611698       0.219598556119252      -4.611800740755558E-002
  0.438293491356961      -0.151536655853326      -0.306562953892416     
 -1.561924105889788E-002  1.473421938565208E-002 -0.108335652770237     
 -0.353892315018440      -3.217592137562342E-002  0.116950980771668     
 -0.209842838271202       0.302997510028880      -0.119564079840657     
 -4.265737181686083E-002 -0.220783779458847       6.609708505774772E-002
 -0.254280104300859       9.893601252752869E-002 -0.352253657058541     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.58643045451937        7.63899926301719       -15.9912419422473     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.982151880522610       -5.46449257370081        6.03514167118989     
**************************************************
     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
--------------------------------------------------
  1.836240336601629E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87229377397493       5.165693708212000E-002 -6.464851862109861E-002
  3.416523205422797E-002   7.82845760292126       5.548306404794959E-002
 -2.802853378051291E-002 -3.063550153735561E-002   8.05986067432906     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.116646312953731       0.223900344835189       3.922081948526623E-002
   4.13813621326425       0.108157832671715       1.011701558799549E-002
  0.247994111746259        4.07258205283783       8.779797335579723E-002
   7.83262602645633        7.65185060146500        4.02663110760343     
   4.07849151685661        4.11600573201922       1.403793272173759E-002
   3.80408654475189        7.76585007639973        4.10353505974159     
   7.71717081856522        3.81577045041498        4.03302160670861     
   3.85717223053206        3.76489397810969        4.01268637592980     
   1.99142016746753        1.96174413543306        2.04876007024988     
   5.93759101438151        1.99030508932998        2.00321168104307     
   2.03307905905551        5.89515133940077        2.06068055890892     
   5.95114854975614        5.88442021703326        2.03331680662633     
   1.99410379520681        1.95205551376588        6.07569869247978     
   5.91467365057764        1.97239453001680        6.03966522238711     
   2.00956886825068        5.87880679178642        6.10612070792579     
   5.92333064520239        5.89433590452739        6.05013615054623     
   2.20904425072246        1.66293104727917       7.644013746714640E-002
   1.76311226635496        7.81627089884098        2.44992498426602     
   7.85966061536307        2.25905241263429        1.60985010367341     
   5.51975333611767        2.20222175246118       9.483961752046741E-002
   6.16735311618469        7.86043811801265        1.69363440824040     
   4.04637069133175        1.70541108004278        2.42818667905370     
   1.68292345657382        6.16143368343738       0.132995197395894     
   2.30168895176281        3.95872661251608        1.74014253453588     
   7.87984617857023        5.63484900465394        2.38796817469316     
   6.16306353410648        5.50845226446035       9.201646850256888E-002
   5.69541595059067        3.91278272329454        2.40250794754534     
   4.01098880607699        6.11809891694571        1.67666128264095     
   1.76014051261563        2.30168995298179        3.99251821951666     
   1.66452391755713      -3.571535970323256E-003   5.73729396754895     
   7.83053559559499        2.27772175862001        6.43751251268413     
   6.35331344101411        1.74356723737160        3.90818025807212     
   6.19524525929183        7.83987525618488        6.40949886951634     
   4.01893952607907        1.64034832243175        5.72005657208272     
   2.31634728951635        5.66368450066065        4.00426511945389     
   2.25572357896742        3.90575823156135        6.41965168611637     
  2.275857394795399E-002   5.58983885611034        5.77437917103024     
   5.69866310305601        6.22434351695351        3.94064401846005     
   5.63817192006865        3.93197610234685        5.69223116588490     
   4.00436158872627        6.13838016243746        6.47608338146333     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.549797157037     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.287697841545467E-002 -1.435095392173417E-003 -0.123767704401493     
 -9.241754991336738E-002  0.271139507931217       2.937913438964444E-002
 -0.139142129756916      -0.268035574067511      -0.164000176661780     
 -0.118645686105553      -3.813687701358340E-002  4.648250976619497E-002
  5.140465854534743E-002 -0.106572183140814       0.128072145882669     
  0.178093890952039      -0.280284504629900      -0.174714425624886     
  5.096600441723202E-002  0.248194402731925       6.914906080066714E-002
 -5.295049794224498E-002  0.102213332051262       4.942655967540551E-002
  0.179296512380496       0.129480100540202      -0.159058032359626     
 -7.604419480192513E-003 -0.174969821592840       4.560487233317460E-002
 -0.139710196029254      -8.593652927260023E-002  0.230249742332855     
 -0.127783597642708       3.704172712999471E-003 -7.677235526590201E-002
 -0.237550427391551       2.072498029101137E-002  8.146845328015569E-002
  0.193812956076116       3.111000979928355E-002  8.854629490124459E-002
 -0.159197104050294      -0.139621629730188      -5.143670847903587E-002
  0.308100719889065      -0.163288837599094       7.807080615090776E-002
  0.308794580830258      -0.331665785606532       0.478335757673449     
  7.995675513223462E-002  0.104559436750948      -0.208984494043579     
 -0.111174642088028       4.491560216020923E-002  6.697433597023301E-002
 -6.489949873639632E-002  0.120903044433560       0.381510429441343     
  0.380136001753677      -1.227919463336860E-002 -9.245809895588385E-002
 -0.423561943850752       8.554856846433447E-002 -0.103265128901231     
 -0.200696115613499       1.581289485850787E-002  0.319182251269715     
 -0.124968391889683      -0.149668543250123      -7.020786047058090E-002
  2.045119744498607E-002  7.654052592152842E-002 -0.299354695623461     
  0.316718420789247      -2.661838397346966E-002  0.529265625012621     
 -8.156989351601948E-002  9.212909325322811E-002 -0.155827470581817     
  0.132000761716242       1.673733791185718E-002  0.199244558610575     
  4.080177797543612E-002  8.508739854580921E-002 -7.309504758171052E-002
  0.283009192287782       0.157905248136354       9.522850616467772E-002
 -3.809932839573406E-002 -1.669544199371636E-002 -0.298378834512259     
  0.121501890000794      -0.161215036282036      -0.138355435206770     
  0.199770961006299       3.942138245074568E-002  9.446575381267891E-003
 -0.340821194794127       0.245004853583886      -2.652405123657370E-002
  0.465129903867061      -0.144936608478679      -0.181791321316216     
  3.065376711299960E-002  0.115316667342261      -0.175654992873949     
 -0.341016815839482      -6.628500612212593E-002  0.120533962401256     
 -0.248609589722235       0.281872829166705      -0.103782504855601     
 -6.491044662176150E-002 -0.116119063929298       3.387714694734678E-002
 -0.198838329605601      -8.661235756110837E-003 -0.435187029926999     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.28569799134397        9.47431306316792       -13.0933142228681     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.206049242071231       -5.52165583450650        5.72907198160828     
**************************************************
     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
--------------------------------------------------
  1.836240336601629E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86837497212624       4.927587572446512E-002 -6.008763291821754E-002
  3.417328873675275E-002   7.83041294478655       5.563471724401475E-002
 -2.801088232526742E-002 -3.061620829895358E-002   8.05478483728755     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.116590583409951       0.223630365567202       3.839955932796437E-002
   4.13299857292405       0.106026049060331       1.133702201042369E-002
  0.246168523530974        4.07014348785891       8.592464404722985E-002
   7.82938133932769        7.65228061145429        4.02874792667081     
   4.07781309110251        4.11504060249970       1.770015292978797E-002
   3.80118413172430        7.77047261611491        4.10670777893531     
   7.71204543982931        3.81602596903260        4.03627674386994     
   3.85552296089558        3.76544946955138        4.01129264312564     
   1.98768987293030        1.96573233297180        2.04669063045332     
   5.93352887140093        1.99160948916398        2.00437039758702     
   2.03272582501200        5.89470929931498        2.06458382565917     
   5.94958587926251        5.88641670292925        2.03134424676822     
   1.99270042592834        1.95436561957673        6.06932756262129     
   5.90992325177337        1.97768456101168        6.03754844999997     
   2.00018229500749        5.88047513698835        6.10703224817234     
   5.92482015453540        5.89433056246734        6.05049261777769     
   2.20185577708676        1.67341495640627       7.332523162028401E-002
   1.75834815496386        7.81037459910327        2.43742337651441     
  5.652969274454579E-003   2.20432400937191        1.68027612876789     
   5.53205133365921        2.20265580127728       0.111104766985784     
   6.16113451196444        7.86084151823580        1.70224107852437     
   4.02514242216102        1.71030760212679        2.41454856218738     
   1.68554439363928        6.16732499689069       0.124785887594191     
   2.29815662017857        3.96051607941951        1.74755194202695     
   7.87880017442701        5.62363981995248        2.39099074702193     
   6.15454432172177        5.52129944985143       0.103251568239326     
   5.69565996935177        3.90795157599928        2.38677633968954     
   4.00426647166782        6.12536670201602        1.67026857351547     
   1.77239094046765        2.29375155777658        3.99270258984592     
   1.66427157984612      -1.041720185701542E-002   5.73498123506947     
   7.84568312929185        2.27361779634757        6.45364961274802     
   6.34713523475068        1.73558927923387        3.88418555907830     
   6.20339993016832        7.82795687246847        6.41731928108401     
   4.02714356236918        1.63948532473243        5.71529320850119     
   2.31824733017637        5.65787086560125        3.99779708608140     
   2.25221420756034        3.90962954879669        6.42405050567822     
  1.829548189281495E-002   5.58654634023610        5.76986772715381     
   5.69654146709374        6.22399202736634        3.94281520847027     
   5.64191180833285        3.92355073959034        5.69727062489492     
   3.99284648036889        6.15476965687950        6.47014723201328     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.538053329139     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.260624403019795E-002 -9.968947353211272E-003 -7.578250858773744E-002
 -8.461884629987119E-002  0.298095513697976       5.399858048613984E-002
 -0.123095600140200      -0.233505504656352      -9.691081150163770E-002
 -0.135467372774887      -5.764893108908373E-002 -8.015220620258468E-003
  3.464119498161638E-002 -8.347768091501515E-002  0.159247096284787     
  0.178577839088976      -0.322222746569143      -0.237258027720473     
  9.611773578982939E-002  0.214774000117093       1.047858780762769E-004
 -3.863502725602739E-002  0.112026171351650       8.595238655737525E-003
  0.225628222834576       4.768431616499787E-002 -0.189920990227189     
  1.111764719235108E-002 -0.269027414472423      -3.813311830092102E-002
 -0.164597471385991      -8.249514301113736E-002  7.395784201127026E-002
 -0.164136161819881       2.444271533876233E-002 -1.033770138134592E-002
 -0.200323361991049      -1.442861804737017E-002  0.141989217400500     
  0.422238520742558      -0.180494916247177       0.196213040201580     
 -5.578443571601479E-002 -0.155040217067995      -6.712528776206035E-002
  0.164646266954799      -0.147521782339143       9.868732516272079E-002
  0.402420900049627      -0.355487298505701       0.579563747939217     
  7.557976791872936E-002  0.102166543601169      -0.124873682347216     
 -0.115421458367177       7.309968766285739E-002  8.193748079989087E-002
 -0.116125644351667       0.144220465900556       0.192204695541181     
  0.391852953133939       2.395266428536831E-002 -0.112089678263877     
 -0.415317924813796       7.785714966552720E-002 -5.531474969341964E-002
 -0.232580625169757      -4.268038732519470E-002  0.417710759210792     
 -8.310930772428785E-002 -5.604285553595203E-002 -0.115236210655720     
  2.172915773499196E-002  0.116417006114353      -0.287073704060199     
  0.351956154133060      -0.107197512568858       0.402593617869677     
 -0.125311716490539       0.149085394839678      -3.317727260725638E-002
  0.142729065635679      -5.026075147726829E-002  0.258628201544257     
 -4.786492599908310E-002  0.124948937307063      -0.123514207601361     
  0.260514225318951       0.186111180481570       4.817213082675740E-002
 -0.269529844733427      -1.678354212287726E-002 -0.458102942350798     
  0.129942200798219      -0.112018306375239       0.162785535424881     
  0.147570126387550       0.254413784560983      -7.737493999360437E-002
 -0.473982556796420       0.261274499877190      -6.415455981592528E-003
  0.449872548893985      -0.120305221749591      -7.636484359385297E-002
  6.391480481233107E-002  0.169540585181935      -0.226943251636241     
 -0.266934839426538      -8.874565611041828E-002  0.102076196365693     
 -0.261168286225985       0.241898553767638      -0.113295769830455     
 -9.492215091852765E-002  2.176745703456051E-003  2.704262999862047E-003
 -8.856247922813661E-002 -0.118169026946987      -0.471413557376629     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.36501430914967        10.8338633255030       -10.7733040155336     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.571491179121539       -5.50497746587303        5.33841616899948     
**************************************************
     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
--------------------------------------------------
  1.836240336601629E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86379855138822       4.647780653235680E-002 -5.501292202941789E-002
  3.418303823292496E-002   7.83259095127268       5.557960380287676E-002
 -2.798919533314874E-002 -3.059250417352388E-002   8.04854854479137     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.115877596576571       0.223686187084631       3.712859472311315E-002
   4.12759776724758       0.104034126912657       1.314427699399126E-002
  0.243888173825362        4.06763048392869       8.395315056149044E-002
   7.82567272907977        7.65295372924818        4.03053293859729     
   4.07679582990920        4.11368193561338       2.117587589868066E-002
   3.79819193873850        7.77415552231321        4.10886111105640     
   7.70620298893296        3.81660769535679        4.03998591813873     
   3.85398545910711        3.76581009436174        4.00927970836513     
   1.98496639710907        1.97058384928443        2.04338289851339     
   5.92853238424640        1.99066704048290        2.00574376222063     
   2.03165129331016        5.89311718333989        2.06869902279019     
   5.94619494284680        5.88892343230014        2.02900960706257     
   1.98969126416608        1.95565683539356        6.06292287243913     
   5.90644808093342        1.98118718291672        6.03594876941558     
   1.98948720156322        5.88103964628941        6.10661052005377     
   5.92667525348688        5.89385571621186        6.04996545476633     
   2.19847856931310        1.67901427469394       7.509335552847847E-002
   1.75431412334894        7.80896227590974        2.42247948530830     
  2.095107020722882E-002   2.20043431651715        1.68735704343606     
   5.54275450598824        2.20375587949781       0.129205018066000     
   6.15919272131533        7.86010522470677        1.70821109605964     
   3.99807570743171        1.71570693683921        2.40275344046924     
   1.68695370868252        6.17305199835372       0.120286180805596     
   2.29202371427138        3.95999016627296        1.75215904024435     
   7.87693863126494        5.61406498714628        2.38974495113309     
   6.15265700231537        5.53207561043431       0.117650556237867     
   5.69411893416621        3.90487481478488        2.37075086223142     
   4.00002548209452        6.13286827233908        1.66566968660162     
   1.78577239625919        2.28638023575405        3.99311574520664     
   1.70033248639556        7.81721475884700        5.78936961419883     
 -7.905767855276908E-003   2.22327595714793        6.51710164379151     
   6.34239871466099        1.72486664362766        3.86354139887402     
   6.21371405110495        7.81897942699293        6.42371995616415     
   4.02756369592811        1.64045883627894        5.71118203682958     
   2.32327053290115        5.65027740881411        3.99189077576173     
   2.24904199671766        3.91822312687792        6.42475651670184     
  1.064300245540907E-002   5.58004160546838        5.76754640392507     
   5.69237802942796        6.22618708640442        3.94517666447760     
   5.64424484161332        3.91668817032259        5.70161647925934     
   3.97783278461074        6.17073780260589        6.45755075251310     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.528376723363     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.101019795418340E-002 -3.712199909316716E-002 -1.149228540164170E-002
 -9.643434525380611E-002  0.311667903296937       5.513574466855398E-002
 -9.911858283140408E-002 -0.195776480404006      -2.526841628700864E-002
 -0.140235553958241      -6.716106645130880E-002 -6.696248663337480E-002
  1.732172510492183E-002 -5.716552241576951E-002  0.174577683738177     
  0.159137938618557      -0.345184698117944      -0.272707603795792     
  0.149511547216526       0.164233661616750      -7.967902389072984E-002
 -3.699951202003898E-002  0.108184700119507      -4.515369241343393E-003
  0.242224473985634      -5.400972758608800E-002 -0.176799102642309     
  1.537049246372105E-002 -0.326557973208933      -9.124978049873610E-002
 -0.191335665633950      -4.186966456702861E-002 -7.993596872924168E-002
 -0.157151355365733       3.437695430415965E-002  8.605685914775325E-002
 -0.138194912476462      -1.694006592859422E-002  0.192810248849605     
  0.537068553454672      -0.350224617936727       0.265397331483028     
  4.747481324112968E-002 -0.134207867269636      -7.867997933515683E-002
 -1.761588078557918E-002 -0.123588252850761       0.124668858819377     
  0.460211973284973      -0.344347291596496       0.586650710824905     
  6.416790545610555E-002  6.633366199811677E-002 -1.315990343507764E-002
 -4.440081007597477E-002  0.109918093041638       8.104978190519402E-002
 -0.168324738571009       0.157574772902308      -3.728557116106174E-002
  0.359290555350133       5.255187432342163E-002 -0.116212456275194     
 -0.356270038483116       6.307873045242272E-002 -3.061863462788134E-002
 -0.252682824940415      -9.877519017630919E-002  0.473566034378723     
 -3.191646239024770E-002  2.821861221980582E-002 -0.157176668237976     
  3.779387147191829E-003  0.140900801811015      -0.223827273423692     
  0.322148756005439      -0.167564753725066       0.236242757018750     
 -0.157853548796331       0.193321022669405       9.167008969483695E-002
  0.145024086358421      -0.115666076113102       0.291883706879027     
 -0.164866103364282       0.178312630577566      -0.164711351439215     
  0.199888860525285       0.155555647860880      -4.882060063260236E-003
 -0.407634942539745      -6.842246426380186E-003 -0.561419774873695     
  0.109282041257001      -5.155412935312643E-002  0.444302803602766     
  6.823430447016363E-002  0.403977862328768      -0.159751493113722     
 -0.512290619083479       0.268266144933300       2.597660006087670E-002
  0.391162580564782      -7.077053278221911E-002  4.782122358105633E-003
  8.198169495577125E-002  0.157046000412091      -0.244023192097527     
 -0.130929863421299      -8.742874775527006E-002  6.711528902145063E-002
 -0.243720255105521       0.196880517302880      -0.148881347388147     
 -0.122000663680883       0.103009370806561      -1.984085171061647E-002
  6.483841448173980E-002 -0.203280366903563      -0.450692005043084     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.26112166329317        12.3234419933044       -7.55179161282089     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.20273235454356       -5.29958337646438        4.76413048608230     
**************************************************
     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
--------------------------------------------------
  1.836240336601629E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85898784220801       4.344006112601638E-002 -4.973913635213030E-002
  3.419337126398705E-002   7.83457944128546       5.511555261378211E-002
 -2.796626324985529E-002 -3.056743914948908E-002   8.04195421496403     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.114968346971986       0.224101883879028       3.495122801228819E-002
   4.12222076278452       0.102056855843719       1.509480189881405E-002
  0.241341455575077        4.06523192956471       8.209434690605197E-002
   7.82146443075874        7.65325832995809        4.03167096924470     
   4.07522945249664        4.11167491951830       2.428489210473826E-002
   3.79545343070143        7.77703948453919        4.10984023393561     
   7.70042433752830        3.81710595688174        4.04342847547963     
   3.85232186781792        3.76587702416298        4.00683838442591     
   1.98379500139574        1.97596078268821        2.03921404649812     
   5.92390255561074        1.98861961931946        2.00613789887564     
   2.02986095788659        5.89091123389303        2.07280306867187     
   5.94214813997317        5.89181484254006        2.02623068350859     
   1.98617731061933        1.95602637512793        6.05739347613180     
   5.90549904723240        1.98249628260453        6.03558942005997     
   1.97849865308689        5.88113348399997        6.10494200712089     
   5.92797810733293        5.89251001066533        6.04947935909683     
   2.19903198429209        1.68027082239853       8.102883297336354E-002
   1.75030278856108        7.80998733416436        2.40716558900347     
  3.315928525386852E-002   2.19680444985877        1.69552245876205     
   5.55064606733550        2.20635848864739       0.146539649515784     
   6.16254878197484        7.85864703391864        1.71237102465471     
   3.96782940251385        1.72382061124559        2.39286270437622     
   1.68685195731473        6.17551366836474       0.120626974534397     
   2.28490846753046        3.95714699343240        1.75442063680882     
   7.87459767419588        5.60827472263386        2.38613621414583     
   6.15552036326948        5.54042406637524       0.134135028336741     
   5.68911911547381        3.90478914919919        2.35609291242829     
   3.99684640384736        6.13910693274613        1.66640516510805     
   1.79701497725092        2.27935972436640        3.99372362661527     
   1.70416103569235        7.81610795157286        5.78794126771162     
 -1.180202232805053E-004   2.22406905076533        6.51104950682543     
   6.33892816571754        1.71378358971594        3.84982803408135     
   6.22560736171053        7.81378386347384        6.42631729491785     
   4.02048969008392        1.64399879552430        5.70682359026777     
   2.33238234363429        5.64235275894920        3.98709795662211     
   2.24770477886091        3.93063721184138        6.42291825615136     
   7.86026109443106        5.61496338148112        5.71774893116563     
   5.68683441700135        6.22895577796959        3.94708583392644     
   5.64675216764720        3.91135178534991        5.70586134331888     
   3.96177027038754        6.18481042587752        6.43926387142441     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.527021063077     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.253924651528508E-002 -7.361210065278073E-002  6.825638215617397E-002
 -0.116615338698146       0.309033836836269       4.434124621596299E-002
 -7.921877856661612E-002 -0.167320129404185       3.934825286727207E-002
 -0.147740531993523      -5.182972030894236E-002 -0.114645057160380     
  3.991262428411835E-003 -3.431122811067275E-002  0.178183128584743     
  0.135992280501824      -0.345201874850911      -0.289885508205778     
  0.187936323448909       9.726738220575241E-002 -0.149519301920676     
 -2.620534360474297E-002  8.958841531175094E-002  8.305303989323578E-003
  0.218648314501687      -0.163096899384457      -0.110974100166859     
  1.559498736094097E-002 -0.339176775539903      -6.579445236259579E-002
 -0.213076558676143       1.674411681149675E-002 -0.210990471243609     
 -0.135184384336953       3.210996523701776E-002  0.223196801501734     
 -7.586910355029294E-002  1.483809688812891E-002  0.223702061083855     
  0.515793233354822      -0.458011062003285       0.275620443869746     
  0.145162085553284      -9.164063598046127E-002 -8.545776703222809E-002
 -0.200809146951583      -9.101015442043103E-002  0.134561674274101     
  0.473963577903427      -0.307189667016197       0.530602515683107     
  6.297002112522626E-002  5.853390718385113E-002  8.744067981332718E-002
 -1.055075198171490E-002  0.159062815579566       4.329715622931429E-002
 -0.213173404335132       0.148025148938457      -0.272364130456032     
  0.286967732074864       6.477498110692835E-002 -0.121272087374129     
 -0.172626702277764       1.584379318224655E-002 -1.004891505699653E-002
 -0.258275522682558      -0.131035177085185       0.492774575102049     
  5.726873081757961E-003  7.176724319390561E-002 -0.184749798304234     
 -1.511628075569910E-003  0.139207333245221      -0.135404439040938     
  0.249421639286019      -0.197759279668799       4.826525369698714E-002
 -0.162723569037828       0.215250995615195       0.197424853172586     
  0.133300943510417      -0.153576473789638       0.277158328543942     
 -0.279209483246769       0.232292300634982      -0.224024203514215     
  0.113757342209395       8.674355880855950E-002 -4.394849894049171E-002
 -0.416707911599121       3.972373006351481E-003 -0.588865762298915     
  6.447180887963919E-002  1.312952592119863E-002  0.635154815209053     
 -2.630144766155071E-002  0.475078243693571      -0.215862401084059     
 -0.451022524577327       0.264073868218724       7.895026445690266E-002
  0.288918269743944      -8.353591867631939E-003  3.731182782605678E-002
  7.635038960952566E-002  8.007518252534990E-002 -0.233177387682203     
  4.755658454628751E-002 -7.129812945342096E-002  2.547015704490391E-002
 -0.201301019327323       0.157932157390003      -0.201007245376034     
 -0.152468676064772       0.181135559746130      -2.997668111614065E-002
  0.224255921701334      -0.243069653717496      -0.371487770473897     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.06984364739432        13.4446069008368       -4.29516457451729     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.31122612700305       -4.86526179453285        4.28972760476670     
**************************************************
     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
--------------------------------------------------
  1.802709984401001E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84043704497392       3.275089797022371E-002 -1.583682699088788E-002
  3.426653691657661E-002   7.84889270555214       5.212551414642589E-002
 -2.783048871084243E-002 -3.041903605671520E-002   8.00291100720300     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.120707881989078       0.223365011941556       2.774951831453747E-002
   4.09919217634126       0.104192997629248       3.212530480948399E-002
  0.226989934394952        4.05057030016689       7.476625339637047E-002
   7.79857865720586        7.66491275552820        4.03689268383489     
   4.07087831629524        4.10511699545945       4.717032551124626E-002
   3.78856944048596        7.78989351982976        4.10243655688317     
   7.67792670373630        3.82887269199952        4.05265479894828     
   3.84823982119954        3.77335250593611        3.99336892764032     
   1.98242497877524        1.99470516488922        2.01604852207278     
   5.91421971651058        1.96874808254148        2.01409101655203     
   2.00859350518968        5.87831461090451        2.08127060377209     
   5.92701776488104        5.91404266132689        2.04471138562645     
   1.96177904179463        1.95599819200190        6.04086785727455     
   5.91541084188054        1.96828913903277        6.04605905284273     
   1.94375649686261        5.88708439290759        6.08504677918751     
   5.91564125267093        5.88994254888012        6.05484204439119     
   2.27671006555204        1.64906902480295       0.137420580323833     
   1.73878119614856        7.84104124108180        2.37524088884174     
  7.604563314610520E-002   2.21251330711919        1.71931618127958     
   5.53277410837404        2.23725092842506       0.158141859827333     
   6.19151743140081       2.441168352029251E-002   1.67909224783674     
   3.85219222516233        1.75746615153676        2.34867819325151     
   1.65904244402682        6.15712305819438       0.197028649109734     
   2.25911237892125        3.93657009793604        1.73024399376863     
  3.672544637599885E-002   5.58319843334744        2.40022168262551     
   6.19104262098138        5.54921923745965       0.172781398233669     
   5.63320678290023        3.93648006090684        2.35511938823044     
   3.98823816308892        6.14410622755001        1.73131294494468     
   1.77083879263590        2.29043758879616        3.97263302472142     
   1.70958376723268        7.82192501422668        5.76431984424113     
   7.82332426648650        2.27938476614017        6.35014749836548     
   6.31258943415458        1.69714555752651        3.89982266657333     
   6.23567076377238       1.225090999806400E-002   6.34506392988074     
   3.93737496777958        1.71054036423164        5.71722488278945     
   2.38625981179967        5.63324888711513        3.95353345940858     
   2.24838006284056        3.97579971772530        6.38928343351745     
  9.102771340345156E-003   5.54111610502816        5.74970777488588     
   5.65408567348295        6.26015086793193        3.91200642040401     
   5.63864258749673        3.93388634586995        5.72217418039137     
   3.93836166036173        6.21670941518892        6.30292440780328     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.582506500585     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.302885520858441      -0.305241590679538       0.221744353339321     
 -1.775819453281065E-002  7.439807561328107E-002 -3.730250606729332E-002
 -5.472526930255658E-002  5.344035905015406E-002  1.928566227555248E-002
 -0.100118916465042       0.181972080987324      -7.793720129746726E-002
 -4.087878006551991E-002 -1.055416597602338E-002 -1.524931975061460E-002
 -6.205753811361748E-002 -0.197770924180676      -0.198172438802392     
  0.197570912939748      -0.256073920946823      -0.132901526891347     
 -4.640923360033868E-002  6.298243160480246E-003  0.320916104906328     
 -4.274278617391373E-002 -0.429645515754507       0.569908299860720     
 -0.126344813242496       0.173087474939086       0.367375424749185     
  1.652135000254405E-003  0.316371495426515      -0.176093698678274     
  2.064144695063691E-002 -0.195816630977694       0.107818498230416     
  0.130191809927274       0.312735327952409      -3.145636784566109E-002
 -0.449864008133827       5.935287437083119E-002 -0.210992325668443     
  0.553035572507314      -6.365337811884497E-003 -0.158373050367546     
 -0.199741630821394       0.135129208854649      -6.098495688945661E-002
 -0.190735070932056      -5.786511341896505E-002 -0.119531428610121     
  7.149871907869122E-002 -3.253419314655815E-003  0.253958366358500     
  1.694585237013645E-003  0.191669317494625      -0.355434258414280     
  3.656530312302116E-002 -0.170791688257488      -0.239239814822085     
 -0.188381594754255      -3.888016812049203E-002 -0.198886544230534     
  0.761722433082388      -0.316337420582687       0.260801852184223     
 -0.103782343804062       4.662028580385751E-002 -0.132168675474990     
  3.452750860558514E-002  0.158563630095724      -0.160007614683598     
 -2.143535193414858E-002  4.551151655505530E-002  0.178590882038548     
 -0.181408488231468      -2.806273472668479E-003 -0.130936869043211     
  0.153682942577790      -8.194619141920878E-002  0.152609779553992     
 -0.109437348502544       0.108956341221576      -0.282938054788341     
 -0.295781551368578       0.246861338798829      -0.491397219786463     
 -0.119559606683655      -5.657457312030702E-002  5.033036326932219E-002
  0.416479122202634       3.432295519669786E-002  0.166053346469905     
 -0.266302083257897       0.137204694790092       4.286017088271390E-002
 -0.378937473096570      -0.153393584193857      -0.124776293671917     
  0.269295562215811      -0.157565482742141       8.346527522754248E-002
 -0.216468630163218       0.195237470931446      -5.048395095982493E-002
 -2.950993396812449E-002 -0.325358960117277       6.367381988066925E-002
  0.111155101446579       0.189101630459557      -2.004793640926261E-002
  0.148304390972232       0.130406901798814       0.214103681481896     
 -0.175268225884413      -6.956735672165359E-002 -4.670732732019447E-002
  0.217716512520893       2.662995940641450E-002  0.388009495372616     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.1823800720399        14.9122264599162        3.37524030290432     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.31505975155142       -4.01354450183865      -5.018108329959802E-002
**************************************************
     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
--------------------------------------------------
  1.802709984401001E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88740175962325       1.360746063518779E-002  6.787666171192880E-002
  3.484976546655809E-002   7.94056408842751      -1.459711012048656E-004
 -2.746735423733257E-002 -3.002212600761513E-002   7.89848837543213     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.164154191755798       0.149350262273927       1.505806529971690E-002
   4.12325547068201       0.113018615228465       9.370527013777145E-002
  0.201026849114393        4.09124158329351       2.889340483215897E-002
   7.79047561329456        7.79254708375853        4.03656193834546     
   4.11049435773940        4.10138747898272       8.846984643601277E-002
   3.82615081121682        7.80922613553517        3.99360711071456     
   7.72756881614826        3.86744945917509        4.03855592449885     
   3.87819595546731        3.82914343842341        3.97382956626642     
   2.01538969751833        2.00482391941256        2.02044602487705     
   5.96134711190336        2.00337230749493        2.04449416506305     
   2.02337845526266        5.98355463920780        1.99711972468521     
   5.94336084381596        5.97782160128975        2.04238028469728     
   1.98052475475603        2.00113910800428        5.95569639492667     
   5.87712611195023        2.01082838378652        5.97585051449630     
   1.99961632585514        5.94291885948680        5.95794020297525     
   5.92976492799302        5.99408363651296        6.00370868467813     
   2.23526737002696        1.62240468276003       9.445595263845712E-002
   1.71827676917118       1.435974967570194E-002   2.36520763524517     
  4.774846281790961E-002   2.21823428455422        1.77322447120724     
   5.58689931391282        2.25548638011657       0.126573127254774     
   6.18024851089832       7.669578113724458E-003   1.79141303350060     
   3.95690324911586        1.74841879894135        2.30437391253660     
   1.62073006415672        6.18375579303711       3.185775802062707E-002
   2.29206590815601        3.96290181568533        1.69620660790517     
  5.761246251753420E-002   5.72152651219983        2.33401373852620     
   6.19434907422507        5.60527763226825       9.501933338256639E-002
   5.72180133400835        3.99961547581586        2.36773458670491     
   3.95236169107063        6.26926058074496        1.72784942378840     
   1.83026909645386        2.42957036898036        3.96732090722294     
   1.64465827700892       4.510564670808000E-002   5.65365221733561     
  4.239222116878044E-002   2.32482203529305        6.25312332638554     
   6.31461680721110        1.76591165649851        3.96876938323691     
   6.19615487773967       2.329412418782339E-002   6.31175342472957     
   3.91572491802410        1.66352800810357        5.60751909661754     
   2.39043576405376        5.70333001805405        3.98833255137781     
   2.34475649180898        3.92800641534248        6.33199768483639     
  8.130713516904303E-002   5.65294241111593        5.62155275798270     
   5.67550661618250        6.31653110147914        3.96506712247113     
   5.59642688827063        4.00980597773846        5.69472866384428     
   3.92759577321419        6.25705911615629        6.36461395632720     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.422825428839     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.224501165475665       0.256878146423798      -9.482282158745024E-003
  9.703141098466964E-002  0.197415506258578      -0.194580416628153     
  0.126269296682078      -6.435630267970921E-002  5.863558150725311E-002
  0.230897196671187      -0.110617192354172      -6.262856375241180E-002
 -0.109595435924785       0.388439167985823      -0.298279253812678     
 -0.313684232311469       0.296002252081708       1.132006854067028E-002
  0.325790422413920       0.100893181529723      -6.955967793332026E-003
 -0.235305441959858      -7.048556823993778E-002  0.287992796993262     
 -0.145941866063654      -7.657831861659153E-002  0.255654594059834     
 -0.161714256088152      -0.146852487136193       0.136531299919659     
 -0.359184797061970      -0.304636795342042       0.374435757101470     
  0.314414486181498      -2.969675899630501E-002 -2.634031275717334E-002
  0.147823101514001      -9.725076498839759E-002  8.202501716517742E-004
  0.358747063289308      -0.108628758985481       0.201003820989081     
  0.198167738056594      -1.977130782389877E-002  6.956063993682897E-002
 -3.940743655286479E-002 -0.351662997787460       1.062449247944487E-002
 -6.015678639744904E-002 -0.155045454152161       0.257410520357793     
  0.112881868495573       0.340377389259163      -0.102913018794494     
  0.125109857364455       0.238552290737992      -0.538966656026682     
  0.177148695337433      -0.173801958360742       0.273954182931360     
  3.600152244349521E-002  7.229815868539627E-002 -0.406825053366575     
  0.166011752628030      -9.023087554070942E-002  0.194163602784162     
 -9.678720503526013E-002  0.156944253530421       0.118329619709684     
 -0.186536193152192       1.760662053955570E-003 -5.967490175923457E-002
  6.173601741654147E-002 -7.453895297265996E-002 -5.909799736297362E-002
  8.870804156993949E-002  6.659042664808339E-002  0.665330649973455     
 -1.306299992962553E-002 -7.766061106652858E-002 -9.199898083106961E-002
  0.111492228929164      -0.185288370900322      -0.114504672942328     
 -0.405277466576044      -3.250148325973615E-002 -0.600795329875087     
 -1.342522725353955E-002  9.068101159111647E-002 -9.680581089158740E-003
 -0.125840881576800      -6.387374374910885E-002 -2.586926767645181E-002
 -0.165149365489365       8.906060753507267E-002 -0.210363440599785     
  3.975386971468116E-002 -6.336769153472840E-002 -1.920574979217542E-003
  3.812655568702394E-002  0.122704711832885       0.302108450935977     
  0.122989803771609       0.158144038374638       3.459242633756198E-002
 -0.244660002400966      -0.142609633196188      -9.309669994264480E-002
 -0.110495934460475       4.672566270819622E-003  2.985809801857659E-002
  0.157144893512705       1.136589808760590E-002 -4.029795501273434E-002
  0.264726228595149      -0.227599464864847      -2.970701967488130E-002
 -0.275729024039917       7.572285751488189E-002 -0.310230805592484     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.79977575395413       -1.69341055840394       -1.80330473045362     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.46924664169950        1.12378441577487       -4.13577328092840     
**************************************************
     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
--------------------------------------------------
  1.802709984401001E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89227979679649       1.087203632550852E-002  6.917522025600042E-002
  3.489323277678862E-002   7.94600959255898      -5.800131070878747E-003
 -2.745249924217182E-002 -3.000588933141848E-002   7.89421668600775     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.160232702094385       0.147460222799072       1.186931049915937E-002
   4.12950655398650       0.111454530232693       9.591123011309002E-002
  0.199708191065101        4.09652621136391       2.401550425334601E-002
   7.79144485596302        7.79760837493259        4.03376049874532     
   4.11365775448780        4.10368286460140       8.458739708137965E-002
   3.82887106647527        7.80998750835603        3.98346426660444     
   7.73517158104841        3.86832299418204        4.03327072198137     
   3.88100029185471        3.83062785536908        3.97225597763877     
   2.01124599112118        2.00958361321153        2.02358882318832     
   5.96414765075844        1.99963954903226        2.04491253888669     
   2.02872116740052        5.98491661107259        1.99149675559103     
   5.94370673901793        5.98168774582343        2.03335905679984     
   1.97920362849452        1.99765722780514        5.95278033129138     
   5.88526944087000        2.00841205664267        5.97313268778568     
   1.99316067213453        5.94605634492740        5.95507232525353     
   5.92804394109118        5.99344074827730        6.00086247513310     
   2.24390587845187        1.62848926645191       6.278749748782336E-002
   1.71424096574765       1.966229851863714E-002   2.35907553333753     
  6.409374326813921E-002   2.21848696876011        1.78948627843653     
   5.58196090377957        2.25806210560128       0.113182569660215     
   6.18594151458198       1.127067676332428E-002   1.78897713486949     
   3.96256605988721        1.74540571508638        2.28959418624236     
   1.62919454581146        6.17959325956315       1.830499719827975E-002
   2.27969450571079        3.96305617028561        1.69717361451694     
  5.100884856201947E-002   5.73017342759387        2.31283261904187     
   6.21561438238748        5.60753288271374       9.022848033049125E-002
   5.71590492480740        4.00037375583246        2.36501576250279     
   3.96041064306359        6.27122987941158        1.73486702546119     
   1.82873137372708        2.42648902699088        3.97336458300893     
   1.64113654703713       4.942847414733993E-002   5.63160942377175     
  4.111897135489978E-002   2.32433834069412        6.24638880042362     
   6.33283966936477        1.76935803797257        3.97143933425998     
   6.20894316572389       2.646781178976502E-002   6.31413506734992     
   3.93440302098371        1.67088337143294        5.60470081264037     
   2.39763874943287        5.71648048523864        3.98550734796297     
   2.33862843723672        3.91315073333488        6.32319119333673     
  9.323940825318923E-002   5.65384743011555        5.61775630461090     
   5.67120751522810        6.30551127114185        3.97513047861191     
   5.60344188082574        4.00928751577394        5.67446847394653     
   3.93752712663276        6.26344644826522        6.35843101565997     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.383556552610     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.131568229045674       0.227266253333022       6.025640566547932E-002
  4.386328723079817E-002  0.275945493174950      -0.198513338275702     
  0.167745504512874      -0.105514847471441       0.113685131246218     
  0.249122962395455      -0.132819244500588      -0.148404515143312     
 -0.164234370191400       0.311424352586737      -0.246385516352311     
 -0.327270966426770       0.297681575995618       3.222602338464106E-002
  0.270841313104688       0.127335974735074      -4.136135221611062E-002
 -0.216917133000061      -4.007610595310077E-002  0.257735063237849     
 -1.607766646794173E-002 -0.196802362521054       0.101885699779003     
 -0.105126972851202      -4.510267683403141E-002  7.776655562700381E-002
 -0.469964284358679      -0.233908803972755       0.373945222202357     
  0.402293560731046      -7.274563656374311E-002  0.122900487780521     
  0.261270913143568      -7.749450439651483E-002 -6.651953557195481E-002
  0.361847811611269      -5.462346619332484E-002  0.144230453058513     
  0.406063572317845      -2.799244860946800E-002 -4.128992706946281E-002
  7.702055556197206E-002 -0.328833708018446      -5.899482872622169E-002
 -0.117732429855732      -0.198432663931516       0.275075322505207     
  0.153009455109092       0.259289915347427      -0.124575732320299     
 -5.020460842797340E-002  0.268853329249082      -0.657037847257023     
  0.254275284968134      -0.164581530310244       0.318845559591539     
  1.196960791381869E-002  4.428984488900978E-002 -0.385025699878393     
  1.386841116727158E-002 -9.309760019026218E-002  0.263197869312808     
 -0.106099279089236       0.212109128043005       6.995938946257800E-002
 -7.538811816151719E-002  5.183566874371191E-002 -9.094158691437206E-002
  6.991252495972716E-002 -9.518490981883009E-002  1.520002296713372E-002
 -3.529727331594557E-002  8.319795224013563E-002  0.546099175127591     
  2.482529463507007E-002 -0.128354730245233      -0.129622221939428     
  0.126846453245829      -0.167158724464813      -0.201657116729550     
 -0.337857084329287      -2.120616451950654E-002 -0.345089191264454     
  4.122394678091684E-002  0.182464639006230       8.662146006601126E-002
 -0.218734712464878      -7.338810132090248E-002 -2.267423001020147E-003
 -0.235060463905143       7.018033082978706E-002 -0.146743323783461     
  1.458217763889506E-002 -0.139861762087392      -7.018887619269521E-003
 -5.040583079522317E-002  5.875256281648626E-002  0.243557019487327     
  8.373816398429783E-002  0.103002923355414       0.171824342894927     
 -0.192864782863097      -9.244731627926685E-002 -9.026171268307479E-002
 -0.242764508420472       8.192512473517795E-003  1.725599500383309E-002
  0.207459940035772       0.108669522448303      -0.125385126212253     
  0.280710230124201      -0.230460242567212       9.048371383073914E-002
 -0.430832544581294       3.064076137381597E-002 -0.261780411725137     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.22079542728986       -3.05064145764311       -3.80039103886152     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.51241616578924        2.32800282760532       -3.95358056590387     
**************************************************
     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
--------------------------------------------------
  1.802709984401001E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89749766832352       7.139819995720073E-003  6.977142739381967E-002
  3.493513895198876E-002   7.95133298358191      -1.115806170637493E-002
 -2.743629360089605E-002 -2.998817638387082E-002   7.88955660596577     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.156123611447661       0.145937041436766       8.260749611761284E-003
   4.13640303502608       0.109861481642741       9.740648125851421E-002
  0.198392892955042        4.10117658284234       1.939234449680253E-002
   7.79295736631276        7.80133626478138        4.03035096523800     
   4.11699811948297        4.10603414192743       8.029685264688462E-002
   3.83080736827904        7.81134324213083        3.97296107769298     
   7.74361360507002        3.86877651613074        4.02697561180435     
   3.88332957432249        3.83132807938095        3.97060753718657     
   2.00737832697381        2.01321546253375        2.02721513056542     
   5.96629174206955        1.99486146364159        2.04542576103096     
   2.03344089705320        5.98474528145494        1.98744006623760     
   5.94509573588063        5.98492721071113        2.02501698875215     
   1.97928460862393        1.99368134267744        5.94928842831773     
   5.89486811329110        2.00546199369522        5.97083019936604     
   1.98883053048916        5.94878469102218        5.95219437184036     
   5.92676294717871        5.98942309162213        5.99703687149191     
   2.25014626835137        1.63237648496411       3.376955682793190E-002
   1.71190021393741       2.879226982173287E-002   2.35045874820776     
  8.124084430989702E-002   2.22363185982904        1.79742482117237     
   5.57968769747574        2.25735885330060       9.921722643179373E-002
   6.19352641501046       1.635009114643997E-002   1.77896537283232     
   3.96984495692144        1.73796975521482        2.27883210362903     
   1.63645186198140        6.17731263536919       7.684211717105327E-003
   2.26748522575227        3.96438674858300        1.69607280959477     
  4.580675726757647E-002   5.73740434182769        2.28974884641140     
   6.23522265417749        5.61057350350112       8.846449729724420E-002
   5.70897344406358        3.99906702859079        2.35962884960835     
   3.97075550120705        6.27149844491385        1.73747258643067     
   1.82279802858040        2.42244468637857        3.97578743410818     
   1.63851049690940       5.321973294814514E-002   5.61042594190407     
  3.690286564462198E-002   2.32275786065920        6.23787123050299     
   6.34756677034874        1.77115639425049        3.97629560332066     
   6.22274584777085       2.705097924360456E-002   6.31554207927603     
   3.95094177606410        1.67747756179392        5.60538210752878     
   2.40522565989759        5.73080530617036        3.98277637049791     
   2.32870684017581        3.89723705926409        6.31286585411324     
  9.761216269844368E-002   5.65440173734657        5.61329378536957     
   5.67024058383625        6.29467208723905        3.98781219763007     
   5.61387503313188        4.00490404781676        5.65382235629307     
   3.94601829971538        6.27240598055221        6.34892838177963     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.346560806523     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.532950034650429E-002  0.198622315720135       0.122101357557390     
 -1.465565353500700E-002  0.345296425640857      -0.211142686858237     
  0.227917842447613      -0.140672228602499       0.153770849773006     
  0.289165499739359      -0.154249799978604      -0.207614710527523     
 -0.235346047226875       0.233855713726684      -0.212120670689232     
 -0.341892205377790       0.298060575100706       7.246250907439546E-002
  0.232879185674009       0.133224380696531      -5.893090609037095E-002
 -0.227520349691703      -2.334564302293881E-002  0.232176135773128     
  0.112906133718891      -0.297137244461690      -5.273796262204641E-002
 -2.821544277497114E-002  5.808054990318730E-002  1.662431201561203E-002
 -0.550550176544005      -0.134741947519360       0.340476039319282     
  0.475848587893197      -0.109169388624467       0.251269912944261     
  0.297470137827376      -6.712093463529284E-002 -0.131059888430476     
  0.358718463157004      -2.859721783971862E-002  8.891788529233149E-002
  0.531919925007098      -1.997650317840705E-002 -0.136067067320794     
  0.193173664148634      -0.280384207318407      -9.435628017722592E-002
 -0.139264109964362      -0.238103119584047       0.243858666598977     
  0.181592390955958       9.123669128037172E-002 -0.119433598741911     
 -0.259577961404121       0.282479567141238      -0.717391850034426     
  0.288805092567710      -0.121772588716244       0.314192643638334     
 -7.909350180980938E-003  8.594539270977582E-002 -0.308983979390360     
 -0.160607656741717      -6.768867707474463E-002  0.311506699366080     
 -0.108138461765816       0.247248867285368       4.101575886537345E-002
  6.057925345895379E-002  0.113736097836156      -0.112965021449285     
  1.183331672609560E-002 -0.102213989608574       0.110990865597091     
 -0.165091040179960       8.544070996643369E-002  0.359518862600430     
  6.918616301990463E-002 -0.259940160678460      -0.161464065198790     
  0.158898645798992      -0.152506362249129      -0.250591650235776     
 -0.244330038562561       6.235455569781737E-003 -4.618946592558377E-002
  8.683526677078672E-002  0.261569560723200       0.159429527911045     
 -0.273775485876150      -8.311660079052392E-002  2.094110243639000E-002
 -0.282279253756449       4.569998241005446E-002 -8.065547090700663E-002
 -3.106923768755453E-002 -0.207772433487370      -2.822469972374841E-002
 -9.384645067975293E-002  4.185026884114884E-003  0.167836835563025     
  5.027742069390007E-002  2.829784785667838E-002  0.245935925107800     
 -0.109157713452547      -1.617922551007890E-002 -7.175453783063457E-002
 -0.301719997358108       1.927093313153754E-002  6.906051170369397E-003
  0.234342629190082       0.203833142975922      -0.240021423410700     
  0.260391921781587      -0.198238809768747       0.209107736472967     
 -0.525491535281948      -4.514998099987404E-002 -0.206110723681000     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.71454232500365       -4.81353209857616       -4.30676296423793     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.87651185208181        3.16183328743213       -3.89824007176664     
**************************************************
     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
--------------------------------------------------
  1.802709984401001E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90297807921458       3.282896728025337E-003  6.978455224073021E-002
  3.497360951620812E-002   7.95622362990493      -1.607205790964534E-002
 -2.741773514692229E-002 -2.996789178555261E-002   7.88421995313724     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.151760994915007       0.144703448958451       4.674621785457874E-003
   4.14294396608130       0.107940057052943       9.803332229862032E-002
  0.197344276234508        4.10571755492588       1.525212975475651E-002
   7.79470775434893        7.80494950391340        4.02570810749793     
   4.12027020604225        4.10887970229302       7.603843682217346E-002
   3.83252902847025        7.81254301825085        3.96214395587790     
   7.75253786594349        3.86946294013741        4.02001758934467     
   3.88532974492323        3.83151809738329        3.96884328526458     
   2.00419883078154        2.01535688442240        2.03103642214469     
   5.96836268152538        1.99010959851414        2.04537396674423     
   2.03575902169460        5.98324872544631        1.98525125875882     
   5.94785825320826        5.98799132182385        2.01727898636581     
   1.98047123481500        1.98953103610435        5.94431748337950     
   5.90653825300221        2.00254462740284        5.96875209425091     
   1.98687426435850        5.95117074100712        5.94897515958398     
   5.92682219931509        5.98352738521716        5.99203451852831     
   2.22661200048507        1.60295227329450        7.89223122904344     
   1.71366585139826       3.922490478036576E-002   2.34087547712849     
  9.498917201953107E-002   2.23249327979084        1.79404391136446     
   5.58155621220827        2.25289797675632       8.514433751175254E-002
   6.20063618499961       2.293022600430000E-002   1.76269961719004     
   3.97571113526933        1.72774313629273        2.27425115845220     
   1.61335712518675        6.14625521733939        7.88285953777596     
   2.25749796670861        3.96608629236045        1.69311392446877     
  4.233165540034912E-002   5.74364472373515        2.26690505556810     
   6.25044261657049        5.61478577168304       8.945256209388085E-002
   5.69983866547254        3.99478783740257        2.35261412448399     
   3.98194775315117        6.27170908526885        1.73518725886732     
   1.81391118692282        2.41766604527289        3.97809116483100     
   1.63504609547905       5.752169975707477E-002   5.59044934159404     
  2.980197301824989E-002   2.32069174994663        6.22867783969281     
   6.35846076155073        1.77090393178903        3.98332121529947     
   6.23699383160128       2.632759887871588E-002   6.31514136712996     
   3.96438902456655        1.68245183989880        5.60870980907829     
   2.41285698247610        5.74605063048982        3.98193987753001     
   2.31898774576782        3.88371851716066        6.30311486296447     
  9.436411255126942E-002   5.65584125800710        5.60892940969798     
   5.67525155010607        6.28590176089143        4.00042976035077     
   5.62615064915768        3.99640345927611        5.63563993938868     
   3.95088604241812        6.28128001512914        6.33868520741987     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.326397058328     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.449771998797937E-002  0.172228990999579       0.184223744900343     
 -5.255699711738257E-002  0.398743691489045      -0.205964204632207     
  0.272945254198039      -0.160389784358628       0.201791228362648     
  0.325235145958839      -0.176511433220691      -0.257476996317130     
 -0.281540599493820       0.156977997383482      -0.158570938668629     
 -0.341899911651465       0.294702948593154       9.801792915262118E-002
  0.176927356551383       0.137691656377265      -8.376622139933278E-002
 -0.230697962338301      -1.627190102738117E-002  0.191716313141834     
  0.215533030039699      -0.371818875659764      -0.214363084662282     
  3.186008220747848E-002  0.147854589350482      -5.224850935416225E-002
 -0.566734043992905      -1.790774022030026E-002  0.275312070785620     
  0.518852017478087      -0.135506119532831       0.350531924713291     
  0.288410267063387      -4.795060314839700E-002 -0.171299659537973     
  0.323396757088398      -3.264155070823335E-002  3.928805585042428E-002
  0.559030747895918       5.004040404506080E-004 -0.204056308686586     
  0.284894663010402      -0.220869505558589      -9.537421340314961E-002
 -0.148575611655228      -0.248153889080660      -4.195102961230461E-002
  0.172804411495594      -8.921984902947830E-002 -9.451016089360616E-002
 -0.431644003895474       0.280973575440236      -0.706317734254215     
  0.271328255591461      -4.138107787765388E-002  0.218834031924759     
 -1.599744638753409E-002  0.122397575267317      -0.194754759586685     
 -0.309599750995515      -3.361866545424150E-002  0.333136570152006     
 -0.100331785807806       0.265555728790401      -6.810441455899038E-002
  0.188325315715859       0.156381874318576      -0.118569270371153     
 -6.431770850147170E-002 -0.111213777442033       0.214171681395137     
 -0.269891822186437       6.925111987618426E-002  8.762416878053525E-002
  0.114454729229462      -0.373717757562257      -0.166418010818014     
  0.162990968584331      -0.149407076503292      -0.249888046849036     
 -0.155784861494078       4.014083675285977E-002  0.462852249573626     
  0.136078479512973       0.308138926525896       0.221302811902826     
 -0.191314100476621      -0.100723332123265       2.893600612138726E-002
 -0.295986393521126       2.484411977618960E-002  3.508892522069743E-002
 -8.834951921215888E-002 -0.239754227970687      -5.935389231076273E-002
 -0.177626320349637      -2.623463598469282E-002  9.669881394471312E-002
  1.908393243121792E-002 -6.325000241629089E-002  0.359014449349028     
 -3.481338003281840E-002  5.155170309560164E-002 -6.172210100280901E-002
 -0.255682701059912       2.371272594570269E-002 -6.030398042984617E-003
  0.219737073183935       0.281764112669642      -0.310293566286605     
  0.222036928749304      -0.153511604735900       0.304807297927741     
 -0.555826559685900      -0.128185050955360      -0.163419276848489     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.92416965526507       -5.58883459843157       -3.91465306162429     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.80832372069521        4.63125961995748       -3.61818894913283     
**************************************************
     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
--------------------------------------------------
  1.808022486813413E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90775684736263      -1.315142309308776E-003  6.896020132434677E-002
  3.500826124603864E-002   7.96049626963611      -2.066632198081325E-002
 -2.739790107572539E-002 -2.994621292338406E-002   7.87851648494846     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.147599012626218       0.144351211662588       1.165114064851069E-003
   4.14847496883141       0.106031678782413       9.779155571918707E-002
  0.196317040777107        4.10948829867908       1.195160732127865E-002
   7.79590594790350        7.80766959952604        4.01999531884539     
   4.12288994140501        4.11169484224509       7.106617834784450E-002
   3.83311603007752        7.81330525103769        3.95079170696504     
   7.76104034094718        3.86940266965825        4.01212695433161     
   3.88631937186967        3.83122331521214        3.96647637350739     
   2.00247553843816        2.01563169979944        2.03490107977946     
   5.97036467674619        1.98500785038568        2.04484918638167     
   2.03552665673699        5.98102961142648        1.98393892977164     
   5.95190442198392        5.98992887607309        2.01076006079008     
   1.98214151256101        1.98430855290576        5.93702142804707     
   5.91924921392959        1.99940750491390        5.96686830467642     
   1.98714594169959        5.95271829865831        5.94482861707670     
   5.92781608602082        5.97565970139633        5.98589202904493     
   2.22680141942255        1.59900673808262        7.86294134439968     
   1.71730496417373       5.083025322552492E-002   2.33082603549948     
  0.101236618743699        2.24531132543177        1.78181659873440     
   5.58594460492905        2.24639733757385       7.102060357224754E-002
   6.20644013111714       2.824934459235764E-002   1.74207189674956     
   3.97855824057969        1.71542196603851        2.27478593519637     
   1.61550487141544        6.14500169595847        7.86888805951897     
   2.24976017276052        3.96789086182766        1.68960611604901     
  3.848426709016790E-002   5.74728043188561        2.24724927086717     
   6.25951647295561        5.61898405107921       8.780497670191861E-002
   5.69117662587079        3.98670771519635        2.34288523874243     
   3.99005381343887        6.27054623747132        1.72856016560538     
   1.80214060349008        2.41038441203891        3.98146959661989     
   1.63331813082349       6.326660266173727E-002   5.57308468931397     
  1.932705984784930E-002   2.31714059389365        6.21855410539440     
   6.36388603585999        1.76831775407259        3.99275922356688     
   6.25013424514142       2.214810453518331E-002   6.31290424896053     
   3.97394971608318        1.68573707026160        5.61266631301452     
   2.41914396476363        5.76195617967650        3.98396554094606     
   2.30957132748072        3.87340587197703        6.29184315846605     
  8.369671762188291E-002   5.65822679527007        5.60565307663078     
   5.68446233171494        6.28003429200189        4.00922793577825     
   5.63823799241287        3.98413577876716        5.61995678870462     
   3.95167755560657        6.28742617765191        6.32498209587123     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.337361946717     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.133497328229824       0.161039870008578       0.221342117133601     
 -8.020789455247250E-002  0.433427723220214      -0.211817630861518     
  0.286886197703216      -0.182751420644667       0.211867913245787     
  0.357497412695851      -0.185502429005082      -0.254417449951160     
 -0.301627818061467       8.753554632759386E-002 -0.122901399744384     
 -0.320830398370536       0.306953955429686       0.147803433132569     
  0.107502094959620       0.124901724973417      -8.369266649803497E-002
 -0.211482106138164      -3.198661262731129E-002  0.160335265553854     
  0.242032191356802      -0.390160824670680      -0.365718282926884     
  5.797268195127948E-002  0.212210835637130      -0.124944357844369     
 -0.544603689921145       9.009830256455773E-002  0.197690087289581     
  0.507725454454261      -0.155799115716989       0.386687703381381     
  0.234181088179131      -2.041550378731526E-002 -0.167176939021774     
  0.252638347721263      -7.420191190529166E-002 -6.974318332413170E-003
  0.491618209556973       2.696654184433023E-002 -0.244365490065189     
  0.337364856474796      -0.157214508784073      -9.402603026969536E-002
 -0.136468925446917      -0.232759406748851      -8.842140842021502E-002
  0.135226617454971      -0.196525111616223      -6.155094026340784E-002
 -0.490726569222384       0.253260432130958      -0.633726021208579     
  0.214781080223034       5.000558431972792E-002  8.077695618092658E-003
 -1.403785218079459E-002  0.216054385802924      -5.867349110516475E-002
 -0.409270231348303       1.262328076817970E-002  0.322764146154568     
 -8.141472533770798E-002  0.272465639874610      -0.125807303956979     
  0.289048400270847       8.210517898463973E-002 -9.389630495358864E-002
 -0.109401115119160      -0.104011130236387       0.302222336904746     
 -0.346863013501546       2.995899627142527E-002 -0.194222752403318     
  0.126846335991125      -0.501721820765328      -0.132065957195054     
  0.170680895656399      -0.155270227021995      -0.213011952546305     
 -6.542571396231958E-002  9.041868518098888E-002  0.655132016894485     
  0.156224028117023       0.276148500376319       0.249259478295230     
 -0.130306656607575      -0.101523565536194       4.412052747152639E-002
 -0.278240099702846       3.127208759530093E-003  0.217896976053418     
 -0.151518812016159      -0.229894165495791      -9.414890165811199E-002
 -0.147673426611063      -4.651814505762270E-002  2.629083992179997E-002
 -1.599986417412980E-002 -0.164177071222246       0.371674026936586     
  3.680721191912339E-002  0.123152597534290      -3.985467575302890E-002
 -0.124323255263525       2.678804790022487E-002 -3.097672245805583E-002
  0.175117219858765       0.322058942991020      -0.296642281840372     
  0.169894966030566      -8.319268242067267E-002  0.368422299359386     
 -0.509818318099908      -0.200522296534400      -0.118110658149864     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.69949559659161       -5.39147354099546       -4.03323394944136     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.737049623211314        5.29389027830857       -2.96406226914002     
**************************************************
     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
--------------------------------------------------
  1.808022486813413E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92833770349635      -1.680502660368042E-002  6.424644619152900E-002
  3.514119731924866E-002   7.97595935923139      -3.946862825533910E-002
 -2.731564377815280E-002 -2.985630477518623E-002   7.85486264834671     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.106839138449173       0.114041957449830        7.84695237127426     
   4.17157759470874       0.105526589497835       9.159147352714991E-002
  0.197749072756294        4.12167674613774       3.272927245585440E-003
   7.80994755838940        7.81275306685847        3.99265631007896     
   4.12869899688973        4.12685109686589       5.085027037664131E-002
   3.83310436526189        7.82284923596469        3.90417543034528     
   7.79537314165485        3.87282542657353        3.98080604875859     
   3.89143747403497        3.82744072840605        3.95505517144015     
   2.00804756247509        2.00753059113783        2.03268323283437     
   5.98012922950046        1.97623391903144        2.03496990556317     
   2.02435288797904        5.98007350136798        1.98059676006509     
   5.98845161823483        5.99119980821855        1.99919947011155     
   1.99798677025927        1.96407769815497        5.90421358105280     
   5.97619032320619        1.98518268678441        5.95738417894311     
   1.99602583195166        5.96041294249996        5.91537758112206     
   5.94646864171372        5.94126249252642        5.95581013663148     
   2.19707595548636        1.57451049233976        7.79183174871219     
   1.72922824445176       8.035826005737359E-002   2.30103335344196     
  5.773959193512623E-002   2.30876754971148        1.68002096251443     
   5.59186048176945        2.19734557350810        7.86526371551270     
   6.23598747920127       4.253200092484186E-002   1.67319313379358     
   3.96716772221831        1.66910569962994        2.32276533400410     
   1.61150301303554        6.16437516738044        7.82418605814647     
   2.26636724128395        3.96109725337931        1.67481679082464     
  3.643648683265854E-002   5.74279689378135        2.21921280194435     
   6.23467961038523        5.63032264527488       3.633307455216504E-002
   5.67177192643688        3.93633317465936        2.28294877280899     
   4.01658491265578        6.26571628148020        1.68253319575810     
   1.76253235868291        2.39488477239770        4.01454742868659     
   1.64621492508599       0.105174064880758        5.53578310622316     
   7.90567421327072        2.28125261733178        6.24420424083713     
   6.35818787245085        1.75338952725360        4.03966976146610     
   6.28350644030829      -4.921789476366262E-004   6.29050980310485     
   3.99138849896054        1.68103688676834        5.61778214614233     
   2.43704518649052        5.78947864684393        4.01478378816695     
   2.29685201263843        3.86733550322367        6.24425447999462     
  2.544841698412855E-002   5.67122956383256        5.58707835104012     
   5.74507818619636        6.30198484525866        4.00934818983908     
   5.68608546735825        3.92185213706256        5.59426983218465     
   3.94163076387849        6.27887030165221        6.26240505327122     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.487939203762     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.397075634986827       0.289475259150513       0.218605622009352     
 -0.248837814906282       0.331071997150038      -0.325117365290772     
  0.205370787523644      -0.237198272904164       2.248708279035250E-002
  0.410154795313851      -5.579350861014933E-002 -0.107386989651742     
 -0.276986961318237      -2.335467111211679E-002 -0.114019463565810     
 -0.171087965207878       0.279970281263601       0.427845044691296     
 -2.711592859330285E-002 -0.114093033357935       5.155657134502058E-002
 -0.204144555310016      -0.195930821540768       0.189656924503714     
 -0.197208976672397      -0.176295899973255      -0.599862237049313     
  7.726948345748925E-003  0.204601243743160      -0.263492934858516     
 -0.112133139997814       0.251812721049545      -4.083512972859731E-002
  6.394767543640549E-002 -0.188852350732813       8.486179708412171E-002
 -2.666903567485671E-002  0.336366094631146       9.091759855216761E-002
 -0.290945848594221      -0.287525782965242      -0.121272155355157     
  0.112989979244666       7.630561961386716E-002 -2.088553613601959E-002
  0.164640598903709       0.207841691343152      -0.163294780247074     
  0.147050623078918      -0.205359602652736      -6.092113173161016E-002
 -0.106710700861376      -0.346715162092290       0.119503420012149     
 -0.142437874870751       1.512231417432845E-002 -3.433048282917655E-003
 -0.117753046928625       0.189520232767881      -0.448043724068449     
 -6.997557009354109E-002  0.207393559229897       0.376120428322687     
  6.859489196087032E-002  0.209692646241412      -4.384788595432937E-002
 -3.693067751120878E-002  0.141309043659242      -0.281215416943224     
  0.306042718787497      -0.163132208719585       8.132717197058720E-002
 -0.180091158398640      -6.627022265811389E-002  0.334153529475175     
 -0.146749542025339      -0.159244190069315      -0.337708661119169     
  0.115591254079236      -0.264539833261069       0.141993187801729     
  5.675505627938614E-002 -0.123927769568209       9.322506290072771E-002
  5.943589301320850E-002  0.285316695627438       0.335253268933110     
  4.518996037196211E-002 -0.358267453234540       0.123622161572394     
  0.304708426024226       3.520823721676417E-002  0.174212877615423     
 -6.775101774241421E-002 -7.239797401101453E-002  0.372260485925198     
 -0.342615915600352       0.264597938403906      -0.190176636930738     
  2.502514813613545E-002 -5.802131578927427E-002 -0.112444736001510     
 -0.156786015919591      -0.323086608294649      -0.163498429166784     
  9.629167498970288E-002  0.135742316470643       0.110519119668589     
  0.309249261572822       7.243521280800007E-002 -0.118515852224749     
 -6.617248005992740E-002  0.120047057642573      -9.816422124373816E-002
 -5.304562476292160E-002 -1.624591822011817E-002  0.208998609894245     
  0.163136509936306      -0.226781841380910       5.122777432654466E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.09818662819846       -6.04490369727499        3.31471321862055     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.14565202762861        8.17928290761687       0.663510253167345     
**************************************************
     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
--------------------------------------------------
  1.808022486813413E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93450933151480      -1.949257857508655E-002  6.163573659508902E-002
  3.517547098649070E-002   7.98073444985268      -4.331648886977674E-002
 -2.729515092915624E-002 -2.983390586156744E-002   7.84896974260217     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.103802678187816       0.114781038362429        7.83990175787939     
   4.17828182319369       0.107594817573334       8.705982697523797E-002
  0.199070352334940        4.12513416681116       1.649528367292528E-003
   7.81617969707299        7.81473458197712        3.98487650203499     
   4.13038106021112        4.13178002435647       4.528025946963563E-002
   3.83194195690788        7.82886699913161        3.89326084050323     
   7.80421837512464        3.87506750689440        3.97222530216169     
   3.89336066992155        3.82659196816579        3.95311815353786     
   2.01027706543962        2.00453641732195        2.02689732955771     
   5.98360090182764        1.97671511958557        2.03062494231390     
   2.01991916550763        5.98299523738721        1.97958833378671     
   6.00061598113768        5.98985321507313        1.99807592989867     
   2.00272279022499        1.96066353266203        5.89520522188551     
   5.99105607958451        1.97896600968262        5.95355423611603     
   1.99967033055200        5.96344572776833        5.90783628938587     
   5.95361181775906        5.93390051968746        5.94535669342484     
   2.18629557991615        1.56568885931793        7.78329443846021     
   1.72778364430396       7.931181815409129E-002   2.29906091618062     
  3.691965686999799E-002   2.32870991042117        1.65005394253775     
   5.59770740224757        2.19765914925018        7.84000032111134     
   6.24543021139616       4.823934370693246E-002   1.66548448553209     
   3.96255508772239        1.66239220645883        2.33968382355801     
   1.60707041837423        6.17469444181297        7.80733943987577     
   2.28262614374329        3.95142023028380        1.67175863768590     
  3.513692629184154E-002   5.73684096742206        2.22764409932607     
   6.19047113925643        5.59997408572451        7.86189343218912     
   5.66644268514927        3.91892678203827        2.26691277701578     
   4.02230674417616        6.26313407000919        1.67068369393276     
   1.75238627315240        2.39796128756559        4.02804709672754     
   1.65260439570506       0.114435942842835        5.53192880669525     
   7.90615193352883        2.27230443784853        6.23606680134852     
   6.35341601843446        1.74771099339542        4.05423451326589     
   6.28707323641073      -2.522123131770748E-003   6.27858978267650     
   3.99423908295553        1.67709915574857        5.61509247997739     
   2.43671126794601        5.78526198998919        4.02212633202635     
   2.29798332566116        3.86967478602814        6.23303592371946     
  1.359320506331213E-002   5.67837803883683        5.57898172721958     
   5.76261878923204        6.31611824059509        3.99971769169499     
   5.69783691105950        3.90412556607551        5.59732440527736     
   3.94396227166963        6.26991686584476        6.24628367635607     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.500091084767     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.405756693147576       0.372825881713877       0.158109098437902     
 -0.253083735866478       0.272925490537761      -0.356911528535639     
  0.152262795525124      -0.282846243347104      -6.915641825759769E-002
  0.363008306350609       5.187275563917211E-003 -2.988364617836982E-002
 -0.224143628590816      -4.006004341948999E-002 -0.131980896891795     
 -0.106675399229147       0.255719018914912       0.491821776486151     
 -5.910238613775754E-002 -0.205908390165439       0.136168983951272     
 -0.191476229254537      -0.269408845447389       0.213958723036354     
 -0.303442525329621      -0.120396605953223      -0.560771757266899     
 -3.701593883556277E-002  0.163598845909628      -0.267862434915223     
  3.291065495854610E-002  0.195949144860635      -8.633619157529163E-002
 -0.105592286618560      -0.180808137474031      -5.192425833435581E-002
 -6.961109976754627E-002  0.429074958497084       0.244594782920470     
 -0.446230756534250      -0.284411014820640      -0.141729774925170     
  4.337973097447602E-002  6.577107901948280E-002  8.060481855389812E-003
  8.480831664357014E-002  0.299715886309760      -0.246756724581650     
  0.225997371758945      -0.198106545806999      -6.679129362909920E-002
 -0.145156280562973      -0.299702426945036       0.132774888735506     
 -1.189257363615447E-002 -6.782568176773014E-002  0.174838897439153     
 -0.190403610081947       0.140479518680663      -0.294019498784487     
 -8.309147954430825E-002  0.165442341416204       0.399039727520565     
  0.250859753040671       0.215400564562305      -0.153814859185401     
 -2.272959328885614E-002  7.563843059835310E-002 -0.239145371818900     
  0.202277527464133      -0.103671749171259       0.124201584520645     
 -0.206759014836332      -5.330925298909599E-002  0.223762897788430     
  2.833924729037698E-003 -0.163049643778251      -0.147847480571825     
  0.125494760961905      -0.105964773321166       0.214945282798516     
  6.998416488428721E-002 -7.460298982272394E-002  0.154346839984628     
  7.311299314059803E-002  0.284217921714115       6.778890724903636E-002
  1.644301385928322E-002 -0.555396850776140       5.979584976718520E-002
  0.388344922286062       7.749204957902428E-002  0.218822179573270     
  2.380765907269715E-002 -8.556525683776703E-002  0.139479421161920     
 -0.326235961203841       0.314656263783073      -0.131375494621916     
  3.178644003043880E-002 -6.682682374432115E-002 -0.121403289525860     
 -0.172385681642776      -0.290924273670046      -0.272138657728187     
  6.855751894772490E-002  0.127667523054197       0.160756494965349     
  0.335714092833931       6.784105164863627E-002 -0.114155066741266     
 -0.138953085949528       1.431653327415243E-002  1.013497228947265E-002
 -9.383695339758603E-002  7.188776161494803E-002  7.529080003179051E-002
  0.300864768503486      -0.173706476725364       8.553394467618496E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.1064829147718       -5.85725745870202        5.56981140151808     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.16346685175832        8.62171898908183        1.29483797357699     
**************************************************
     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
--------------------------------------------------
  1.808022486813413E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94079091687611      -2.214334582601202E-002  5.888227614881014E-002
  3.520789743980909E-002   7.98572308468390      -4.635980789872102E-002
 -2.727718959741697E-002 -2.981427392467880E-002   7.84380479774766     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.101222068102152       0.115943876970789        7.83371571689215     
   4.18472603096207       0.110116391489724       8.161372019564293E-002
  0.200974991663573        4.12876058279680       2.186524685102853E-004
   7.82366555559111        7.81749991077598        3.97807510041863     
   4.13178737043647        4.13617126848559       4.012166082869521E-002
   3.83072261395600        7.83480038680430        3.88406890217751     
   7.81292693128272        3.87710328035940        3.96415292010939     
   3.89550636222462        3.82573795385605        3.95238663686359     
   2.01238569461599        2.00117074208124        2.01962557186456     
   5.98721013699047        1.97660452084119        2.02571133162847     
   2.01631181130643        5.98668889294838        1.97845806400357     
   6.01242032268305        5.98781368296942        1.99673359359517     
   2.00683081750077        1.95850471868617        5.88788363627780     
   6.00424328631018        1.97089509004676        5.94889571331068     
   2.00289732022776        5.96775227081870        5.89989945246711     
   5.96151865988956        5.92783018375957        5.93442867655185     
   2.17586968945964        1.55265637193125        7.77748272361548     
   1.72429691075997       7.551288107213062E-002   2.30165199121840     
  1.567020361106235E-002   2.34738900783094        1.62339483832667     
   5.60014986328212        2.19889320378131        7.81616312199144     
   6.25444230379097       5.507051083633414E-002   1.66254077217539     
   3.96101342964175        1.66015037542508        2.35432413668464     
   1.60193526332175        6.18556725661400        7.78970356162433     
   2.30177952391857        3.93975829672828        1.67190934602951     
  3.384310586222373E-002   5.73107867746625        2.24135233965799     
   6.17428970964086        5.59735796273907        7.83381357407667     
   5.66121648886364        3.90204603684603        2.25347001519072     
   4.02756919672098        6.26064564975649        1.66255602186055     
   1.74396904736372        2.40609830389699        4.04089881131457     
   1.65948873592885       0.118074952026776        5.52935207334979     
   7.91215599641978        2.26270714635930        6.23254596094331     
   6.35005411626946        1.74017642125605        4.06743724274734     
   6.28822648026144       1.214424912926608E-004   6.26503250628080     
   3.99894427718288        1.67414430900491        5.61033091098709     
   2.43272981081711        5.77576170837616        4.02664154473680     
   2.29891110532520        3.87259718656355        6.22446729066872     
  8.151189451532455E-003   5.68616659109732        5.56957456220075     
   5.77874157594617        6.33092794507173        3.98940463377513     
   5.70692094256698        3.88833365304964        5.60184766754915     
   3.95257181794814        6.25803592725179        6.23153946972452     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.485485814563     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.387752609938236       0.429128812011559       0.100129956217280     
 -0.247924358910109       0.182667205101399      -0.379329873306407     
  9.200267475609407E-002 -0.292727922366594      -0.169213977339848     
  0.303507690182673       2.684968957859300E-002  1.706025447862070E-002
 -0.158491408762732      -4.757213520030490E-002 -0.148562707495491     
 -3.180716893418941E-002  0.198070321598155       0.536898223162414     
 -9.534856024196624E-002 -0.257594477094805       0.212586041716683     
 -0.171227058811701      -0.314431742359388       0.219131884549595     
 -0.363337081776778      -7.490889460676731E-002 -0.480085419842709     
 -8.526198367303975E-002  0.146069064522151      -0.255351140470573     
  0.153018862250319       0.124920951766431      -0.120260568565166     
 -0.263536572320825      -0.164967299079401      -0.160037243294234     
 -9.988809337784546E-002  0.481449066896222       0.383032982553158     
 -0.560511383577725      -0.223441189144315      -0.141517382221319     
  1.651581396576361E-002  3.782649292580164E-002  2.212166128250524E-002
  1.686555435004623E-002  0.369492987035943      -0.343810245139291     
  0.303613349773203      -0.168812702347958      -6.612296795131654E-002
 -0.157260218358017      -0.223740126742070       0.123798285412212     
  0.146868950970819      -0.152867165263188       0.336261678959496     
 -0.245923008299599       7.843610309606973E-002 -0.112364545647411     
 -8.714547586929013E-002  0.101915978990179       0.381342363321908     
  0.344522420863296       0.187431178486675      -0.249204349287049     
  2.903880118556375E-003  1.115599845549753E-002 -0.153365336621119     
  7.448615633424069E-002 -2.059422780945402E-002  0.132146321852001     
 -0.209215400128796      -4.216886699621557E-002  8.266512540470498E-002
  0.170554815368642      -0.147875364381428       6.420463187428667E-002
  0.144622705797796       4.974903582135630E-002  0.276669840057561     
  6.944818945973558E-002 -9.794928505679085E-003  0.184592037542972     
  9.258062678178651E-002  0.236407863079510      -0.196218566423932     
  1.338954081786283E-002 -0.684057715551642      -7.686989040807569E-005
  0.412666842449100       0.107232517650227       0.243541710824711     
  0.115928179925115      -8.120233089815992E-002 -0.112730420464084     
 -0.287559676115895       0.281795137940533      -4.439735349547544E-002
 -9.062037420033480E-003 -8.138735723028558E-002 -0.120328003075904     
 -0.159183749284576      -0.228380455857487      -0.347163511957475     
  4.145122184232058E-002  0.116932616837443       0.219897364637364     
  0.325217602053253       5.811382700387521E-002 -9.941684051134375E-002
 -0.210465521853432      -8.473422722458707E-002  0.113080186946194     
 -9.524485756982481E-002  0.164840623025684      -5.870448488939090E-002
  0.317208137649196      -9.562912357122731E-002  0.112670238927599     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.0704248728353       -6.18988668749596        7.76169024928638     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.89096145488972        8.85658536458806        1.72211604758658     
**************************************************
     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
--------------------------------------------------
  1.808022486813413E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94660642205630      -2.535137756685117E-002  5.638236806962828E-002
  3.524042841714666E-002   7.99093075372706      -4.915556868834360E-002
 -2.725827200972925E-002 -2.979359678933226E-002   7.83836487276775     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.885912156836180E-002  0.117991228661463        7.82675723345292     
   4.19034733790865       0.112614891628719       7.520577204808961E-002
  0.203339391667651        4.13204932076807      -1.704425207901202E-003
   7.83076657642835        7.81992791156644        3.97109653666227     
   4.13264653014374        4.14044517350511       3.513559079317680E-002
   3.82954051619268        7.84057694134218        3.87587712800301     
   7.82082190895819        3.87789530618906        3.95630976683518     
   3.89744399601469        3.82434808436850        3.95228540345880     
   2.01278689329206        1.99731014565600        2.01060444368458     
   5.99043505012875        1.97641394926646        2.02032730198684     
   2.01427533159974        5.99043531024037        1.97729108048672     
   6.02291517811959        5.98472568680460        1.99376310185158     
   2.01027939125325        1.95829177072418        5.88191567283925     
   6.01497286948845        1.96169104884379        5.94311278437926     
   2.00554731982075        5.97289251999427        5.89151360069334     
   5.96958823352939        5.92381355000026        5.92164852800621     
   2.16769081628776        1.53909380069491        7.77351909686460     
   1.71725836723533       6.996224278031551E-002   2.30670438584317     
   7.94409353179264        2.33788370410745        1.65732623495072     
   5.60003546290382        2.20037197137878        7.79488734628389     
   6.26287405349537       6.334000752711760E-002   1.66611049361247     
   3.96367931373699        1.66008946927459        2.36568584001495     
   1.59507281391891        6.19565908490265        7.77062631429953     
   2.32046780578826        3.92790701731105        1.67451088778643     
  3.269442276064167E-002   5.72420672040184        2.25605788195766     
   6.16185733707267        5.59287344516660        7.80780053553668     
   5.65729089952570        3.88661953009662        2.24435970671304     
   4.03147236644060        6.25961943302301        1.65756428990371     
   1.73974910194740        2.41707418862169        4.04812240599189     
   1.66657477964402       0.114157160527276        5.52694350152325     
   7.92236702335586        2.25249750424119        6.23200003481360     
   6.34977394368812        1.73111936119049        4.07659131254897     
   6.28527694833259       6.894508008390161E-003   6.24928063570298     
   4.00496309524325        1.67155864694778        5.60474701015699     
   2.42463862384143        5.76237587805854        4.02648780557304     
   2.30041323136308        3.87388654227473        6.21791051475961     
  7.354987122532711E-003   5.69488236858571        5.55986649086865     
   5.79251478833010        6.34532419008567        3.97885340953422     
   5.71469089006364        3.87503045076748        5.60638397219009     
   3.96756987834402        6.24304097470328        6.21787499744265     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.459020949958     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.348590428607048       0.470949688801482       6.215093454161098E-002
 -0.226592919856759       0.107805078437826      -0.375461284717125     
  2.826296628185787E-002 -0.293736958967339      -0.242539565280845     
  0.242001617710859       3.376187459725408E-002  3.795835041262052E-002
 -8.134663962804241E-002 -6.336977875680384E-002 -0.148475586583834     
  3.983514952853951E-002  0.149805425198938       0.545153776285802     
 -0.120607088092865      -0.294982744585134       0.268341041991015     
 -0.153050671663348      -0.350054245987730       0.199277014299482     
 -0.356746459471047      -3.782699561021820E-002 -0.374966946010121     
 -0.128528842140043       0.138210566123704      -0.225458454622454     
  0.223830536290341       5.428626290589850E-002 -0.147060212339340     
 -0.388614168423526      -0.135269914624539      -0.222947941636101     
 -0.122502896243047       0.451999397284313       0.462444558227497     
 -0.633439876024775      -0.105605019583427      -0.135196540233562     
  1.855895131587401E-002 -1.813026614112413E-003  6.403591170984113E-005
 -2.732907361785213E-002  0.403555152321009      -0.408519272935023     
  0.370434850634115      -0.140466824555842      -9.296606429607257E-002
 -0.137053052943618      -0.121966212656089       8.956986955923116E-002
  0.271377489076042      -0.217947033113790       0.450922021783470     
 -0.283861075240541       1.258052832918848E-002  4.366490574054178E-002
 -7.891749193110009E-002  1.710755944904388E-002  0.308473908179401     
  0.361874542528065       0.127107976292077      -0.316863269045381     
  4.855091891278038E-002 -4.211149394101972E-002 -5.808056094319849E-002
 -4.222435231555300E-002  5.062193648877581E-002  0.104676322333243     
 -0.200652057862765      -2.343825359797096E-002 -6.454825064870687E-002
  0.320700145267292      -0.107366256910821       0.230557205256066     
  0.160727499969577       0.183952518602278       0.313434656142371     
  7.186938149266611E-002  4.892976021787501E-002  0.185344210985666     
  0.105743539581658       0.156804238449328      -0.348006570538885     
  3.884722986861226E-002 -0.703294499110613      -3.692100083214492E-002
  0.378206539331533       0.115722872163606       0.243487559967840     
  0.194205734443184      -5.490688676585757E-002 -0.312736710410199     
 -0.225046027519437       0.190586110355022       6.967406951678505E-002
 -7.186789505984309E-002 -9.719217354437737E-002 -0.113691566793980     
 -0.118775910014023      -0.149334118537078      -0.339261347529051     
  1.255042581736322E-002  0.134063083847670       0.271036356690526     
  0.256121307447456       4.731286252458461E-002 -8.069787792201780E-002
 -0.272555261287013      -0.170229902226727       0.223063786791528     
 -7.192268959125983E-002  0.226705446893047      -0.181745187458505     
  0.246923992036879      -1.306792650415450E-002  0.121923647357127     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.6793314941635       -6.56092817454538        10.0556879960151     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.45132960788144        9.13778352147385        2.08859016633323     
**************************************************
     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
--------------------------------------------------
  1.816580999491908E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95524500741469      -3.120289438942763E-002  5.287904177789231E-002
  3.529507581036117E-002   8.00000454233020      -5.343908809847023E-002
 -2.722875552059598E-002 -2.976133493591368E-002   7.82987713695306     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.638438954036520E-002  0.123310082783035        7.81540001353939     
   4.19800893154266       0.116401971737307       6.400620936061713E-002
  0.207381010053676        4.13674961861634      -4.772472884445191E-003
   7.84151229431746        7.82354402403300        3.96196589339111     
   4.13324699995918        4.14729234472687       2.736839194427041E-002
   3.82786745892947        7.84981777688817        3.86682579046794     
   7.83155634701399        3.87722635258587        3.94522256981237     
   3.89979728343141        3.82099436802472        3.95277998154812     
   2.01069733160809        1.99238898469473        1.99311886285593     
   5.99376835485109        1.97618855031884        2.01071549319080     
   2.01342841777139        5.99711194367156        1.97333854818002     
   6.03626376544295        5.97795045563974        1.98673305585995     
   2.01396577258526        1.96077904460505        5.87742043681408     
   6.02676628040506        1.94559024525651        5.93207872091376     
   2.00700370850726        5.98220278276923        5.87719360169451     
   5.98240308777364        5.92165078020405        5.89881045000030     
   2.16208482636915        1.51550625201753        7.76852957446806     
   1.70005378302892       6.086151191771273E-002   2.31598521407549     
   7.93051248776208        2.35215493210446        1.63116356667344     
   5.59277024774372        2.20028729906229        7.76653406937172     
   6.27398902529488       7.826442510823851E-002   1.68060367276474     
   3.98007052392680        1.66158239926102        2.37442654290824     
   1.58515865706856        6.21042666384371        7.74039729097724     
   2.34612093147793        3.90876526336314        1.68176858949451     
  3.166975984608807E-002   5.71060710537468        2.27513581397543     
   6.15788913685461        5.58278720904963        7.77840494259421     
   5.65590923284630        3.86137607590812        2.24036575486576     
   4.03318506421384        6.26203622660045        1.65682741059877     
   1.73766388207598        2.43889795576908        4.04348697089145     
   1.67967548091686       9.154784098689853E-002   5.52389817274859     
 -1.040568442560259E-002   2.26747014841240        6.18479219238882     
   6.35825719822139        1.71691030443598        4.07742683825579     
   6.27523508512587       2.515353877199460E-002   6.22595524138842     
   4.01363946586749        1.66646617459360        5.59700687658745     
   2.40920097726936        5.73463649396852        4.01450809400589     
   2.30136740959296        3.87404429023176        6.21453613292640     
  1.339178772697554E-002   5.70905059062494        5.54103198628703     
   5.80334886545803        6.36148768341884        3.96805593570342     
   5.72446232439336        3.86210549634823        5.60763479281483     
   4.00373726551687        6.21723430868714        6.20060446623099     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.432100678641     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.242354576700640       0.481543417813833       6.794277182479523E-002
 -0.168120546067810       5.060535852701985E-003 -0.320878548355525     
 -7.384809332196408E-002 -0.265300045673618      -0.295136602606316     
  0.138594957607644       2.226816122164587E-002  4.348355699678055E-003
  6.332522451869071E-002 -8.368014549527694E-002 -0.118021332882298     
  0.138613178562910       8.099209129063335E-002  0.476942785180399     
 -0.156655664072403      -0.340999686147105       0.301745307362139     
 -0.110816276707156      -0.370823151964479       0.127465998336225     
 -0.253196108205859      -1.383123107412802E-002 -0.156163583790119     
 -0.155171002669793       0.113051732029885      -0.147161894527222     
  0.260612177283381      -4.726336627186790E-002 -0.166799374341725     
 -0.512894310833879      -6.707037210893235E-002 -0.227388159782837     
 -0.156096652481356       0.292237969559266       0.377055317790673     
 -0.669839184994428       0.213539282743914      -0.161471942576514     
  0.101064411908506      -8.658947465041832E-002 -0.115586919301270     
 -3.864261987342209E-002  0.361387802250796      -0.375712225200815     
  0.432735138598467      -7.924697441260820E-002 -0.126877711610419     
 -5.641631772472638E-002  4.385696102230018E-002  8.733884865328655E-003
  0.405506711331553      -0.287587115659227       0.509625441369157     
 -0.291923760472559      -6.119206851132067E-002  0.228585095929273     
 -3.376212551256270E-002 -0.181649518945842       0.117287647887375     
  0.221571159110659      -1.010425572723238E-002 -0.369180388501425     
  0.130590645709399      -0.103993281947582       0.136431348647247     
 -0.182691514684312       0.164406870219800      -1.788089624397977E-002
 -0.178116831870814       4.533366158036320E-002 -0.278864657905822     
  0.473483066698439      -1.190601578390393E-002  0.395500333497483     
  0.157968343773555       0.435684868213492       0.313729182564080     
  9.856664676746611E-002  0.104524144189540       0.129040419862845     
  0.153378410657975      -5.378513600143231E-002 -0.297790765235916     
  0.106428732891074      -0.505405692640469      -6.099510251500321E-002
  0.239125744034165       7.982379993526408E-002  0.192582754491407     
  0.268272174939892      -1.374800559983179E-003 -0.410939268524384     
 -9.397450847138523E-002 -7.405079171651566E-002  0.245689369095992     
 -0.174420866283123      -0.108499861904535      -0.114597880582133     
 -3.909655204599272E-002  1.074442482134221E-002 -0.190994011376280     
 -2.629241628840718E-002  0.179450879135841       0.314974965023930     
  4.997174447448635E-002  5.237036310078774E-002 -2.807032018751859E-002
 -0.306047972782779      -0.241639253289583       0.245208094001025     
 -1.040769625077042E-003  0.209478182855099      -0.302491457646608     
 -1.619273220517351E-002  0.107122786532459       0.106048425245945     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.9557334072342       -7.06407837774801        11.6619595196489     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.91827360685355        9.43701332006867        2.47352913812441     
**************************************************
     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
--------------------------------------------------
  1.816580999491908E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95930542015888      -3.500751623210333E-002  5.110387094535510E-002
  3.533044998451566E-002   8.00626127177641      -5.572605065108369E-002
 -2.721172889669688E-002 -2.974272464518221E-002   7.82498097586725     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.545137885382207E-002  0.128094555838133        7.80880732604082     
   4.20119805627404       0.118899233676082       5.620625206016714E-002
  0.209913640733026        4.13939261861342      -6.477843879065419E-003
   7.84710362709723        7.82576905332466        3.95715062188046     
   4.13316628455321        4.15200720566030       2.286133024445649E-002
   3.82615064186523        7.85601169561295        3.86343820904661     
   7.83671429914377        3.87588863518883        3.93997279391280     
   3.90027200799419        3.81803175557816        3.95351349215528     
   2.00767379109038        1.99048054390216        1.98196529876013     
   5.99425161823574        1.97719647099783        2.00504201216164     
   2.01397182706978        6.00014757115955        1.97119061784501     
   6.03999107750360        5.97285789280634        1.98106247629100     
   2.01546271829110        1.96422076281699        5.87677878979564     
   6.02969537239799        1.93628073080485        5.92419952392465     
   2.00772182538537        5.98884582204227        5.86749762620803     
   5.98873235923188        5.92310555184302        5.88316342834932     
   2.16378248062994        1.49952294932450        7.76412188084563     
   1.68917700118917       5.630022687482299E-002   2.32201117977838     
   7.92621841596253        2.35538457510896        1.62616997629993     
   5.58397700103099        2.19747803422650        7.75548794483314     
   6.28084555390399       8.977269296471856E-002   1.69397792352283     
   3.99679892260795        1.66044867175892        2.37281208069184     
   1.57957106838370        6.21814238885155        7.72514626518685     
   2.35679194548754        3.89727383497689        1.68594303226208     
  3.186463289255066E-002   5.70264468891665        2.28067242555935     
   6.16731760532312        5.57501344956891        7.76815810057761     
   5.65669500385339        3.85113358750494        2.24549384716289     
   4.03079315768784        6.26819412484109        1.65934281886575     
   1.73954129895458        2.45223238768045        4.03255891103563     
   1.69071109077591       7.154493867478808E-002   5.52172605671639     
  1.875238036639614E-003   2.26220306520933        6.19322311065662     
   6.36940193826792        1.70969305448820        4.07002302740115     
   6.26534696669104       3.832765181321709E-002   6.21777266664468     
   4.01801889848135        1.66313616159792        5.59243336377428     
   2.39964540524337        5.71634538949045        4.00107673530959     
   2.30176798330576        3.87297128689867        6.21946591277650     
  1.741397796886659E-002   5.71981246972839        5.53084983781826     
   5.80126905029532        6.36633932322780        3.96626128204957     
   5.72911344531286        3.85799322849794        5.60511050830947     
   4.02850701936547        6.20398471475733        6.19168145060828     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.429164136367     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.176678090471385       0.437976354896958       0.106518874685860     
 -0.124729409716440      -5.088889733990571E-002 -0.256191800177138     
 -0.129353463093108      -0.224541792451071      -0.289099577566281     
  7.920597737389283E-002 -6.430435033048226E-003 -5.037868578149229E-002
  0.165790493846603      -8.297308725627597E-002 -8.566788450070481E-002
  0.195398898508452       4.446883330791288E-002  0.390001882952237     
 -0.172245213452576      -0.338140007712878       0.283652424499010     
 -7.696406687840321E-002 -0.362605746788383       6.527383370221501E-002
 -0.159132856192594      -3.011194329118688E-002 -1.253510190498583E-002
 -0.137470664270409       9.431793385018430E-002 -8.678162441636932E-002
  0.242227284292135      -7.599945671214255E-002 -0.185248212837308     
 -0.528319111403605      -2.253971371663725E-003 -0.178264733642011     
 -0.164738548689133       0.147748409157091       0.253110785289008     
 -0.641283292114857       0.444548133406431      -0.176339237477986     
  0.139574570758001      -0.144603938979896      -0.170973556141118     
 -3.177878291308207E-003  0.284503426881855      -0.246696532384656     
  0.435426791121942      -2.051867409885487E-002 -0.110813517715194     
 -2.308427310043153E-003  0.119733712917973      -4.069546055271411E-002
  0.446641523851728      -0.288247616636657       0.469826230008142     
 -0.257036259899981      -6.364250112995425E-002  0.268806144968393     
  1.267114389952580E-003 -0.359077371900669      -1.790281830809119E-002
  5.573752636223091E-002 -7.489414669341274E-002 -0.365639989237891     
  0.187715993839342      -0.127334442079647       0.235677581057990     
 -0.222475560910750       0.239536010002685      -0.118310576200584     
 -0.158691584706334       9.406032688254674E-002 -0.354998159371785     
  0.471796614843347       5.338478912428930E-002  0.411154828646910     
  0.143263435735976       0.554463012036715       0.278288936990195     
  0.114535787471652       0.103024842968529       6.397865269669055E-002
  0.191381647298912      -0.193287267925691      -0.146397269362280     
  0.133323044159103      -0.305741419357703      -7.027964678668085E-002
  0.110266197975017       3.472814820836848E-002  0.129358070291183     
  0.270754116811744       3.858376308195050E-002 -0.332643080150359     
 -4.673856285941963E-003 -0.266971411843871       0.303804668018308     
 -0.222172063952403      -9.384026951494349E-002 -0.125481115713708     
  3.798390684430769E-003  0.100657649020724      -4.462781775777561E-002
 -4.712211082895870E-002  0.219184251887421       0.287858312408845     
 -7.178525529599654E-002  5.210967247069254E-002 -2.003190493855928E-002
 -0.274223631603666      -0.234598358361538       0.162692453511512     
  4.337824921242268E-002  0.142585735120614      -0.331977978015935     
 -0.212738554302451       0.156148162611897       9.698904827546624E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.7652085451765       -7.10535653883202        10.7871890858718     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.03189920040128        9.49504089467051        2.64267832774523     
**************************************************
     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
--------------------------------------------------
  1.816580999491908E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96328662543383      -3.834735928556564E-002  4.964605866948979E-002
  3.536758913820912E-002   8.01254255689932      -5.849185619381449E-002
 -2.719768650283147E-002 -2.972737615131566E-002   7.82094295736199     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.475846908228068E-002  0.133558909714905        7.80363680651205     
   4.20405862982526       0.121145378081182       4.780295742648339E-002
  0.212708940366233        4.14214669058339      -8.712951575344793E-003
   7.85330213264500        7.82819271751795        3.95277483844662     
   4.13322769481761        4.15746772717283       1.807120728636135E-002
   3.82443602317122        7.86266664126589        3.86068566017954     
   7.84133563841369        3.87478023571660        3.93577137023010     
   3.90029091179885        3.81439682235010        3.95447778681443     
   2.00341063131862        1.98801072826801        1.97175318537183     
   5.99381788034834        1.97825580066765        1.99956634846321     
   2.01604321155830        6.00179446562772        1.96825058057026     
   6.04045576087338        5.96926687386845        1.97403135022137     
   2.01637000274955        1.96875934084026        5.87735217547902     
   6.03073436961531        1.92908008737878        5.91640718155738     
   2.00787597382886        5.99518735980091        5.85763951504821     
   5.99576315145322        5.92612926957884        5.86740663436984     
   2.16783944536920        1.48566112803219        7.75999094569369     
   1.67868957409998       5.434341664274359E-002   2.32815916957266     
   7.92546091070097        2.35396725044031        1.62901641774320     
   5.57278314603230        2.19412650712614        7.75016318370941     
   6.28762302630074       0.100541115574869        1.70747096646606     
   4.01790367885391        1.65778561142499        2.36676815420975     
   1.57676359827494        6.22435875194153        7.71482539945285     
   2.36227886765072        3.88928780509101        1.68751609154347     
  3.209324055672740E-002   5.69450689116652        2.28179189758669     
   6.18617871169456        5.56727473245983        7.76367299823227     
   5.65915563297513        3.84695551397342        2.25507572248172     
   4.02680338721175        6.27712820732117        1.66305412479260     
   1.74420747661024        2.46360248489241        4.01782096660595     
   1.70476426744904       4.983977301039310E-002   5.51912071567061     
  1.522621461016222E-002   2.25506489738779        6.20445817701944     
   6.38503097957999        1.70396711495742        4.05719091441233     
   6.25477995456489       4.829303297585911E-002   6.21528555011824     
   4.01970558843749        1.65967359843651        5.58693296943592     
   2.38924937744058        5.69936088078808        3.98438153553971     
   2.30180124425775        3.87245151661602        6.23094399171595     
  1.608877333967823E-002   5.73055061950272        5.52266989259475     
   5.79224290224337        6.36716550863097        3.96704666039118     
   5.73283609173456        3.85520081132283        5.59981649924170     
   4.05276700434961        6.19329181132425        6.18444587323270     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.428930135764     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.112250699848560       0.354415898663807       0.169233669498215     
 -9.236098927663221E-002 -0.109049582542744      -0.177225378559143     
 -0.161234301913844      -0.175559757789008      -0.226050132851120     
  2.197442747381555E-002 -4.901685687256629E-002 -0.113832527282695     
  0.257786527334345      -6.826250786640140E-002 -2.365431151549324E-002
  0.230815832837333      -4.734081459929535E-003  0.290959005703623     
 -0.194563082331527      -0.327198691165536       0.233114823998480     
 -3.370552751298084E-002 -0.324603054628745      -7.303910168687072E-003
 -5.880909873183732E-002 -2.148988437219350E-002  0.105960184094441     
 -8.551268295850972E-002  0.107150530428194      -2.127216007842281E-002
  0.184755962906176      -8.147602119392749E-002 -0.201483732759718     
 -0.483428314876599       5.240258507646449E-002 -9.618318795907300E-002
 -0.154276409542906      -8.879407001259670E-003  0.120226089435550     
 -0.603043305919863       0.646466626026116      -0.185026033494015     
  0.171994634316200      -0.198052866047469      -0.193175011003004     
  1.692196031928542E-002  0.190248660909496      -5.219511993444095E-002
  0.422333752303475       2.941473702014246E-002 -7.678333911722432E-002
  5.182544773058950E-002  0.155334873069754      -8.543065356899365E-002
  0.443230150514257      -0.257070963878432       0.375266308952026     
 -0.194325835105171      -5.005262548084461E-002  0.240669745371269     
  3.659210407132701E-002 -0.542882074168168      -0.149181711925395     
 -0.144156757050770      -0.121717237544227      -0.339201289171104     
  0.226991860128564      -0.129494623943093       0.298620514557629     
 -0.226776742371052       0.272280194875753      -0.216429967985097     
 -0.157709331269326       0.154198042577311      -0.394735701405328     
  0.395768910643078       0.118849036905958       0.371250850337874     
  0.123352740866916       0.606622056451079       0.221571722108406     
  0.149809450941761       8.640790783100628E-002 -1.860518376526072E-002
  0.217498592491088      -0.311983234610938       5.248559622640978E-002
  0.136658868447017      -9.799330937911392E-002 -7.369893999051719E-002
 -1.080498958636679E-002 -1.174987801759096E-002  4.319585061400732E-002
  0.243204085279972       7.719320033202845E-002 -0.148866029650248     
  7.551008501720945E-002 -0.416187978052187       0.317022807173771     
 -0.252885823808804      -5.978291994257075E-002 -0.131250704844806     
  4.181687058978498E-002  0.173462125295637       0.119015797850395     
 -7.573257746491438E-002  0.250651544087751       0.205767186514331     
 -0.142531891592659       5.085203895178583E-002 -2.806875422710055E-002
 -0.201147426693024      -0.191623902866762       1.706473292740154E-002
  9.036098334823175E-002  6.388237777678399E-002 -0.322674470874009     
 -0.383578880972534       0.183074537451170       9.481044489121851E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.1930783987204       -7.31203296402915        9.24151416231857     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.21574786047063        9.53932282661297        2.92637828587628     
**************************************************
     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
--------------------------------------------------
  1.816580999491908E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96623533427853      -4.240305866083692E-002  4.793714011236523E-002
  3.540364341355044E-002   8.01865257722288      -6.116137433611883E-002
 -2.718598748212528E-002 -2.971458899057389E-002   7.81757879719301     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.359850202055074E-002  0.139134428653560        7.79965988248878     
   4.20604251281629       0.122684705085321       3.810272921777219E-002
  0.215803220305009        4.14470420811224      -1.128400114439049E-002
   7.85902545662768        7.82968494270521        3.94812598014470     
   4.13320776071959        4.16302689364299       1.310022717416644E-002
   3.82311798992529        7.86858705513670        3.85821094021059     
   7.84468761489263        3.87170538234599        3.93211194300340     
   3.89898973270535        3.80927699082335        3.95539377001444     
   1.99692543233824        1.98456167449345        1.96247681025036     
   5.99192826365958        1.97903406677271        1.99498157920357     
   2.01879114998345        6.00168717775734        1.96525467135199     
   6.03777713150820        5.96572674846364        1.96579067777804     
   2.01675226080286        1.97358692785739        5.87765767792646     
   6.03012306616200        1.92411774050762        5.90823139132640     
   2.00836805437464        6.00024828354118        5.84711266242311     
   6.00250811308001        5.92967102186709        5.85179672972526     
   2.17584256934666        1.47307642539364        7.75656485823801     
   1.66830531406544       5.515049717544034E-002   2.33413333376967     
   7.92615927794523        2.34750132225021        1.63917481000246     
   5.55968795266536        2.19061589709101        7.74910165851219     
   6.29477331155749       0.105409370966047        1.71665330684249     
   4.03923246655769        1.65291986470304        2.35613960046445     
   1.57685052179832        6.22914946592920        7.70994204315409     
   2.36373321818143        3.88523781464383        1.68515708135010     
  3.168210105158487E-002   5.68749162378618        2.27705906984750     
   6.21279709663477        5.56028512945615        7.76436457388777     
   5.66206498916074        3.84890891850271        2.26730937078082     
   4.02199170683640        6.28726467464162        1.66745863784085     
   1.75060208682569        2.47061735107827        4.00253113035226     
   1.72072993017942       3.014656946784283E-002   5.51473572973277     
  2.841292814859786E-002   2.24516682242240        6.21649656763989     
   6.40321665508076        1.69968592873826        4.03932974491762     
   6.24326441190748       5.272927109645589E-002   6.21730194869038     
   4.01879525744186        1.65574927163560        5.58007673276376     
   2.38001547275507        5.68387450430304        3.96915381893486     
   2.30095909624457        3.87362673876048        6.24811008688418     
  1.047699672250153E-002   5.74096408223515        5.51441925380120     
   5.77782398220679        6.36594952354862        3.96859140655381     
   5.73718180728855        3.85011776349732        5.59052136273607     
   4.07343088987222        6.18429501374695        6.17908065990783     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.428508890174     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.394805736118577E-002  0.236537609670524       0.238656510314283     
 -7.006191241198099E-002 -0.160935112843721      -8.996199584455909E-002
 -0.172824839816157      -0.123083514317588      -0.128054938414675     
 -2.862833434023060E-002 -9.450012208317321E-002 -0.187524242391921     
  0.334065973649372      -5.062020142396100E-002  5.034467438746114E-002
  0.256017912561955      -4.733084979589019E-002  0.186452851432709     
 -0.210695899050709      -0.296185724464553       0.146568244997518     
  1.555973252460038E-002 -0.270124698508337      -9.409666208153995E-002
  5.008564006855557E-002  1.882127266153830E-002  0.190262464218972     
 -6.076928661327435E-003  0.109929385707223       2.764159143454134E-002
  0.108193752421948      -6.828264069919657E-002 -0.220978826438827     
 -0.411906678507018       0.101060894845014       7.793992237864276E-003
 -0.120671622666771      -0.162110052191040       3.691248784294710E-002
 -0.560085925894117       0.748769314428201      -0.180681543720274     
  0.176153147372333      -0.235785634182329      -0.134190952965839     
  1.922601658539189E-002  8.904245325111911E-002  0.178339374995878     
  0.375087151619941       8.543133007110362E-002 -4.272475520287480E-002
  0.104341263098089       0.142755951545633      -0.120671844768297     
  0.406086525077280      -0.193245867881273       0.239750629302318     
 -0.103050497090240      -2.307983881007331E-002  0.160754029655288     
  4.950869642671676E-002 -0.647422054472022      -0.241655510280560     
 -0.334728790202260      -0.140931609904400      -0.281566471657630     
  0.247477018527141      -0.117516813708023       0.302178270206439     
 -0.215827848094252       0.256190030710762      -0.279249693087643     
 -0.147314262747007       0.201484407746481      -0.375364024960557     
  0.250475874286648       0.166979198456717       0.264502571062405     
  0.102229911622243       0.568991695498975       0.156933464205490     
  0.182300150240711       5.438929404532494E-002 -0.100906444097546     
  0.223908496714694      -0.379225018551046       0.232390003558333     
  0.113986423092543       5.755433311000979E-002 -6.760081133149649E-002
 -0.123022013324596      -3.570852303283877E-002 -5.258281892560349E-002
  0.180359322193260       0.106073678435828       9.428073437027126E-002
  0.142047586489139      -0.477443818233948       0.282259415673387     
 -0.251589611732368      -5.100447538467197E-003 -0.132869744684120     
  6.925506875677047E-002  0.227454777157697       0.225583363395280     
 -0.112480060403707       0.272801017552154       6.486251397443633E-002
 -0.154991982628513       4.531096552553985E-002 -4.214906580597164E-002
 -0.104932551202273      -0.133619857069168      -0.163386971523488     
  0.125512481870464       1.330878394860199E-002 -0.280137174249605     
 -0.495796931979854       0.187596303055733       9.847320823859208E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.2480997134962       -8.12695115013022        6.99369181532561     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.50771488744912        9.59191575776325        3.19576244479106     
**************************************************
     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
--------------------------------------------------
  1.816580999491908E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96869948391740      -4.707920699137259E-002  4.612119813032281E-002
  3.543475375246908E-002   8.02454499442820      -6.267831100960972E-002
 -2.717463161452537E-002 -2.970217690002662E-002   7.81431331383226     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.280415785264380E-002  0.145184859568329        7.79644126965562     
   4.20771421372229       0.123174421059864       2.795332281096173E-002
  0.218578612348935        4.14725560529808      -1.344760863918518E-002
   7.86443133842534        7.82984990017721        3.94414732781761     
   4.13323771741771        4.16829250779309       8.461722829823196E-003
   3.82234450232654        7.87340306905091        3.85656608377275     
   7.84728362812495        3.86742331404340        3.92921875628157     
   3.89776413359857        3.80329645919980        3.95667452281281     
   1.98919863134637        1.98142658986648        1.95428216615333     
   5.98994480619695        1.98035038556960        1.99183237818219     
   2.02174632142506        5.99978766768666        1.96331415495792     
   6.03362341475855        5.96185429079049        1.95739766174335     
   2.01640193893653        1.97775867740280        5.87814136003219     
   6.02793764316745        1.92147629544493        5.89974505514008     
   2.01003258487081        6.00410606701980        5.83690913933055     
   6.00857501071381        5.93358670343557        5.83847937244916     
   2.18860840457996        1.46125926722154        7.75564788449126     
   1.65878863062373       5.776418869005379E-002   2.33785284202313     
   7.92751540098105        2.33564787366068        1.65348226517696     
   5.54595323653417        2.18660804559142        7.75327027199995     
   6.30183757197838       0.104565167429196        1.72186347404548     
   4.05986809858159        1.64478344144222        2.34094180247892     
   1.57920974722908        6.23162753271227        7.71266978653069     
   2.36231756617361        3.88391700581006        1.67734121770526     
  3.075731681756837E-002   5.68364063726310        2.26631899167183     
   6.24444484942306        5.55545134849345        7.76939654396842     
   5.66693056244063        3.85466968366413        2.28344944820646     
   4.01699696451805        6.29769975634273        1.67218329368358     
   1.75802545688702        2.47150433786160        3.98936321751257     
   1.73964797239957       1.497751360307041E-002   5.50774441097228     
  3.842677902054630E-002   2.23391643876416        6.22955650941924     
   6.42421581190859        1.69695832583209        4.02064221973761     
   6.23320981574144       5.123817660399038E-002   6.22283922395932     
   4.01629686327226        1.65203101149497        5.57138038369641     
   2.37332505374598        5.67215928823461        3.95634476180340     
   2.29951902747959        3.87718926452741        6.26820722759618     
   7.96999701196085        5.70448854412397        5.55331414134863     
   5.76136740720836        6.36258974704018        3.96907822782723     
   5.74399125055367        3.84287407329820        5.57893669424396     
   4.08916194327446        6.17632725406882        6.17619469883923     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.422107831553     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.320357776192524E-002  8.976541586366643E-002  0.318460922392767     
 -5.528955633252086E-002 -0.211923070735809       8.603021782932582E-003
 -0.156055256733187      -7.466946080882420E-002 -1.957843268663007E-002
 -6.039345956406279E-002 -0.135502161569674      -0.254036365789543     
  0.386743829308269      -3.189414195162021E-002  0.128211990347033     
  0.262334372300221      -7.738345018584168E-002  7.773393447063850E-002
 -0.211888229235015      -0.255888207768051       5.906157914552422E-002
  4.974811891874988E-002 -0.213161887328139      -0.172160837605492     
  0.163017042883520       5.336693567636909E-002  0.255499225415704     
  9.175783843149081E-002  4.546831669617373E-002  5.386005111806388E-002
  2.574247623486146E-002 -2.779992456445671E-002 -0.250518306682809     
 -0.315931454140463       0.167545651784785       0.119244968010356     
 -6.082798541473622E-002 -0.300104780355123      -5.672759713652557E-003
 -0.500998282802321       0.732458113912491      -0.126396001483558     
  0.151377039342034      -0.247886743292911       1.434347639731979E-002
  4.420789405565667E-003  2.587961776463112E-003  0.400172383536024     
  0.283049521514776       0.147945972655173      -3.379409294835727E-002
  0.149347507834340       0.107478168626240      -0.133911866355221     
  0.348213191933830      -9.622961428872477E-002  8.505161745694964E-002
 -2.188108941154733E-003  2.609226598355623E-002  2.544429588072701E-002
  4.918294728572703E-002 -0.672044562218609      -0.292443880290065     
 -0.492641217579333      -0.124491897352407      -0.185942791268719     
  0.252390007623022      -8.679547614256586E-002  0.243045183284789     
 -0.197326813474406       0.201609864217718      -0.289957974897907     
 -0.140548292397408       0.220985384467096      -0.294159706869542     
  5.507730067853207E-002  0.194467540774436       0.140888135072975     
  7.471328693560952E-002  0.481996523251384       8.613652526271368E-002
  0.227708643310314       7.983640276997030E-004 -0.172505397249143     
  0.208920741972689      -0.378749586631479       0.362510935203689     
  6.171252000509590E-002  0.143371168201047      -4.486983774995350E-002
 -0.184051792104821      -4.468199870050358E-002 -0.145857339162751     
  9.239387553799080E-002  0.122163521890077       0.336924722386910     
  0.182107139554409      -0.441840978490928       0.200350842657567     
 -0.223646627534244       6.900966298970510E-002 -0.128691111831449     
  8.046317183122785E-002  0.243099232274655       0.252249279159303     
 -0.153844240141503       0.262698442680647      -0.108731352650031     
 -0.118843384626393       3.933582366120254E-002 -6.870386406785503E-002
 -6.926364820672782E-003 -7.294519754882385E-002 -0.344491785298945     
  0.140406689148978      -1.280131035808833E-003 -0.213198653577043     
 -0.531370331937136       0.165911962358059       0.100899122719086     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.2079020398239       -8.74472582478794        5.48113743861759     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.05234536783445        9.64555409387297        3.43592077194513     
**************************************************
     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
--------------------------------------------------
  1.823685698740674E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97070047121086      -5.033477642440841E-002  4.468159273013030E-002
  3.546241840434962E-002   8.03036234592981      -6.329482473253398E-002
 -2.716362903959928E-002 -2.969015096232233E-002   7.81114942300389     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.233726208576826E-002  0.151059048701212        7.79418402224988     
   4.18205232551470       9.491565102032291E-002   7.82945617777288     
  0.221157370995053        4.14957915278238      -1.529752861057523E-002
   7.86948763089367        7.83150545645478        3.94136885034799     
   4.13386799506485        4.17441583844892       4.674663641993641E-003
   3.82214629282384        7.87824411697676        3.85627923714435     
   7.84889808348305        3.86422419050173        3.92732653085683     
   3.89657554486209        3.79762434470667        3.95854988418541     
   1.98166187194554        1.97942052154881        1.94728518913520     
   5.98741261337719        1.98281118012781        1.99034634528078     
   2.02457456565691        5.99795547049379        1.96172913656232     
   6.02819375772108        5.96004724479700        1.95053860271512     
   2.01530072036042        1.98076160090175        5.87911761033644     
   6.02374650856836        1.92269940213640        5.89047700678585     
   2.01319421753924        6.00752642072200        5.82738294459420     
   6.01497057471161        5.93821491687675        5.82779133186476     
   2.20481432822841        1.45231070943326        7.75763761720549     
   1.65166539287724       6.182237676571482E-002   2.33998386741918     
   7.93025422275274        2.32365882919663        1.66855977639887     
   5.53225930416939        2.18620487707832        7.76098506332977     
   6.30929838232964       9.662313616277456E-002   1.72418781529691     
   4.07807180841580        1.63551107708878        2.32217221019081     
   1.58313245730015        6.23316672201905        7.72301137010740     
   2.36024414321472        3.88661065476203        1.66550178755066     
  2.837145149174358E-002   5.68264465524754        2.25189215511941     
   6.27622516612247        5.55392209060382        7.77511014331722     
   5.67332309618852        3.86528705310002        2.30256296688568     
   4.01338172240719        6.30858533138309        1.67454374983874     
   1.76719697083331        2.46660691386217        3.97877338958670     
   1.75887744173663       5.800344760700589E-003   5.50110866557612     
  4.357703116198628E-002   2.22092889342438        6.24187473066806     
   6.44683958531954        1.69725490405521        4.00249993681477     
   6.22720489055942       4.642077454703756E-002   6.23072104562475     
   4.01091133068434        1.65008618605459        5.56262652195728     
   2.36752259473522        5.66634400817589        3.94572445030083     
   2.29690255548278        3.88413670571941        6.28857967377435     
   7.95891413582235        5.71265995032465        5.54499388027505     
   5.74331850262031        6.35942961165845        3.96686393933972     
   5.75219622416413        3.83371980599291        5.56642925858667     
   4.09939588089699        6.17104497057617        6.17497652316458     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.403225234404     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.062831441994958E-002 -7.122620371935601E-002  0.395273183515815     
 -4.248129622258321E-002 -0.274032361739000       0.104986438598466     
 -0.117449290314521      -1.802962191889726E-002  8.437397113336974E-002
 -6.652278786811830E-002 -0.179641909282292      -0.319984833534419     
  0.396508613446936      -5.867800730938330E-003  0.197657370906663     
  0.248484364462493      -0.107625740043853      -2.984889841494493E-002
 -0.190465030191205      -0.205674302437223      -3.593782296067726E-002
  5.827424772602374E-002 -0.137205232839708      -0.243773445753007     
  0.270673187829237       8.332865871557418E-002  0.300615612478409     
  0.217117968162977      -6.540325178582404E-002  5.117592581441496E-002
 -5.334188397621272E-002  2.323959367640714E-002 -0.287844305392567     
 -0.210805181105401       0.234688149471680       0.205139886635466     
 -1.312995547299123E-004 -0.390958572022948      -1.076809187399980E-002
 -0.412237776862632       0.592865513549178      -1.379036518989256E-002
  0.101190481487877      -0.232038064189583       0.220842992736388     
 -6.161549302881572E-002 -4.850601105544888E-002  0.574391516889838     
  0.157921865405328       0.211308873645809      -5.996069429395313E-002
  0.181208147400218       6.563911002960364E-002 -0.127919014027833     
  0.244422968672044      -1.321004262602856E-003 -4.997485493212347E-002
  0.105827224058847       5.982590209932206E-002 -0.119659546721666     
  2.986456179335185E-002 -0.587887367101384      -0.304720450684249     
 -0.584728842481340      -8.426030014235868E-002 -6.357363583469830E-002
  0.241762703283767      -4.886409028623274E-002  0.120485622640209     
 -0.185969756592930       0.109932387227405      -0.247668718056189     
 -0.123256602640112       0.212137308672865      -0.169891272196882     
 -0.148860667668925       0.201114113168542       2.458663069646428E-002
  4.659505674836811E-002  0.350502242926289       1.638796668862300E-002
  0.262964598189428      -5.554837501308365E-002 -0.219136964849104     
  0.168738026532950      -0.317290774388422       0.443167555294451     
 -4.361718721698360E-003  0.147087439981094      -1.390874653291655E-002
 -0.192951740956985      -2.477556785225230E-002 -0.227412550039014     
 -2.560162230319822E-002  0.133365649087629       0.523693672403262     
  0.176432713602274      -0.319947320702994       8.891157373333174E-002
 -0.148269521500627       0.141672130093751      -0.123009330696159     
  9.153993128054659E-002  0.221823435668222       0.215111913842237     
 -0.198763273275003       0.227912237715406      -0.292169734627696     
 -3.269185978885734E-002  2.371787207208388E-002 -0.101023663520554     
  8.339029233926241E-002 -2.402025602030530E-002 -0.457926270120459     
  0.136432498087869       3.633960795131181E-002 -0.147945765544887     
 -0.481050277129734       0.131424521347015       9.474709583640462E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.5478524801196       -10.4524023650104        3.56345280864765     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.43611530901853        9.74660665856697        3.48238572477267     
**************************************************
     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
--------------------------------------------------
  1.823685698740674E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97217178213155      -5.319978208400184E-002  4.375271891456402E-002
  3.548756659300677E-002   8.03574214109615      -6.373908903562166E-002
 -2.715437580563839E-002 -2.968003707390320E-002   7.80848857113425     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.222623412860083E-002  0.156653647306232        7.79311357369107     
   4.18333526631743       9.685289039489853E-002   7.81749326605253     
  0.224147443972603        4.15138084904194      -1.669192406823963E-002
   7.87368564723130        7.83314232775054        3.93885278920330     
   4.13495840321219        4.18049562904837       9.441922076157598E-004
   3.82213813223920        7.88276711214619        3.85640757483694     
   7.85054546161944        3.86153536938589        3.92590690406035     
   3.89508818260024        3.79188806569469        3.96104358017462     
   1.97503104379017        1.97797957340439        1.94178936162414     
   5.98525404765372        1.98422953714440        1.99090190073683     
   2.02657868684918        5.99642897790603        1.95918345618129     
   6.02209148396222        5.96059016466367        1.94560537058941     
   2.01389075741074        1.98136580177230        5.88035920429793     
   6.01780480931489        1.92639516045079        5.88261687613185     
   2.01688197906607        6.01026455705218        5.81978238435084     
   6.02053707171714        5.94354639109684        5.82068891502332     
   2.22179923063170        1.44730837165024        7.76166969394642     
   1.64774706881066       6.634665076461582E-002   2.34178891797775     
   7.93315932193025        2.31163956626804        1.68200042041319     
   5.51973881754494        2.18743690328528        7.77050531529152     
   6.31642039959479       8.132474926287202E-002   1.72205664467809     
   4.09057929366854        1.62674440123378        2.30364453674568     
   1.58996851346871        6.23273406773083        7.73614651129945     
   2.35641031816740        3.89193891444610        1.64723122583393     
  2.575883479694421E-002   5.68575210156899        2.23709821961443     
   6.30381186764260        5.55642923705443        7.77859111248218     
   5.68105302962904        3.87736979516963        2.32256600085296     
   4.01202474650779        6.31771373260897        1.67436523260388     
   1.77800693453189        2.45660276108266        3.97326092148116     
   1.77695029033136       1.056571530670393E-003   5.49619684579064     
  4.519613816502593E-002   2.20669801585153        6.25344327835845     
   6.46838126301698        1.70050855519996        3.98738571258128     
   6.22444393091056       3.881889624948304E-002   6.23870321668080     
   4.00308005668799        1.65030030390274        5.55256601177772     
   2.36431773579719        5.66469654606559        3.93824822220142     
   2.29210789266974        3.89232388242911        6.30585523954133     
   7.94368933761137        5.72164990518258        5.53704905078161     
   5.72600396902437        6.35455194879594        3.96086283300124     
   5.76169342700845        3.82261824291588        5.55292760066575     
   4.10296635965002        6.16810593414674        6.17519489577438     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.370017742593     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.961543628322067E-002 -0.213238566529808       0.448730997309575     
 -1.748747531811589E-002 -0.332398802688981       0.193042407454238     
 -8.577929269847821E-002  1.177749994447263E-002  0.162147183961636     
 -7.396819372489109E-002 -0.196865293041592      -0.364746124515505     
  0.385730340710463       6.655873559444688E-003  0.253903143687370     
  0.228797781336782      -0.125649923811048      -0.123023924610339     
 -0.183737421893815      -0.170709296147082      -0.111776840717057     
  8.245261673774155E-002 -6.857462212126188E-002 -0.301048392637266     
  0.373225846368286       0.114440055589337       0.324501024825484     
  0.326439427946874      -0.174917633768666       2.391678300219964E-002
 -0.102032708149607       6.956111324043217E-002 -0.302627762665366     
 -9.922188951245538E-002  0.277865523202036       0.252254587755787     
  4.343423080206606E-002 -0.436076218010266       1.268169703016932E-002
 -0.289350717847076       0.371477084132558       9.460124945838698E-002
  4.512531733875125E-002 -0.202130577231599       0.414915287757293     
 -0.186436875015177      -6.581703209660522E-002  0.663250534017139     
  2.214122888611966E-002  0.266330894414354      -0.133030675456287     
  0.199574879777113       1.564210317959815E-002 -0.118003465251632     
  0.167344736011263       8.124680285563132E-002 -0.162070021961515     
  0.190667759042983       9.264975408975402E-002 -0.214288572326458     
 -6.792574917234549E-003 -0.424216458559957      -0.273414934111734     
 -0.640824838941497      -3.616096690982172E-002  6.747207914776382E-002
  0.211554538456832       1.615529010526728E-003  3.381052337197410E-002
 -0.184729660671711       3.412425172248291E-003 -0.144264705279200     
 -6.458954950881228E-002  0.185777804726402      -3.770299040670214E-002
 -0.329846462497692       0.182975260611980      -7.122380171726680E-002
  2.129111699832079E-002  0.203920337824398      -6.292763847798107E-002
  0.235845217405066      -0.108806755364922      -0.243017655723979     
  9.945125364782000E-002 -0.215932058635430       0.478945606470226     
 -8.502534358697011E-002  0.101964220403923       2.119248564269276E-002
 -0.103179825937702       2.477080783028187E-002 -0.285048574059277     
 -0.137405005923128       0.109014031675553       0.610237852665166     
  0.140689354067368      -0.163987106695619      -2.622544033210953E-002
 -0.106234456008330       0.201633841458765      -0.104328879237394     
  8.139356267760076E-002  0.191133081399671       7.879333009579859E-002
 -0.228094191951146       0.177137385908876      -0.462759034988467     
  0.110841987903293      -4.901697099352418E-004 -0.132391339632630     
  0.161052369305728       1.894372506497664E-002 -0.456667833289874     
  0.106835767253012       0.139431836198424      -7.973938831733648E-002
 -0.354578222620696       9.056219775922870E-002  7.807169499419117E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.3196166265241       -12.3184225393292        2.13125295024778     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.90931804817110        10.2467180824107        3.11793874950857     
**************************************************
     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
--------------------------------------------------
  1.823685698740674E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97303527409357      -5.569561202659584E-002  4.231969017687848E-002
  3.551192363569625E-002   8.04115125165344      -6.391758031345360E-002
 -2.714511051298155E-002 -2.966991000508728E-002   7.80582425168297     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.272174142867370E-002  0.161491574874758        7.79286678103382     
   4.18384935667430       9.881917191109243E-002   7.80545038647115     
  0.227493690720501        4.15295885317279      -1.746888355141720E-002
   7.87677514388330        7.83490894837330        3.93567972556646     
   4.13584929522749        4.18637209387726      -2.201199182476566E-003
   3.82204576453346        7.88760666022046        3.85596909991356     
   7.85184216618295        3.85924310889052        3.92363940078785     
   3.89308354014429        3.78646324730541        3.96292724657508     
   1.97019380017934        1.97737765800559        1.93831713298928     
   5.98415814864738        1.98528044067814        1.99137329264350     
   2.02838801648701        5.99569172063284        1.95546017150960     
   6.01483002638281        5.96272255509470        1.94193658404344     
   2.01192448333497        1.97940059476426        5.88035337368883     
   6.01001408306732        1.93175890370141        5.87503503506007     
   2.02076579666902        6.01271783120038        5.81489696762553     
   6.02484693053893        5.94884287673188        5.81634172754848     
   2.23924220069417        1.44752957607065        7.76657328606070     
   1.64579229767558       7.133576346433762E-002   2.34231488976875     
   7.93389374519434        2.30032612730814        1.69206915844142     
   5.50872370846808        2.19096050417352        7.78011604241981     
   6.32343847518942       5.992083191305598E-002   1.71373642936560     
   4.09531599460279        1.61844575199818        2.28580859924258     
   1.60001721523342        6.23264999897488        7.74880821308492     
   2.35023568245919        3.89702676785460        1.62505437289066     
  2.258952291636306E-002   5.69167680183670        2.22241389172563     
   6.32419367988826        5.56371321195641        7.77872931041179     
   5.69017799644030        3.89105589264932        2.33922227115394     
   4.01387741585296        6.32467129913311        1.67022415628489     
   1.78853310568232        2.44293212481936        3.97192798207838     
   1.79252494631396       1.693696405759693E-003   5.49090491597517     
  4.362625070745464E-002   2.19199529203142        6.26325774265869     
   6.48405453528223        1.70705189717695        3.97633228201472     
   6.22461786047321       3.035865277615256E-002   6.24471631933266     
   3.99254778198672        1.65176801065543        5.54075374619429     
   2.36379152300906        5.66519138851836        3.92907604475118     
   2.28394433098880        3.90065625863939        6.31626025198953     
   7.92548061181027        5.73264504406064        5.52712766394164     
   5.71121385012396        6.34996003757376        3.94971747262003     
   5.76968164082244        3.81456373655514        5.53719244282017     
   4.10219579064626        6.16453730597120        6.17634346839657     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.329458746033     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.859292942756771E-002 -0.337486332085585       0.467859197014564     
  2.162793814523208E-002 -0.400308862629896       0.263761164576875     
 -7.133565463237759E-002  3.279960848888435E-002  0.204397415875509     
 -8.577569999743563E-002 -0.202913778215374      -0.385144995817149     
  0.351797833132268       2.227645378418127E-002  0.271522958776696     
  0.203148893747807      -0.151751275966178      -0.195794583815138     
 -0.181461769559986      -0.119979193681142      -0.158613989556524     
  0.106828642007337       6.643621615479012E-003 -0.332775901529572     
  0.450506806731071       0.124621353682071       0.321035617026417     
  0.371349526596074      -0.280233070483772      -9.536888607152886E-003
 -0.133648003136523       0.116858128395037      -0.311052300764981     
  1.634678312487690E-002  0.309439975555703       0.254710909767300     
  6.861885359503686E-002 -0.431148166705515       5.830263861541655E-002
 -0.150240310338888       0.131979443655067       0.194203568856505     
 -7.552448320726553E-004 -0.168872542557337       0.521718556365558     
 -0.357589875407213      -5.147611978710856E-002  0.665411469820377     
 -0.121781640987977       0.305775442332042      -0.193000192311535     
  0.209646593008116      -3.438410633544346E-002 -0.107655331357178     
  0.124261152287256       0.144398453073082      -0.241680836595156     
  0.253329834778937       0.116926449884802      -0.236945974759963     
 -6.306820098767528E-002 -0.210153943723463      -0.196563130510162     
 -0.609754092523519       2.223730184422380E-002  0.185061534635007     
  0.159566820922524       5.242321016462057E-002  2.695178945132358E-003
 -0.191080506354370      -9.112401269086834E-002 -7.633234165507004E-003
 -2.134116242499241E-002  0.143902703654411       9.063664910198393E-002
 -0.453048291336059       0.131077840726486      -9.721491243098483E-002
 -1.010799549752610E-002  6.027280599017881E-002 -0.141375496454401     
  0.196690508415943      -0.154723309944555      -0.248672976317534     
  1.050732454026191E-002 -9.573101211787970E-002  0.419513012577091     
 -0.163097255968939       3.210479318751381E-003  6.458186521766689E-002
  5.781730967572555E-002  9.893686625372615E-002 -0.313918959679744     
 -0.219603167911672       4.628457574697949E-002  0.550398960428429     
  7.388197606272537E-002 -4.348093280748195E-003 -0.132928716465920     
 -8.503269596861354E-002  0.251012781426238      -6.929285604103338E-002
  5.659492632587862E-002  0.164070408708590      -6.577203981296553E-002
 -0.234401811109296       0.123272966250289      -0.588173007433306     
  0.293855872124412      -3.639419812352739E-002 -0.156740359153806     
  0.214996740671389       5.986656059624415E-002 -0.392436860522036     
  6.985178633973135E-002  0.242814634458631      -4.652795536298457E-003
 -0.188458692751754       6.766325739275171E-002  5.204265997131718E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.57499275453422       -14.3868570845831       0.943919478615598     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.46548855049411        10.7070728438570        2.52741855335096     
**************************************************
     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
--------------------------------------------------
  1.823685698740674E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97372615835412      -5.678328569661560E-002  4.040733530481970E-002
  3.553495492115578E-002   8.04647132981484      -6.382590348570236E-002
 -2.713591126285492E-002 -2.965985512140066E-002   7.80317892337016     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.296942015042606E-002  0.165669103723608        7.79357353865130     
   4.18397670409421       0.100753698572239        7.79341764646172     
  0.230964249696115        4.15469060783933      -1.746080072462696E-002
   7.87919155391773        7.83772628886117        3.93166058868625     
   4.13753439973008        4.19294880254509      -4.895275567463105E-003
   3.82281190006168        7.89290503521534        3.85555947068805     
   7.85293981148096        3.85773453153892        3.92054790037435     
   3.89077918967449        3.78174694261684        3.96410191580694     
   1.96738102072564        1.97816879993741        1.93614748583268     
   5.98455987467570        1.98598393379389        1.99129694787872     
   2.02937143206270        5.99583088525421        1.95050897212272     
   6.00760706324670        5.96777527850046        1.94009846966385     
   2.01037459911359        1.97561882557028        5.87966592438547     
   6.00094399273426        1.93970498100497        5.86770110694161     
   2.02580867595611        6.01486030581487        5.81278560012340     
   6.02773334647609        5.95462667894712        5.81505310604498     
   2.25544923980309        1.45247728745388        7.77117965780149     
   1.64574895545292       7.700442415673897E-002   2.34189436327036     
   7.93323292975181        2.29321799135522        1.69770542972373     
   5.50103894866515        2.19961423597212        7.78870098359710     
   6.32983163522258       3.630221218458770E-002   1.70299538635978     
   4.09303178337308        1.61171342004654        2.26945307394560     
   1.61166067558157        6.23408241071009        7.75939845137269     
   2.34083552685494        3.90036028770628        1.60298919106187     
  1.751972569397687E-002   5.69782503066277        2.20974339398669     
   6.33649335360830        5.57318076474285        7.77531416442963     
   5.69922573140664        3.90613134933444        2.35250619860680     
   4.01772676694681        6.32830022048764        1.66216298703318     
   1.79765465205454        2.42747121717176        3.97245751130416     
   1.80555515549964       5.509137909537763E-003   5.48426402280516     
  3.953758556040201E-002   2.17901766348670        6.27272449504093     
   6.49582177122121        1.71560555249008        3.96929642707697     
   6.22499223942870       2.190449392230125E-002   6.24827642293547     
   3.98277557771768        1.65701796836019        5.52710919948575     
   2.36528730815170        5.66953024124746        3.91899645324542     
   2.27366389925157        3.90854720261715        6.31811547685740     
   7.90954243346302        5.74511959002755        5.51777979559656     
   5.70019266524532        6.34759661142201        3.93483226205133     
   5.77613330567459        3.81247417867834        5.52232402607172     
   4.09903167887918        6.16147162626612        6.17866607339257     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.286275496561     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.855587361378735E-002 -0.435602366734849       0.456411047133361     
  6.037644862246883E-002 -0.459416749324373       0.340057543684086     
 -7.896515351165290E-002  4.942584324021797E-002  0.219333985531374     
 -8.622671303467913E-002 -0.211098456534683      -0.386965062201763     
  0.290885613237631       3.689481157967279E-002  0.279347198165684     
  0.162838955842191      -0.183986369397941      -0.272513699551018     
 -0.179133425065509      -5.118398495374188E-002 -0.186279274693643     
  0.122089487853767       8.979448692910542E-002 -0.359377783782516     
  0.504007359216819       0.111359269870406       0.307461426303845     
  0.343932770882674      -0.333172090293784      -3.921422450985498E-002
 -0.145630652360487       0.158641148865726      -0.296905865890053     
  0.124926480090515       0.299214822577880       0.214278764362744     
  5.857967561277520E-002 -0.378155728876952       0.101649265038534     
 -3.513490877100765E-003 -9.293667271337998E-002  0.288030742507509     
 -5.426319388424123E-002 -0.139369145309334       0.542525403593595     
 -0.512099978647519      -1.901606812777240E-002  0.589379624952624     
 -0.252359312233226       0.319852899343387      -0.247975854554411     
  0.205044309412739      -8.673565247200551E-002 -0.104008334846160     
  8.945899337405200E-002  0.170717568096821      -0.284015333057202     
  0.296775022588524       0.101822561013266      -0.228779458470768     
 -0.122025095603134       1.141084833114900E-003 -0.108131369103149     
 -0.482370600849909       8.212142715462951E-002  0.285430604231558     
  9.347365540313274E-002  9.948765820369446E-002 -4.136370772597231E-002
 -0.184151205311119      -0.147147073082832       0.130737215320994     
  7.799897828904591E-003  0.103652284292123       0.202387164998565     
 -0.522024014487129       6.448829412085567E-002 -6.402202889856136E-002
 -4.740553189770692E-002 -6.792538687945021E-002 -0.212377010719791     
  0.171343772563417      -0.174632673191598      -0.243659800005443     
 -8.491166723113644E-002  2.854998109558645E-002  0.317750101641254     
 -0.226934581095564      -0.109813910535262       0.124591584955622     
  0.237176283155057       0.168597830559233      -0.334874876168277     
 -0.286789224926281      -2.750885455959845E-002  0.414267445489683     
 -5.419657025237036E-003  0.153652016565759      -0.220419043500888     
 -6.994868665645092E-002  0.278425409065347      -1.472996560332151E-002
  3.520327119922494E-002  0.130332253660240      -0.138834616968838     
 -0.210770834390188       7.101525333825154E-002 -0.661533501177695     
  0.476791564170620      -7.696811398298224E-002 -0.175122759977902     
  0.249242975779656       9.999318735154095E-002 -0.261901433171219     
  3.023452098713420E-002  0.325032663668706       6.104814313703606E-002
 -3.270916783615232E-002  6.279979799142936E-002  1.201890103774890E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.29409581147499       -16.6876768715870      -0.454216599949980     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.79025663740536        10.9308877821951        2.05418245995058     
**************************************************
     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
--------------------------------------------------
  1.823685698740674E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97450688856020      -5.806014803386361E-002  3.747932949690505E-002
  3.555735204687637E-002   8.05154043746772      -6.386924801443808E-002
 -2.712811073191424E-002 -2.965132905363890E-002   7.80093580951268     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.327882202544377E-002  0.169447898858103        7.79526956036827     
   4.18414506075798       0.102093473092818        7.78204322313405     
  0.234575610088764        4.15636197674764      -1.710718119024811E-002
   7.88148582980182        7.83961846026608        3.92601412970911     
   4.13987452434807        4.19912676580316      -8.426505111837809E-003
   3.82358831637901        7.89706489797505        3.85430546889117     
   7.85344168291119        3.85574942154042        3.91575029398475     
   3.88795000205734        3.77670540018050        3.96410686680424     
   1.96774356480386        1.97986929037134        1.93553530449713     
   5.98677644166043        1.98550579936110        1.99072767642880     
   2.02935624868477        5.99663139188673        1.94397094002765     
   6.00029273807197        5.97392531101496        1.93920690412880     
   2.00835918332948        1.96993789931352        5.87949677613205     
   5.99236124615465        1.94728264993130        5.86081172008531     
   2.03156408744372        6.01593154986931        5.81421786020000     
   6.02899724968768        5.95954461223028        5.81651476977334     
   2.26855108228412        1.46293462986907        7.77438983746397     
   1.64826686560035       8.082256329815886E-002   2.34195478153425     
   7.93337122512791        2.28894319786867        1.69755829698409     
   5.49858373630394        2.21247836817018        7.79552956469451     
   6.33471494575339       1.219763027409117E-002   1.69072022255464     
   4.08457404503668        1.60523465480875        2.25732813540369     
   1.65097072284993        6.26711317393681      -3.279894075259842E-002
   2.32846002369054        3.90126213104177        1.58026813245495     
   7.98773951335725        5.64657714924562        2.23939182063321     
   6.34056757948200        5.58415789439415        7.76943913496709     
   5.70781286509010        3.92014657488347        2.35994785734077     
   4.02389508126391        6.32895743432168        1.64789758657072     
   1.80555890224928        2.41405442103312        3.97317111348681     
   1.81480656601533       1.154330917774842E-002   5.47660824207250     
  3.513759595637457E-002   2.16619906935686        6.28013333860983     
   6.50307695874880        1.72171491225749        3.96534721508038     
   6.22572668095184       1.657439755833337E-002   6.24761514760742     
   3.97410133015488        1.66439784622309        5.51298119179643     
   2.36854037531567        5.67512497387210        3.91017258513503     
   2.26212604674081        3.91505470254977        6.30896325033254     
   7.89955842382988        5.75753467671441        5.50658846704046     
   5.69199661017097        6.34688477436295        3.91573992311778     
   5.78118453795862        3.81469381524601        5.50801958292542     
   4.09544832224430        6.15906202361949        6.17997861634552     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.253795871045     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.389020781174579E-002 -0.502049589796883       0.432165314904569     
  9.524366682338663E-002 -0.485150676157875       0.414250927842002     
 -0.111466748736487       5.382327106640235E-002  0.215235244603511     
 -8.213631372073676E-002 -0.222861405210538      -0.372540867047403     
  0.216255268918094       3.784355751823177E-002  0.282464150894070     
  0.117832405232641      -0.205582625702475      -0.341049662885408     
 -0.168922120781486       2.145988768831161E-002 -0.191738117951668     
  0.134473818140611       0.170674875459133      -0.380382135348670     
  0.520541993463885       7.142577662616585E-002  0.283621011191666     
  0.255927352087185      -0.343726573118140      -6.973362542472027E-002
 -0.129193117542516       0.189408805104229      -0.244661654383200     
  0.237114216530923       0.258997436121918       0.146555493193636     
  4.385019563182529E-002 -0.275654814454981       0.100426701525616     
  0.129023807207075      -0.249553531103909       0.358679705097835     
 -0.117546159057882      -0.107975003599600       0.474228332313093     
 -0.597591689117206       2.118668421724556E-002  0.427465467631439     
 -0.338967558433699       0.289438115533025      -0.311044529247108     
  0.188592808165995      -0.117506475518021      -0.115424490330738     
  7.343075894716512E-002  0.161964964554303      -0.288265771762069     
  0.310852769527878       4.681407224870016E-002 -0.243226095557488     
 -0.166792042770174       0.174191375408812      -3.443573308565857E-002
 -0.304811793178030       0.140686521294182       0.342842592438961     
  2.578348135603923E-002  0.127909280314542      -7.250982216513908E-002
 -0.156414796613962      -0.154900032797430       0.250839459527238     
  3.210445926231270E-002  6.785706959898011E-002  0.265315467866961     
 -0.519920310390073      -1.512662731303814E-002  6.961352092983131E-003
 -8.532780792358229E-002 -0.149808300982132      -0.260206566951839     
  0.108683910339071      -0.179092671473041      -0.219372255011421     
 -0.181537309324578       0.129421430254896       0.229797823448730     
 -0.261568347994440      -0.203948102466316       0.199571649186500     
  0.383632826425989       0.239719146916100      -0.340897715559287     
 -0.329571311742396      -8.448828317054290E-002  0.276521008508625     
 -9.080810032407521E-002  0.257531237635755      -0.267134831348836     
 -4.414886894266982E-002  0.281252884962759       5.773228692177688E-002
  2.373212761779050E-002  0.102659610656347      -0.206848295973783     
 -0.170187677574273       1.347425195763988E-002 -0.653582923119825     
  0.585890134110080      -0.110173084984894      -0.161657805688796     
  0.268392606415856       0.129663541120722      -7.932258617657449E-002
  7.786843148652360E-004  0.361953998479097       0.118661671270075     
  8.333702350691240E-002  7.127241522484978E-002 -2.206213648883474E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.03039279555672       -18.6483829655292       -1.58195079649295     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.96400055548633        10.9911744608930        1.85719531269415     
**************************************************
     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
--------------------------------------------------
  1.900187284066501E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97547023534114      -5.819932013488736E-002  3.448241061239794E-002
  3.557872995759043E-002   8.05626802409846      -6.405118223971096E-002
 -2.711907272472699E-002 -2.964145041049545E-002   7.79833684806609     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.120854031436219       0.202323658274081      -1.079297126305334E-003
   4.18417865414910       0.103974881566708        7.77062702951189     
  0.238605134536476        4.15745621165572      -1.621883760495624E-002
   7.88397441625244        7.84226053326756        3.91892086558439     
   4.14273917394501        4.20529396721324      -1.203791497219103E-002
   3.82424457218662        7.90064811251117        3.85206552991933     
   7.85364600627224        3.85450396509449        3.90989322863072     
   3.88525774078000        3.77251152572494        3.96252578177318     
   1.97065170362778        1.98283189106867        1.93585056091695     
   5.99013898667049        1.98386873220500        1.99026310854404     
   2.02814906806020        5.99893204705702        1.93569779741389     
   5.99367715815073        5.98126718130327        1.93884175336811     
   2.00651477037367        1.96352926452460        5.87903299164085     
   5.98503156950162        1.95368536160244        5.85541269573666     
   2.03665360212960        6.01599339899543        5.81799508824556     
   6.02800799011079        5.96474974999620        5.81973046949574     
   2.27701806154021        1.47605895150064        7.77539169375484     
   1.65536710640818       8.387233570457490E-002   2.34074217724448     
   7.93466897269590        2.28715999946364        1.69115735281162     
   5.50163155492599        2.22709026484010        7.79904788696079     
   6.33647627018538      -9.587861739854589E-003   1.67815474932469     
   4.07047080251282        1.60127049963767        2.25137005036922     
   1.66428387826440        6.27347820641553      -2.495869132535936E-002
   2.31375802954497        3.89985201167898        1.56016797961250     
   7.98527064613767        5.65378462704196        2.23326073933133     
   6.33454688784351        5.59520806045961        7.76293914145375     
   5.71636960444743        3.93317932325961        2.36315063988419     
   4.03118347092735        6.32753452147459        1.63024524576688     
   1.81203261861663        2.40454658906654        3.97485594737384     
   1.82099008854238       1.677517335464636E-002   5.46987030811961     
  3.334148723819625E-002   2.15609544775949        6.28380175509700     
   6.50434409931028        1.72629542194534        3.96574694116237     
   6.22596989240318       1.566310053489377E-002   6.24215780094968     
   3.96923587475126        1.67482601665097        5.50078919083911     
   2.37245693105684        5.68223309362843        3.90047499313720     
   2.24974236444498        3.92019301600745        6.28811636408740     
   7.89816254161082        5.77189554358374        5.49407127491271     
   5.68931191754544        6.34978279421600        3.89716204274596     
   5.78408146013631        3.82223057333933        5.49541658336824     
   4.09420299911365        6.15832605954328        6.17947057310205     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.246941624282     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.080037180679201E-002 -0.526136515149359       0.388139328824067     
  0.114761134991241      -0.483489061067334       0.486420779287299     
 -0.168069904836990       4.546178043362480E-002  0.187134279673503     
 -7.290299876925523E-002 -0.238931170795653      -0.333236324968775     
  0.142182561570644       1.931039200793706E-002  0.271587244974978     
  7.289001163435775E-002 -0.209889633868573      -0.393262143901597     
 -0.155333940860128       9.390541725584066E-002 -0.165926707645140     
  0.140643297672377       0.236543836029602      -0.391164794150088     
  0.504447616893768       9.322583180953845E-003  0.261234796970607     
  0.128383063032663      -0.308864463729440      -9.447143960094752E-002
 -8.466472295014166E-002  0.209395693170513      -0.151007189292352     
  0.335372163344812       0.192529713198814       7.739439405314269E-002
  3.138611444406774E-002 -0.149324810482329       6.575680329734475E-002
  0.239630902921425      -0.297419269921413       0.393717312262620     
 -0.166877172161033      -7.943642249906330E-002  0.323899347667932     
 -0.556668621238882       5.497571273416508E-002  0.227840017904500     
 -0.372159629491042       0.232937468339820      -0.385108276493093     
  0.143916175515735      -0.141864797067142      -0.123733803515427     
  8.442637758760721E-002  0.125747007985054      -0.250398717014740     
  0.290934317941368      -2.324845477357644E-002 -0.315572292011632     
 -0.189576218330169       0.292407925689230       2.407955653008795E-002
 -0.112963647936166       0.192292592440216       0.352696677256018     
 -4.401450225501359E-002  0.127762104751402      -6.672876272162363E-002
 -0.107868132231314      -0.108099813593176       0.329806797731596     
  6.081143262811973E-002  4.346753615833075E-002  0.272730457855603     
 -0.444907470085223      -0.100860751477440       0.104289881198417     
 -0.120506827480222      -0.174542223390613      -0.292084992712074     
  1.803151635160653E-002 -0.174839742331674      -0.176990923138178     
 -0.273706139419753       0.190107145549990       0.151277002666269     
 -0.266424397012995      -0.253929042908075       0.263897613743584     
  0.453650684845020       0.292370902936167      -0.332295124181351     
 -0.330042821855383      -0.129613039368053       0.187031035756907     
 -0.159976669188489       0.304321416806450      -0.267785878927232     
 -2.981700188275848E-002  0.250634661180473       0.130443958155842     
  2.623622779959317E-002  8.706227941478444E-002 -0.266060515498005     
 -0.110656019189091      -2.983327453966629E-002 -0.558038148431354     
  0.573309207357369      -0.139410994056006      -0.107733187693050     
  0.264940595172217       0.154312275526169       6.604251458013580E-002
 -8.233171253561385E-003  0.341159910826789       0.171786860735968     
  0.125390226997664       8.667030317538510E-002 -5.178074870774708E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.03617503377308       -20.3780613408266       -2.29017002214410     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.0182533050820        10.8907178170329        2.07380246883772     
**************************************************
     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
--------------------------------------------------
  1.900187284066501E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97594410169528      -5.748907378533447E-002  3.161755815689649E-002
  3.559726857852666E-002   8.06039785492584      -6.417073876284581E-002
 -2.711115708574350E-002 -2.963279852837705E-002   7.79606063383889     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.121473543062125       0.205101144096723       4.708333391350995E-003
   4.18440320871102       0.105984059282766        7.76042048673111     
  0.242529330914511        4.15849959153151      -1.537122328523102E-002
   7.88634237998938        7.84467914136444        3.91162739446785     
   4.14592524942025        4.21150722832772      -1.445634025773547E-002
   3.82502546364954        7.90375892863631        3.84936319111458     
   7.85358593829807        3.85356353443502        3.90386655383135     
   3.88231944974366        3.76819855816590        3.96065794446299     
   1.97581664233578        1.98539930795999        1.93699825410945     
   5.99307988055306        1.98106062410305        1.99013337454936     
   2.02614083946076        6.00196609451511        1.92741340746533     
   5.98809661793524        5.98792797320534        1.93930872089951     
   2.00501648542111        1.95715270051833        5.87875880089191     
   5.97893294681596        1.95913088864778        5.85319904135746     
   2.04072490139243        6.01464805276489        5.82407150316156     
   6.02454829746185        5.96970032228481        5.82400353535138     
   2.28040220426390        1.49220137469808        7.77246853687602     
   1.66413778529561       8.238909966857935E-002   2.33761648426542     
   7.93825831087794        2.28731712493173        1.67941199336367     
   5.50867761216410        2.24196521934881        7.79918659385718     
   6.33542973003966      -2.614474786513551E-002   1.66696168015241     
   4.05377569778242        1.59994454088107        2.25173659226422     
   1.67709714536184        6.28204665454804      -2.111758844043779E-002
   2.29663177615185        3.89729057485318        1.54499580115160     
   7.98329047822217        5.65995695869322        2.23198572436190     
   6.32069993264846        5.60474637202860        7.75695695062782     
   5.72321688394636        3.94540366464754        2.36136225534360     
   4.03776023574075        6.32358419862331        1.61053621571079     
   1.81511078206163        2.39964585514835        3.97615945666407     
   1.82388119398264       1.811521859400823E-002   5.46771768972172     
  3.573942859456373E-002   2.15000022816066        6.28506169293200     
   6.49968316523217        1.72799602910858        3.96853095406537     
   6.22601543818823       1.902023172375825E-002   6.23297236312833     
   3.96789929815737        1.68894288176972        5.49196069486824     
   2.37675032692865        5.68993977310826        3.89019633153919     
   2.23699105633150        3.92333231981397        6.25608858048385     
   7.90555403284852        5.78494129327561        5.47941487514550     
   5.69017458108565        6.35602904754522        3.88138161285174     
   5.78479237668984        3.83683052594749        5.48750779758396     
   4.09517948418484        6.16061275337995        6.17608342322988     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.268120296736     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.378846995632131E-002 -0.506799520262736       0.317595742570256     
  0.111136383416021      -0.458346796998587       0.540624769227312     
 -0.238048517549083       1.558637231578978E-002  0.143176090391412     
 -6.678616462583750E-002 -0.254600600922209      -0.273178433364121     
  7.337138517578630E-002 -1.834809382489699E-002  0.243388382187441     
  3.265303671093287E-002 -0.209375109566942      -0.407115619841831     
 -0.140822711015686       0.156141436276996      -0.118637059449184     
  0.146633360899204       0.297180811955841      -0.391116893851247     
  0.442663729872553      -5.515941849544854E-002  0.230135883378495     
  2.359947905499622E-002 -0.231490352375666      -0.117463299718870     
 -2.881449939551893E-002  0.215216725177226      -3.822611159205875E-002
  0.412143955050616       0.118976105650274       1.292662044097768E-002
  1.518546079731615E-002 -9.350104462903824E-003 -5.509970575706998E-003
  0.348385091801699      -0.245653468165451       0.376750758284061     
 -0.201630558503191      -4.982606240244389E-002  0.105793310246294     
 -0.385145392655691       7.983221887832020E-002 -1.875301167380026E-003
 -0.339261219099133       0.143658795906439      -0.420753780794337     
  9.512780404252505E-002 -0.136930091993235      -0.129820347328743     
  9.337543187244567E-002  6.406277326672437E-002 -0.178618891822540     
  0.239323787565552      -9.717919640377291E-002 -0.386712689441919     
 -0.202844740308672       0.357043017128646       6.082491021563236E-002
  5.011030801942907E-002  0.233266442279786       0.314936291427652     
 -0.111120230567796       9.721753102453454E-002 -5.100306611527432E-002
 -2.612608144075446E-002 -1.965778243203349E-002  0.363709890312244     
  7.937616465925497E-002  4.113913184472168E-002  0.227382262729208     
 -0.319984993206073      -0.172880583692217       0.210906642002786     
 -0.153884130536371      -0.177463891942227      -0.306263384431000     
 -6.870147447134312E-002 -0.155112750236455      -0.121202124160394     
 -0.343393572823427       0.187223767566993       8.861190622315100E-002
 -0.238495923296879      -0.256493062546596       0.297416879988991     
  0.458807219036371       0.320120318998942      -0.319207828466586     
 -0.300380725946185      -0.142883266749419       0.132190446079741     
 -0.213236120675436       0.293254931981174      -0.220737408402815     
 -5.704237199010044E-002  0.176119859532006       0.186524607836902     
  4.468697967971585E-002  8.130104029312774E-002 -0.275120522805847     
 -2.631304361775852E-002 -2.761425734743340E-002 -0.372723860905702     
  0.437052557762519      -0.157572406193721      -7.371428418396025E-003
  0.247633894146902       0.175425904917362       0.166217099059106     
 -2.367287671085273E-003  0.239037757993237       0.210207407402612     
  8.731782301732972E-002  0.103787569807894      -6.376210031954235E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.9954423026100       -22.1519295808158       -2.77512773568803     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.1923618814213        10.6691332307116        2.56500316819711     
**************************************************
     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
--------------------------------------------------
  1.900187284066501E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97630090261289      -5.635005326900036E-002  2.884338593125513E-002
  3.561208872211163E-002   8.06398831666237      -6.389983966634889E-002
 -2.710473528570595E-002 -2.962577942896333E-002   7.79421398663333     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.122048020300315       0.206908613867448       1.126989053965573E-002
   4.18524629892770       0.107078619489894        7.75188434942368     
  0.245733472827490        4.15927031891020      -1.408588035626175E-002
   7.88874364067145        7.84651230558758        3.90469109334522     
   4.14906611894281        4.21805500797031      -1.629105556022687E-002
   3.82558830215456        7.90656424691037        3.84659224416799     
   7.85365312276626        3.85277568204951        3.89794514155714     
   3.87897938040239        3.76391579675002        3.95864491884360     
   1.98315738177952        1.98804098823212        1.93980353399589     
   5.99678884292222        1.97801726616716        1.99013218001243     
   2.02381326069642        6.00623405907137        1.92011484241397     
   5.98431450032146        5.99456243242146        1.94041518605138     
   2.00365933437682        1.95081748115847        5.87882722683918     
   5.97447446977609        1.96364060579034        5.85460860775545     
   2.04423809326821        6.01170660003080        5.83211801596484     
   6.01885125807911        5.97398924352661        5.82843527728958     
   2.28067893458072        1.51222549344920        7.76662504309209     
   1.67360839923125       7.777493875710562E-002   2.33258710771032     
   7.94415999343758        2.28861493325602        1.66455384105099     
   5.52118250978289        2.25386470842782        7.79428905922739     
   6.33065406116705      -3.862054893311964E-002   1.65838640423785     
   4.03713061464852        1.60047737978753        2.25819321719860     
   1.68833215585187        6.29219556056665      -2.088760206397946E-002
   2.27997468233452        3.89408741270292        1.53696433053877     
   7.98199826325482        5.66831740091368        2.23445380629547     
   6.30219199644679        5.61360246653958        7.75422079846780     
   5.72966304103387        3.95644710681588        2.35425662687300     
   4.04346728947018        6.31816452082625        1.58892119530702     
   1.81397425876731        2.39772587472268        3.97588592346557     
   1.82256113151143       1.715536229555690E-002   5.47090350059793     
  3.989474051350066E-002   2.14759610684459        6.28211345707128     
   6.49214117585264        1.72586530137884        3.97464777537943     
   6.22342622460744       2.626696581840916E-002   6.22014599666351     
   3.97151539399139        1.70633516043301        5.48622208831191     
   2.38324425643706        5.69890963530761        3.87943377652094     
   2.22446840992349        3.92495540945995        6.21747859501331     
   7.92042124318365        5.79763273656355        5.46534018894687     
   5.69350308960190        6.36528367952300        3.86973887459072     
   5.78331800113616        3.85689554161151        5.48353990407426     
   4.09561634499402        6.16499081644719        6.17282218659880     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.296658456842     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.031143447623939E-002 -0.457331840333326       0.229169537178479     
  8.172620383897461E-002 -0.416297455870581       0.579699833344938     
 -0.304401840792802      -1.956264352279243E-002  8.919656011955260E-002
 -5.854889623637943E-002 -0.271413459572646      -0.196281348018374     
  1.866473718454484E-002 -7.322255028437945E-002  0.215341052498798     
  5.066140647880544E-003 -0.207417232797519      -0.384503012287501     
 -0.127593664888798       0.209643827012921      -5.600902509586400E-002
  0.153970121567210       0.352580672300034      -0.390526728716436     
  0.342702776961634      -0.126727898195696       0.178633128994256     
 -6.430350260255048E-002 -0.154829723546457      -0.127475134876015     
  3.460681175135092E-002  0.207401345628785       6.536508617684428E-002
  0.452762235961439       4.487632166332055E-002 -4.159929429191187E-002
 -2.236536670735406E-003  0.147687017093900      -0.112953253254089     
  0.452467397585717      -0.133955853158102       0.296583020052948     
 -0.229885504136150      -9.490824722596214E-003 -0.159395617909493     
 -0.132865788794387       0.106589763733629      -0.223459644892941     
 -0.262845389275490       2.697912741893275E-002 -0.395470326422645     
  4.868728577005923E-002 -9.703827381749909E-002 -0.134456610200571     
  9.951253818622190E-002 -9.802659713410725E-003 -8.697453616373603E-002
  0.158965294710704      -0.148387597168292      -0.436277226929032     
 -0.192787012113450       0.411598146367383       6.995639305950266E-002
  0.185760975160942       0.270940886437558       0.236125937998282     
 -0.175720254818738       4.332781778707891E-002 -1.727114496891902E-002
  7.180961820824255E-002  9.552922700212561E-002  0.354265600974060     
  8.514617465124318E-002  3.966666648503690E-002  0.155834032515007     
 -0.163717536128341      -0.231328687836879       0.277375611126118     
 -0.184870884177187      -0.184784228997891      -0.290658476776760     
 -0.137166506802014      -0.124847659486732      -4.931559514521611E-002
 -0.378031018082876       0.138088547984439       4.323870884329152E-002
 -0.173999095117611      -0.220402484047634       0.295199636210116     
  0.386777719233204       0.326538615957143      -0.288339652730927     
 -0.262894732168846      -0.105159406145228       0.103069348663179     
 -0.235623839243126       0.223104689631062      -0.124745478663788     
 -0.106363513268094       6.939510360567289E-002  0.217962143639737     
  6.887312501564355E-002  8.088455440122509E-002 -0.228534984294607     
  5.911107926239623E-002  8.076867681374444E-004 -0.138351912879384     
  0.222912279605669      -0.175362403864917       0.108520019290425     
  0.216567645818560       0.185525026387975       0.226720468800186     
  2.012765352901233E-002  8.400430812949956E-002  0.230126762455028     
  2.155830995900970E-003  0.115655246262903      -6.836979479193038E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.6534035250249       -23.6835462050377       -2.96799932278275     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.3947794288914        10.2729109012077        3.13827614790228     
**************************************************
     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
--------------------------------------------------
  1.900187284066501E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97692603899977      -5.395932913558301E-002  2.529811951184581E-002
  3.561974536790247E-002   8.06683222042323      -6.250580162223188E-002
 -2.710126543291075E-002 -2.962198684096972E-002   7.79321619879647     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.122737606741437       0.207716766726691       1.850642098475064E-002
   4.18659339949053       0.107840693336170        7.74573036553495     
  0.248679319396741        4.15946381194540      -1.214000959069601E-002
   7.89144686869015        7.84805178258066        3.89847795305465     
   4.15294315069742        4.22464093618067      -1.780377198279424E-002
   3.82610728153461        7.90898522816819        3.84441511569579     
   7.85380405486438        3.85285749428624        3.89188452852212     
   3.87626911203553        3.76064079038050        3.95649266651849     
   1.99178147069696        1.99032992387889        1.94406628080876     
   6.00109842621536        1.97583555557409        1.98980614862434     
   2.02242041684922        6.01092530569880        1.91480688942815     
   5.98328580450311        6.00232868223916        1.94198783262843     
   2.00269746942240        1.94466765093035        5.87784305531383     
   5.97256522346937        1.96825499075106        5.85741725665860     
   2.04730721236536        6.00738428778646        5.84046812984960     
   6.01307004687590        5.97876987930773        5.83277473455685     
   2.27809706039121        1.53197540121050        7.75943268049683     
   1.68491314999141       7.225928703145802E-002   2.32593571624510     
   7.95284984305396        2.28855778014206        1.64603568523184     
   5.53831463359709        2.26501999029142        7.78373610228001     
   6.32239688533367      -4.411417332732074E-002   1.65323870798542     
   4.02130506943436        1.60492947699603        2.26838466151764     
   1.69613572341255        6.30268759417799      -2.330967465694741E-002
   2.26319036949278        3.89265882076213        1.53684762060178     
   7.98080964251196        5.67659016934948        2.23828557872964     
   6.28105313705016        5.62081251772849        7.75421225773153     
   5.73431101670261        3.96695452305170        2.34227230427579     
   4.04692526962679        6.31213033669552        1.56811236408650     
   1.80749037574566        2.39972912599316        3.97512434636279     
   1.81857879935270       1.484162710878478E-002   5.47896923734078     
  4.558437495079350E-002   2.14905370349820        6.27852528759353     
   6.48134415637526        1.72210189243707        3.98236761061068     
   6.21760685322869       3.468501044945622E-002   6.20669810098269     
   3.97921654479405        1.72542572790942        5.48447399030701     
   2.38972348171942        5.70958916116560        3.86913235120250     
   2.21308098807415        3.92699707815615        6.17688188437112     
   7.93946918578622        5.81052540442790        5.45383184740413     
   5.69918599526305        6.37935978789063        3.86152340411723     
   5.78031638162899        3.87893138290590        5.48370746273741     
   4.09685347689139        6.17310441671666        6.16817299219918     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.311624660630     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.481277555565263E-002 -0.378922357713113       0.129265566226210     
  3.351536393404865E-002 -0.363429648291000       0.590226539351286     
 -0.359404349948511      -6.260069381420230E-002  3.831153745099187E-002
 -4.594983990253439E-002 -0.277281540540762      -0.111523022091826     
 -2.364727704845202E-002 -0.133787760243038       0.191040027723504     
 -1.033862386856868E-002 -0.198640722876654      -0.332808724974433     
 -0.109718230270929       0.255309693639737       1.394099701621614E-002
  0.149226183468218       0.395529988198175      -0.389603378472203     
  0.219703120855943      -0.179887345728506       0.106649115099743     
 -0.135085864967682      -7.696818901425867E-002 -0.143747004149639     
  8.269564193367140E-002  0.188269898125640       0.135535616490876     
  0.440838798757725      -2.864499528790172E-002 -9.141937607151655E-002
 -2.121576277118651E-002  0.307501399472847      -0.205204762006064     
  0.528967151770057      -1.939427006580643E-002  0.198596143524483     
 -0.247203734540295       4.798102505275937E-002 -0.416193196834595     
  0.119818278352057       0.140480159224565      -0.410669035465869     
 -0.154977299420664      -8.709588145060354E-002 -0.346679736669508     
 -6.617941298764780E-003 -5.508943840096117E-002 -0.123410777788797     
  0.100290929396841      -7.644374150653406E-002  2.175582843466617E-002
  5.988255439852869E-002 -0.185562331228366      -0.464621495376989     
 -0.162135110868289       0.433732082170436       5.176422295662913E-002
  0.284151838378951       0.299941585856952       0.139425802972367     
 -0.222135152854818      -2.197219702406690E-002  5.041525032841156E-002
  0.180439399717904       0.206415546005239       0.304750451964351     
  9.154488143405196E-002  5.641651769358699E-002  7.846166029280238E-002
  1.159944064723279E-003 -0.263925891693218       0.334368701491849     
 -0.202910942211442      -0.197759404470507      -0.246700748350210     
 -0.174259511631124      -8.704427250606304E-002  2.967799232094170E-002
 -0.369262069744936       4.856265440884590E-002  2.538104596419036E-002
 -9.444187562617784E-002 -0.165511145324228       0.252600480754866     
  0.247289711009430       0.305858992666826      -0.264107523311193     
 -0.205386627179185      -3.960007573491743E-002  0.117279085664162     
 -0.217669210548056       0.136003675425722      -7.642716062846500E-003
 -0.169412194469080      -4.684731288943998E-002  0.220982591748738     
  0.101388539948157       8.016776151573828E-002 -0.161381819038720     
  0.141611131717002       3.578712008638968E-002  0.112926088357235     
 -6.528907470099602E-003 -0.199164147256209       0.206101238914566     
  0.189223291281720       0.168869937731500       0.236921768742221     
  5.382120790489223E-002 -6.403003412564962E-002  0.217830787217180     
 -0.120551157187701       0.112636322799882      -6.018422770725063E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.7731492923575       -25.0521818079355       -3.11833120807469     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.5420745625979        9.73291054819720        3.71095961777408     
**************************************************
     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
--------------------------------------------------
  1.900187284066501E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97732141054503      -5.166716840090966E-002  2.161069205632885E-002
  3.562018489515246E-002   8.06827971349766      -6.079721731029573E-002
 -2.710052233313663E-002 -2.962117462460466E-002   7.79300251367439     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.123469514647518       0.207372154326014       2.559449740228336E-002
   4.18775344164476       0.107739466315410        7.74117798160521     
  0.250752694101981        4.15887224351286      -9.598385426151851E-003
   7.89368769157792        7.84741792753303        3.89282008579623     
   4.15669701476570        4.23019896275799      -1.840580394452963E-002
   3.82663389302085        7.90979178917602        3.84156678993093     
   7.85362884437196        3.85229795255638        3.88585553461294     
   3.87347291524552        3.75766954628703        3.95412159746645     
   2.00116413499074        1.99193131185366        1.94752010228548     
   6.00522674748448        1.97273364622469        1.98838110957749     
   2.02254062459209        6.01570753321433        1.91017707277405     
   5.98415971347632        6.00930624663445        1.94318724134052     
   2.00227427786451        1.93960371916094        5.87637857200817     
   5.97147201022481        1.97256005224228        5.86205313059613     
   2.04978025490540        6.00163562895627        5.84762134170956     
   6.00713703699312        5.98255624947928        5.83642299012954     
   2.27432946082940        1.54991411711249        7.75020710560306     
   1.69671028351424       6.518168221736871E-002   2.31807649602711     
   7.96367731238841        2.28571548730570        1.62610657683258     
   5.55768535608771        2.27398508314545        7.76887446134986     
   6.31049722672316      -4.345932181324900E-002   1.65157560580710     
   4.00855369431593        1.61248673395330        2.28077882587712     
   1.69994953134149        6.31098847599797      -2.600441691313144E-002
   2.24904473195273        3.89434664880786        1.54310498544204     
   7.97887578166884        5.68406168877745        2.24248956947828     
   6.26072833864435        5.62485296867298        7.75942111058066     
   5.73543006697690        3.97433468372381        2.32579356154187     
   4.04887243801869        6.30275651878527        1.54881480379142     
   1.79623500999829        2.40035474371220        3.97327957333546     
   1.81077165772899       1.181692673329926E-002   5.49084850190234     
  5.105225707848636E-002   2.15506424634685        6.27420041718477     
   6.46669905036729        1.71771092246574        3.99044875918921     
   6.21136793442970       4.334211315937168E-002   6.19316787514613     
   3.98868606849831        1.74241329905064        5.48695978543884     
   2.39873912915654        5.72045095366301        3.86121019428615     
   2.20551663095313        3.92931868869016        6.13997451903085     
   7.95716763964213        5.82099665559747        5.44595938352263     
   5.70809703269374        6.39404475122694        3.85848296720092     
   5.77580703944720        3.90029076380192        5.48694856018320     
   4.09404521625951        6.18240031263704        6.16203673234534     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.309284777744     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.526037757496018E-002 -0.282750534451928       2.612169165721955E-002
 -2.314528284084502E-002 -0.307200696175162       0.578862735648005     
 -0.399560135255633      -0.106773298098211      -2.005408538638106E-003
 -3.597283294722205E-002 -0.251063848096830      -2.445469015500112E-002
 -5.145752003687869E-002 -0.196913747833490       0.171605491246377     
 -1.171472180858941E-002 -0.182090695873321      -0.256437386957333     
 -0.100647788877641       0.276212386726339       7.961894120383527E-002
  0.144164548991260       0.418862380689465      -0.392793389327024     
  7.876055957314698E-002 -0.211119156167841       3.263256771076979E-002
 -0.191066081122518       1.859751598162942E-002 -0.146050827093203     
  0.110356588009783       0.151015102678796       0.193278806972548     
  0.394153958314869      -0.106365510716847      -0.124315086155937     
 -5.503153463201031E-002  0.439470948800316      -0.293091044771338     
  0.596230382174857       7.976090160253918E-002  6.062470202598932E-002
 -0.267581799658302       0.121221589324872      -0.624594364919937     
  0.320995219104313       0.175488014734030      -0.533264577838080     
 -3.465113379842241E-002 -0.186378822517188      -0.275746315882565     
 -5.434653735644386E-002 -1.125417624438982E-002 -0.109526622282446     
  0.104446599649244      -0.125690746651171       0.121726699750852     
 -4.426268904187924E-002 -0.209240420358552      -0.457249859530534     
 -0.119206631536009       0.447516083248821       1.286262166541885E-002
  0.318126175391132       0.306598316181625       4.058611865040596E-002
 -0.250832685463401      -8.259442794122741E-002  0.103976438802511     
  0.271922815585042       0.282652214459854       0.238402425250859     
  9.983290778585005E-002  8.015141168649054E-002  1.534247139863412E-002
  0.144566681878416      -0.258338155115273       0.332343987588059     
 -0.195653158957089      -0.242903568451165      -0.179565625917482     
 -0.182786590534405      -2.822178086011303E-002  0.110433761250750     
 -0.322351138732854      -3.846943276816973E-002  5.114668575392495E-002
 -8.006308852974871E-003 -0.100352450366315       0.185451586993849     
  6.604064409597127E-002  0.268192679240813      -0.245784129969016     
 -0.127044682044083       3.363256668457052E-002  0.164568375806626     
 -0.186591827439985       3.562373405857047E-002  0.125472712352360     
 -0.218233011711734      -0.154327016508748       0.203269949939841     
  0.116990355703065       8.268857678392909E-002 -0.104661370912475     
  0.200180091488015       5.462603292846213E-002  0.328811365848298     
 -0.173697612624321      -0.231083935838380       0.278135541103819     
  0.149247982989943       0.138729347585939       0.184780109429192     
  8.662700828738439E-002 -0.193733177788601       0.185248295352992     
 -0.211744667049451       0.107520051663089      -3.503217857278611E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.6566994303809       -26.1425005629062       -2.69865478206156     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.7247369643859        9.08376229587352        4.08365416240484     
**************************************************
     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
--------------------------------------------------
  1.932213638257527E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97476413243498      -4.057380537885202E-002  9.878441855991803E-003
  3.558186894856743E-002   8.06523491587929      -5.358715390960830E-002
 -2.709243885620705E-002 -2.961233929394898E-002   7.79067803610728     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.126550852759773       0.202275994365110       4.655933376119115E-002
   4.18996286741665       0.103686685725335        7.73166160345413     
  0.249908333994796        4.15417155500384      -2.944038824586547E-003
   7.89878316719990        7.83545495582028        3.87585097866828     
   4.16627036564347        4.24337813763902      -1.490081517586405E-002
   3.82508312618257        7.90082679807750        3.83172100112387     
   7.84870956469574        3.85226084853249        3.86839123797850     
   3.86377878753765        3.75195835782545        3.94052198791720     
   2.03133415524136        1.98687174630283        1.95593758553416     
   6.00910484709209        1.96632001555737        1.97766951280383     
   2.02845080191160        6.03234697146023        1.90593310105540     
   5.99331617104734        6.02792282917842        1.94413091109120     
   1.99698329767630        1.94175278277296        5.86048313536660     
   5.97735233183211        1.98872806359387        5.87901987007962     
   2.04919191271740        5.97967987468285        5.84533431255915     
   5.99742062858384        5.99675238836091        5.83731496816706     
   2.26738203357603        1.58393876266978        7.72413831208934     
   1.73031062990549       4.041272891533845E-002   2.28386304692325     
  2.778546095275513E-002   2.28561459658301        1.57283757693149     
   5.61405201780953        2.29009758275337        7.70832855730346     
   6.24402705506128      -8.302169108428613E-003   1.65536997038664     
   3.98623876545314        1.66816454712789        2.32171637531394     
   1.68210669124235        6.31157638732406      -2.797278353293589E-002
   2.22755760449880        3.93195252485249        1.58080528363146     
   7.97129806674596        5.71545765878414        2.25372031636820     
   6.23862726928678        5.64330772530337       4.973371490009249E-003
   5.71551986764212        3.97683602190894        2.26495560853111     
   4.05037734154337        6.27111177106009        1.50146961241194     
   1.73498032507548        2.38864797194882        3.95585761409038     
   1.78243897669761       4.981928767908453E-003   5.55484166002527     
  5.634072492908750E-002   2.19664743795300        6.24518404857567     
   6.40568828438095        1.70902677325375        4.01454385777112     
   6.18660268887811       6.332533133055684E-002   6.17685824372339     
   3.99759771173809        1.78237035478029        5.51019000672348     
   2.43165367983470        5.75828637880592        3.84474106325449     
   2.21426435619745        3.94768193416426        6.07740718881467     
   7.97639195841218        5.83486735801292        5.45265983262467     
   5.74686291654983        6.44828534629391        3.86773393986942     
   5.76124394978976        3.94752713335288        5.51194351587402     
   4.06164636274191        6.21842731231435        6.12815547666144     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.298495374373     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.121184140735213      -1.615080323404620E-002 -0.292903702638715     
 -0.201706445449063      -0.137234205263909       0.370313756036191     
 -0.396894129145903      -0.200881395806670      -2.457480843972366E-002
 -8.362478732055677E-002  5.718275697403568E-002  0.257826387576623     
 -0.110169625044261      -0.388952529768212       7.743411588883321E-002
  0.154345572262859       2.101217940126658E-002  9.984653124282139E-002
 -0.248243933133850       0.207900808204274       0.228606425924946     
  0.242577878351374       0.344428544208924      -0.296735291650408     
 -0.293043838208410       3.445507648644400E-002 -0.271639281345848     
 -0.256622194667790       0.319956009690535      -8.011566300788057E-002
  0.118532397694950      -8.731397855659292E-002  9.730755142512608E-002
  9.956460538037740E-002 -0.275000875480719      -0.138427903008008     
 -6.683342768519693E-002  0.489744136384802      -0.198375092355847     
  0.533434756996547       0.173185974584889      -0.548883471697741     
 -0.314539979532011       0.455501701829573      -0.656402570026124     
  0.390949104425324       0.199860752479269      -0.468142692402834     
  0.165106180291507      -0.245026959830791      -5.108312601963722E-002
 -0.101970561269234      -2.350742427899346E-002  1.506170741653166E-002
 -2.443812386887163E-002 -4.685139916539183E-002  0.278468824233590     
 -0.305540702150345      -0.170321829952265       0.278736221425819     
  0.113888366632364       0.320111132386002      -0.145387994239232     
  0.234103177717679       0.158427950765446      -0.171062684522098     
 -0.223047963847504      -0.205736144231230       0.178456286018373     
  0.314601260515102       0.174093302940354       9.470803461092070E-002
  4.342452890286520E-002  0.131116455558674      -2.953734592506025E-002
  0.455060616182279      -5.833788119624402E-002  8.080573702080401E-003
  1.312670378702661E-003 -0.368555371479427       0.150972132339820     
 -0.111866726167684       0.211796426313759       0.385832835810791     
 -1.796373610316274E-002 -0.174378064798118       0.276576538875074     
  7.752507245107071E-002  2.301075580934573E-002 -0.225723663500005     
 -0.244962762282348       0.122771377510464      -0.132145701708233     
  0.214814541375716       0.152539881955938      -6.072064653155747E-002
  1.408998633584178E-002 -0.167872507827560       0.406293479595786     
 -0.303340804321238      -0.378342829452673      -5.389693423975289E-003
  1.050136208866001E-002  7.622636334161599E-002 -1.850336255601778E-002
  0.152596517560255      -4.028703522884978E-002  0.535817601139836     
 -0.219947616296155      -0.319415526252591       0.234165265519940     
 -7.723055282993548E-003 -3.547804345026900E-002 -0.172408313154731     
  0.124612076732993      -0.369949530882089      -6.416754941499589E-002
 -8.829243242576384E-002  5.366995001490925E-002  9.491322972839455E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.7986507787238       -25.9221781447959       0.570419971863017     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.0096187759084        8.52771744413668        2.88346340852158     
**************************************************
     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
--------------------------------------------------
  1.932213638257527E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97225506313667      -3.461349285187414E-002  7.318960658693942E-003
  3.555841273215756E-002   8.06139045717318      -5.168479798122352E-002
 -2.708803582880776E-002 -2.960752673565202E-002   7.78941190539691     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.128353204285178       0.199876036855146       5.208717789982450E-002
   4.18920880313368       0.102762867665546        7.72999289095711     
  0.247457235203510        4.15114734803096      -2.028060221292279E-003
   7.89834752532597        7.83161921340611        3.87173018145636     
   4.16791308698771        4.24649791851065      -1.249430213732125E-002
   3.82341473767268        7.89618355401686        3.82924654299263     
   7.84469481546215        3.85521289711646        3.86451964646010     
   3.86084929680081        3.75240736097220        3.93538219505216     
   2.03754074668021        1.98395850165148        1.95599962514454     
   6.00641999597555        1.96838147173305        1.97247203129813     
   2.03178960744344        6.03457682133574        1.90746803116445     
   5.99616983546453        6.03092695773922        1.94361936034144     
   1.99386252163843        1.94852790332961        5.85278993183356     
   5.98260835175801        1.99587464123972        5.88092916080399     
   2.04630489191034        5.97506330385069        5.83519754302831     
   5.99753876911370        6.00241688639532        5.83325027878728     
   2.27154376367859        1.58426814574456        7.72019195167648     
   1.73658621447672       3.325684817919770E-002   2.27192941307220     
  4.052470239983906E-002   2.26341795974220        1.57341536491898     
   5.62013062879662        2.29150488119152        7.69923688435858     
   6.22154867179946       1.077333569423414E-002   1.65781503461011     
   3.98500948319022        1.69016244614655        2.32904447516873     
   1.66829770368628        6.30390928920203      -2.284709015441065E-002
   2.22976518312844        3.95323447072233        1.59398411411806     
   7.96802547961325        5.72860959007878        2.25819350567019     
   6.23713536008233        5.63602747230313       1.527914867260075E-002
   5.70483401853898        3.96839010385260        2.24883734004734     
   4.04915431117036        6.26912774875231        1.49543755767014     
   1.71394765525805        2.37939448148240        3.94987188223570     
   1.77561441018846       4.324515487800999E-003   5.57285867909922     
  5.284290907544033E-002   2.21073268143740        6.23381682965997     
   6.39089209995184        1.71240123826461        4.01894527907715     
   6.18153012243282       6.001093279770980E-002   6.18292088340281     
   3.98814678839051        1.78352598187533        5.51765053300141     
   2.44137028450777        5.76864642167350        3.84218810891476     
   2.22381131318528        3.95550353985970        6.07816112974527     
   7.97061017082006        5.82894491844132        5.46494177663069     
   5.75582587722685        6.46520020505753        3.87274932949518     
   5.75733398568503        3.95044439477721        5.51779871306810     
   4.04806184547940        6.22952774867675        6.11900016738958     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.323411461330     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.147224301902975       2.992641308809674E-003 -0.361823707265322     
 -0.227457362291042      -0.106156159705328       0.269095815670715     
 -0.371737507821050      -0.176023011599209      -2.647689762953609E-002
 -0.121637933850975       0.148849865356085       0.322505118853742     
 -9.524930767014238E-002 -0.399378481973116       5.178944386101424E-002
  0.242234814502915       0.100540545652674       0.191917667236872     
 -0.292307605408744       0.154868934343665       0.260852098973533     
  0.286300250163488       0.260433625805654      -0.254122940885449     
 -0.318098734604819       0.137998733013413      -0.333059237573934     
 -0.252905415320882       0.371829437210086      -4.212446396497899E-002
  9.119326730391304E-002 -0.134853349455034       8.084129526560058E-003
  9.736144153474471E-003 -0.261946776349764      -0.129182494201530     
 -2.751670677672112E-002  0.370960276056590      -3.998564697156590E-002
  0.396855012880868       7.768800431312745E-002 -0.618947978197420     
 -0.327071141886475       0.534933755673705      -0.439076626548424     
  0.284817806024316       0.163201469840505      -0.334294860728578     
  0.111830702772085      -0.153651214307386      -3.336948070336072E-002
 -8.486808605872374E-002 -0.138655983570118       6.863123515804549E-002
 -4.282474722240517E-002  3.610884238329887E-002  0.267282623127269     
 -0.302957153746917      -0.139628341779438       0.457348999016596     
  0.185605278211462       0.263233171259690      -0.171288895936881     
  0.106297733323489       9.685874879771170E-002 -0.174619071714730     
 -0.175505035744787      -0.218496289201943       0.181578255190136     
  0.254312752281417       0.120735959985671       8.037941462340872E-002
 -2.800375830266023E-002  0.115625193043625       4.368358817123164E-003
  0.446840491401957      -3.589662778606646E-003 -0.114009566911819     
  8.008023934383159E-002 -0.358597204746455       0.249787013994969     
 -1.038878200589348E-002  0.226677678652702       0.428808967256795     
  7.825809294044063E-002 -0.150603993468499       0.323693504196548     
  2.637626894435145E-002  1.776933579198170E-002 -0.341358016959661     
 -0.200038185267658       0.100350427017903      -8.804645107549432E-002
  0.277396416005292       0.132537139309080      -0.181860502842495     
  7.921823903319958E-002 -8.582612090034900E-002  0.392532612119977     
 -0.255849834305662      -0.358748986047432      -9.368936088831788E-002
 -5.256119700956495E-002  5.911688016063465E-002 -8.410386764662414E-002
  0.102289603307318      -0.102067976004474       0.451239913965148     
 -0.139570473855027      -0.316023130627688       0.132608114385025     
 -3.504690559091497E-002 -0.104828874534611      -0.254415825368643     
  0.104405292438868      -0.301407074034579      -0.130529617652228     
  5.356741357662563E-002  1.655290535428872E-002  0.112462100399781     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.5980534186933       -24.0534654839097        1.62347130799044     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.2729257529456        8.69334309692685        1.87518818003903     
**************************************************
     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
--------------------------------------------------
  1.932213638257527E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95248775113909       5.280253517282882E-003 -3.277878816240233E-004
  3.540835371218395E-002   8.03295773074392      -4.438185306759213E-002
 -2.707799237714497E-002 -2.959654913041371E-002   7.78652381921532     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.140932617163354       0.186137430455923       6.799635028169901E-002
   4.17743408061165       9.949692428894909E-002   7.73388929226160     
  0.231271968837020        4.12643805353981      -5.105543583893022E-005
   7.88699060961388        7.82199295340423        3.86245440650750     
   4.17189638601350        4.25155780023305       6.999164449683677E-004
   3.81447381342350        7.87638921908413        3.82926560432253     
   7.80975387077715        3.87901764463773        3.86149941028901     
   3.84485906754801        3.76117898270611        3.91104027128142     
   2.04375073703885        1.98087168164391        1.94407967407064     
   5.97957703906865        2.00530031739264        1.95662748731836     
   2.04680994246374        6.03273880937709        1.91373410281627     
   5.99505078440191        6.03496533370956        1.94173572469748     
   1.97849140846989        1.99107685471115        5.82699547944600     
   6.00959534664089        2.02934258372502        5.86889338707019     
   2.00685164066177        5.97624405977567        5.78408604954739     
   5.99642836815839        6.03248577564689        5.81618114688714     
   2.29486773726435        1.57470362961720        7.74338008179180     
   1.78933175515423        7.99464761098648        2.20221643234817     
  9.233500139002276E-002   2.18172692231630        1.62367211383310     
   5.59428074597251        2.27895131936198        7.75373471734897     
   6.14333666314876       0.115119929765319        1.64920294518857     
   3.94944625790508        1.79172523870727        2.33314334636714     
   1.58771828307057        6.22925180787185       2.231269366862590E-002
   2.28162004031042        4.05778236273405        1.66858952570406     
   7.93644671087980        5.80736403056051        2.29617916050225     
   6.29962328231043        5.61413404179372       1.323401420756292E-002
   5.67868029824032        3.90623781972906        2.23159840442446     
   4.05478737748328        6.28861768761289        1.53320687246144     
   1.66966741562878        2.32850808142079        3.93685682679202     
   1.73875165611572      -1.538788412370094E-002   5.57627942123192     
  5.021929965846475E-002   2.27238725976958        6.18440683589066     
   6.37548153846965        1.74087525938009        3.99783338184801     
   6.17773108453872       2.939687685034840E-002   6.27059436609166     
   3.90453782584543        1.73796055670482        5.53629768603009     
   2.45593561881463        5.79961559455749        3.82934944563316     
   2.27180033700834        3.98543160104300        6.14048548986923     
   7.94077393638305        5.74803786807704        5.51555281270769     
   5.78185853786859        6.49529286043514        3.86024765919635     
   5.74002323507711        3.95063475455571        5.50982522967309     
   4.00290696712800        6.27299708675890        6.10070550497305     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.477995323861     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.442662714835176E-002 -0.150539171643935      -0.312184869074655     
 -0.183299759961923       0.148865129872555       9.694593588316786E-002
 -7.748690639323462E-003  6.291770610162979E-002  3.005706575559688E-002
 -1.102182109887969E-002  0.382419047965280       0.196824166253815     
 -0.181055075055524      -0.324506831021187      -5.119695034488431E-002
  0.293695401449680       0.329782789714932       0.268731095808539     
 -0.319083644862877       2.220086942229305E-002  0.213930263796784     
  0.241481873722676       0.141899335760630      -1.673609140534115E-002
 -0.264696554155739       0.243895508573565      -0.126369219055370     
 -0.185036313674289       7.983743228727817E-002  5.235977571612511E-002
 -0.186906193972931      -0.287362697902756      -4.315039529777104E-002
  2.655217981793299E-002 -1.592829068187086E-002 -0.177443621551575     
  0.184119990298563      -0.367524270757316       0.602617290673979     
 -0.493954097268391      -0.382035795900382       5.022741531530377E-002
 -8.375013285232771E-002  0.358623435973630       0.537574963166347     
 -8.864633051127065E-002 -0.239905978506108       8.948529772513754E-002
 -0.341958091503478       0.221611175530323      -5.727255496609741E-002
 -3.344790183406512E-002 -0.445456119262630       0.162696512545523     
  0.103571289074351       0.381929066060942      -3.180255546765126E-003
 -2.004488700173377E-002  7.977627413747394E-002  2.350118367912075E-002
  0.401794296487131      -0.108045077678929      -0.109255638718827     
 -0.328007763784332      -0.287811060524617      -2.602746255222067E-002
  0.118274923173305       6.927148663609259E-002  4.242299797641328E-002
 -9.099863387572996E-002  0.154563288151042      -0.129279386759084     
 -0.321156504928490      -0.185763380066157       5.886850262318279E-002
 -0.186877949156323       0.136334602069049       5.624421966298269E-002
  0.350265582006016       0.217792709696826       0.392173270354186     
  0.502268247206808       3.522073128598462E-002  0.138589095563340     
  0.253905753080416       0.126980118658085       5.559847225336239E-002
 -0.222579290807275      -9.032366628531574E-002 -0.265698362717698     
  0.428316372105614      -5.238912056700470E-002  0.149085676953660     
  0.121983311624779      -3.555206409582845E-002 -0.494524035773876     
  0.326611109618213       0.492308373630808      -0.217696605575611     
  5.403902363875671E-002 -6.872762568021400E-002 -0.394941257040648     
 -0.151487092420727      -0.152733146958340      -0.294762383941159     
 -4.437468326570376E-002 -5.099274335940551E-002 -9.275488547919228E-002
  4.546423285475376E-002 -3.065186775141577E-002 -0.297623330310975     
 -0.208133982721115      -0.206326887325368      -9.188798816312448E-002
 -7.402623709004770E-002 -3.466394448276044E-002 -0.153207558500855     
  0.484697787225624      -0.150656072705692       0.128036584899475     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.23404241885976       -9.59368818054522        3.72180573765351     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.8185000601625        9.65517376317449      -2.597427168689920E-002
**************************************************
     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
--------------------------------------------------
  1.932213638257527E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94731075408151       1.762160968663624E-002 -2.273088730721292E-003
  3.537280468128043E-002   8.02591081024813      -4.304641739168805E-002
 -2.707539975305509E-002 -2.959371536322997E-002   7.78577828649824     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.145227074462916       0.182656016550585       6.943814309835859E-002
   4.17378701166079       0.100422177539256        7.73551738286169     
  0.228127620344935        4.11955497583080       4.840087096038876E-004
   7.88360706676335        7.82403093702310        3.86144654193259     
   4.17185753305938        4.25206020570905       3.102384347330952E-003
   3.81331786473066        7.87478544490055        3.83158824850200     
   7.79848342087889        3.88740477529905        3.86173917722502     
   3.84129470898349        3.76454232100767        3.90406901868542     
   2.03989620405269        1.98351794043712        1.94025636807537     
   5.97135450595960        2.01817422904109        1.95309195261748     
   2.04819148202511        6.03080742215680        1.91391846920526     
   5.99126760013526        6.03622694506804        1.94080185557299     
   1.97759052103490        1.99653502361140        5.82711462406178     
   6.01233546447053        2.03463665071961        5.86349513231652     
   1.99512035710216        5.98344529395959        5.77900781888923     
   5.99582601679325        6.04069213187573        5.81419083223242     
   2.29250527014266        1.57937608079414        7.75583589767338     
   1.79538570037314        7.96434126815125        2.20445219836099     
  0.103216017430492        2.17423032504516        1.63618639787879     
   5.58315343630890        2.27877413973501        7.77157550650246     
   6.13889119710278       0.137173730607133        1.64261211061323     
   3.93029460317228        1.80582832004225        2.33116544633731     
   1.57150349414318        6.21002309789868       3.148395781038361E-002
   2.29434604117331        4.07912461299628        1.67820064936852     
   7.92886647477248        5.82549013654506        2.30838870879154     
   6.31533350559597        5.61941440776705       6.639389277803678E-003
   5.68121294888558        3.90321485161346        2.24430867535493     
   4.05992418895703        6.29880449912541        1.55065005575349     
   1.67336601337786        2.32014620046654        3.93144371785004     
   1.75979599379555        8.00118338341982        5.51989113237539     
  6.078407022308444E-002   2.28259629769160        6.18022043970019     
   6.37982367037668        1.74767525117583        3.98263368112343     
   6.18732765438671       2.980682293858786E-002   6.28646349557663     
   3.89192796194846        1.72345237365329        5.53203328512078     
   2.45120310801645        5.79920635915757        3.82009751428391     
   2.27877102492910        3.99360536664207        6.15669680487833     
   7.94095484903110        5.72661883158379        5.51547410210694     
   5.78153527234778        6.48915234928651        3.85212669784901     
   5.73376148231821        3.95611711361846        5.50122258891764     
   4.00146067527807        6.27721773298335        6.09882269280583     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.508256290770     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.394164122625579E-002 -0.177576080376206      -0.248186286577891     
 -0.141947304468371       0.191044555105193       0.106176910446305     
  0.109393751673672       8.568238571639110E-002  1.494744883385300E-002
  1.612534974212479E-002  0.371777176081580       0.106045906486367     
 -0.241491903191199      -0.265651852672662      -9.744295668004405E-002
  0.239374727980447       0.294155144487185       0.225289359390272     
 -0.246331716842656       5.025864345386355E-003  0.195339386939702     
  0.161676954004866       0.178614018590567       7.183780113152191E-002
 -0.267128093380209       0.210351585164268       3.212719185457093E-003
 -0.116814269936632      -6.210522742604006E-002  9.837242681961651E-002
 -0.227895979657212      -0.333574310218420       8.815783004739822E-003
  0.135797921002068       5.394228864441020E-002 -0.164800542902706     
  0.202586865405078      -0.371064283748725       0.569578614894882     
 -0.576261918117909      -0.371695510261936       0.142078962664525     
  4.487580771255096E-002  0.163607985302664       0.583363506718249     
 -8.831038358411718E-002 -0.354360993946920       7.736985069763840E-002
 -0.329204391860396       0.182618179239177       8.770133923706944E-002
 -6.071542656036977E-002 -0.274153157133595       0.130650886766395     
  0.183062203642652       0.392014075583337      -8.462068986222562E-002
  1.942309045430120E-002  0.136965302974236       1.016128668266380E-002
  0.373451235941954      -0.170430642675848      -8.823675712403625E-002
 -0.321515029552443      -0.326095359739480      -3.477869114250288E-002
  0.191944035463881       0.199220901484398       6.963479575399583E-003
 -0.116842177450241       7.070525889573778E-002 -0.187083843938247     
 -0.336712360426916      -0.251415705162439      -1.152935606930409E-002
 -0.359164435333910       0.146979267663954       0.178794252494516     
  0.338424249740481       0.306727078393900       0.293257575981169     
  0.494691556547389      -2.345675071802381E-002 -6.789038002660330E-003
  0.217486354044033       0.173285050458829      -0.186948899937430     
 -0.203029994820766      -0.208175944807037      -0.125063145348260     
  0.467320577228244      -8.954378838208256E-002  0.160273932063349     
  3.093532965220111E-002 -6.329305618928759E-002 -0.590740358110739     
  0.298105409250498       0.565670362152655      -0.350691964203110     
  3.754153616380008E-002 -2.733000538796673E-002 -0.348448665194487     
 -0.111322111049726      -0.173516766009755      -0.185819649999540     
 -7.688058693096846E-003  0.101965985002115      -0.170495960322208     
 -1.681583637036302E-002  8.499574057460221E-002 -0.294846753728013     
 -0.231560098732856      -0.149829953018223       2.188772380405971E-002
 -8.456604902288010E-002 -8.831640062937331E-002 -7.929147214517970E-002
  0.441496810147507      -0.112545079704955       0.143439948942584     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.05761993245864       -4.85938220680382        4.71453458604472     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.5272834192371        10.1313358995285       0.250071808651450     
**************************************************
     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
--------------------------------------------------
  1.932213638257527E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94225064734247       3.142655330278746E-002 -4.062412176928220E-003
  3.534105758305772E-002   8.01938063025004      -4.215424694797365E-002
 -2.707566742177191E-002 -2.959400792813168E-002   7.78585525708079     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.149955016031080       0.178853603673526       7.039430295504909E-002
   4.16976469477473       0.102461675676421        7.73851286821091     
  0.225416976391358        4.11285979579043       1.150297762015394E-003
   7.88048962537153        7.82886700092547        3.86116343872560     
   4.17156573704147        4.25298303998783       4.807380992285049E-003
   3.81294432931404        7.87488670260799        3.83394240064017     
   7.78709089731897        3.89750539755701        3.86303689631915     
   3.83790117214405        3.76904714663988        3.89724437124915     
   2.03538788066563        1.98758850169324        1.93629360372099     
   5.96239293400915        2.03156171367381        1.95026407888804     
   2.04954046429935        6.02809475009315        1.91395834501260     
   5.98774927518458        6.03951833160002        1.93913916509134     
   1.97757965681477        2.00003509284524        5.83063857918989     
   6.01308216263901        2.03896497822230        5.85895933708120     
   1.98409505412297        5.99281247657740        5.77766164283272     
   5.99513929080278        6.04873769794380        5.81490810104328     
   2.28383895007383        1.58619587211211        7.76902113732087     
   1.79968062505049        7.93612154961161        2.20698745370919     
  0.114478964662174        2.17261592037094        1.64470560708225     
   5.60037923629205        2.31219453504211       1.315288550176999E-003
   6.14036309766688       0.155926499762855        1.63647405154800     
   3.90970010609535        1.81382739139237        2.32899906607626     
   1.55967463674338        6.19403902055177       4.034418426618075E-002
   2.30474781161159        4.09957952624130        1.68327278461580     
   7.92172977859639        5.84169722733575        2.31924205139469     
   6.32473355053151        5.63061541561321       2.646187799441189E-003
   5.68769339490613        3.90920780312418        2.26162866671054     
   4.06838836570920        6.30998120645402        1.56938859265070     
   1.67923026605551        2.31531764317696        3.92411420499083     
   1.74219594995032        7.98242065905078        5.50694028088248     
  7.668508093693178E-002   2.29204269567397        6.17962800476076     
   6.38443017496134        1.75353914282115        3.96477191259679     
   6.20079611834188       3.582691617982614E-002   6.29756195690385     
   3.88249288949208        1.71155872866369        5.52443300738551     
   2.44359026729618        5.79667664580344        3.81006471483356     
   2.28490971821745        4.00357604505834        6.16975358170841     
   7.94407442441330        5.70750134006815        5.51185752096428     
   5.77808964238308        6.48061301426369        3.84432552829580     
   5.72452565254593        3.96510050666016        5.49171455534497     
   4.00243835989637        6.27894575167156        6.09870434762924     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.534242208290     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.226975469607921E-002 -0.138876262079926      -0.123086734357607     
 -7.972624415722100E-002  0.283064276411050       0.153957492372495     
  0.206447692225148       6.853931513969795E-002  4.291612415859354E-002
  2.860588553033889E-003  0.383097897860479      -2.682072074177345E-002
 -0.291585984275684      -0.240716004875933      -0.123595956839875     
  0.184029859430631       0.274862426145472       0.128923816117657     
 -0.174956569422390      -6.565683216807298E-002  0.131790708866272     
  9.801149807353036E-002  0.188044480440781       0.111403954952255     
 -0.292817912602903       0.176474035280986       0.142233238921061     
 -1.259442596159542E-002 -0.173916475117425       0.177723815721004     
 -0.262253750641697      -0.352298737808574       7.001821476020338E-002
  0.256754827813334       0.108754081727121      -0.111217519448338     
  0.225049977688199      -0.326387707171408       0.451921807048299     
 -0.592132368160414      -0.308267903193505       0.163047958250466     
  0.197985257410861      -9.167170834506325E-002  0.580462001815362     
 -6.632754413083435E-002 -0.450347498745523       1.930664897871103E-002
 -0.243909182238054       0.111197749102634       3.728372266513965E-003
 -7.967933024970450E-002 -4.682057120297834E-002  9.724012494056324E-002
  9.838423051212679E-002  0.400141524901844      -0.172304198175107     
  3.351736379431303E-002  0.181075555413324      -0.184833272791974     
  0.324957145970133      -0.241259509291888      -9.706534269486979E-002
 -0.121921693679879      -0.343356609392416      -2.439231814004975E-002
  0.262895243152966       0.310172752891343      -8.195145364004496E-002
 -0.107994936256061      -7.700526497838212E-002 -0.240116342589263     
 -0.252960649633536      -0.288157789300357      -0.105458889639238     
 -0.473808043446936       0.140434365019148       0.185422664946469     
  0.279488405768256       0.339350510939024       0.173291238247791     
  0.322341955320840      -7.212036515490326E-002 -0.138038974125058     
  0.172870237689074       0.195967290798072      -0.171186938780081     
 -0.140366957208802      -0.225989319801111       2.649326869689883E-002
  0.336164271735368      -0.136950757320319       0.129440836024261     
 -5.207788747738331E-002 -6.574791172803936E-002 -0.422548437644096     
  0.225262554334508       0.592182722139804      -0.463934218239596     
  5.516277147337108E-002 -4.940797541340814E-003 -0.243574770724891     
 -6.411075292334313E-002 -0.177682211048294      -1.331735023398233E-003
  2.204880285664471E-002  0.190209415794689      -0.228971289945673     
 -0.131543381395019       0.210309403538581      -0.230391412735912     
 -0.228457075643826      -8.051576562254328E-002  0.210396510787664     
 -5.812395618308785E-002 -0.186560032749237       2.137643952540035E-002
  0.384318533577391      -4.944710796466843E-002  0.153229035495274     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.29883244189828        1.22418440959308        7.87056781953970     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.3818560618394        10.8363546728123        1.38786027151704     
**************************************************
     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
--------------------------------------------------
  1.945565825161632E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92948211875474       7.436277248962248E-002 -5.122921027444206E-003
  3.523537661977946E-002   7.99955509944158      -3.675923833041671E-002
 -2.709370724436561E-002 -2.961372565639322E-002   7.79104277269699     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.164786397879845       0.166196755876600       7.273045202745974E-002
   4.15879846513180       0.110432695680090        7.75471946930735     
  0.219261843049846        4.09303009699811       6.665825060487510E-003
   7.87229635283645        7.84919354716637        3.87060366074859     
   4.16715670960834        4.25530021753886       1.247312287682628E-002
   3.81230262505658        7.87681904794154        3.85024980436927     
   7.75269054004665        3.92914245644258        3.87528788826539     
   3.82883401578172        3.78390767872187        3.88594037803056     
   2.01889717003615        2.00081318223109        1.93090369602976     
   5.94120538162296        2.06674653143553        1.95547505973995     
   2.04967715392879        6.01354449630504        1.92233334382885     
   5.98627430028203        6.05392708621707        1.93968854390089     
   1.98466990129680        2.00219369554746        5.85126791693122     
   6.00476089022806        2.04208855574272        5.85108864575406     
   1.96010744312747        6.01098727091267        5.80189460035298     
   5.99801517946877        6.05988389030398        5.83057154422084     
   2.26664948206495        1.64757960562573       2.302602755913778E-002
   1.80349047132236        7.86818362345578        2.22803175892190     
  0.150500485036279        2.20877474095726        1.64443316743494     
   5.58139065851830        2.33595611093228       3.036102622568984E-002
   6.17663535194193       0.177338811306036        1.62553071071418     
   3.84685148192908        1.80127750921989        2.31752372965597     
   1.56103471971079        6.19064979347583       6.079760051617309E-002
   2.32893359474050        4.14201412405018        1.66598619510381     
   7.89474409741874        5.86881732907363        2.34315824988789     
   6.30814626448648        5.68570248693381       1.366118790044013E-002
   5.72363211382900        3.96061787871371        2.33061966322875     
   4.10500267350090        6.33499821113925        1.61615757539287     
   1.70848973304802        2.32243338566614        3.88802007754325     
   1.67809816861110        7.90289965975172        5.48232613796804     
  0.139024115444451        2.30932315401498        6.19587745921349     
   6.40165424825145        1.75440022426173        3.89314431194886     
   6.25641124917582       8.145993700481223E-002   6.28106063249566     
   3.87725536869222        1.67985956897341        5.49544798652677     
   2.41078613027976        5.76791621496119        3.79436124833632     
   2.30898014584057        4.05330661492618        6.19154120226629     
  3.318929104231996E-002   5.59922752310303        5.49795503037184     
   5.74241146703031        6.45276947964571        3.84219311993186     
   5.69249482284653        3.99386381039538        5.47423661101516     
   4.01794520924069        6.28292408261654        6.12326095178613     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.500516312473     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.757399413102183E-002  8.574288091172741E-002  0.148549869478932     
  9.465839725820484E-002  0.424053100966195       0.336059875543923     
  0.394533615769932       0.143942877731712       0.149730475550244     
 -0.161781309979462       0.162169512341930      -0.393344160379699     
 -0.380667079239677      -3.165798913112028E-002 -0.185684921735803     
  2.231869962403848E-003  1.461230962606319E-002 -0.186768203728587     
  0.122433203763861      -0.231683551397848      -0.108630011754860     
 -9.407636358180002E-002  0.244576695051292       0.167783501946947     
 -0.342709692044384       0.128495687186943       0.449682628075167     
  0.285980388813221      -0.397502606562862       0.219796886195803     
 -0.257741378995201      -0.265898525945602       0.188392658232898     
  0.403687793390003       0.243732745926658       0.204961776204455     
  0.346449929416435      -8.058829268674637E-002 -3.650848957466337E-002
 -0.370802935391226      -5.033093887699925E-003  1.524056765774113E-002
  0.643604834026397      -0.817801763511242       0.326565967186256     
 -6.089950154203020E-002 -0.456608327239302      -0.220741685507555     
  0.265091031029917      -0.230578923563514      -0.446613394387276     
 -0.160728563978051       0.552371511433416       1.822157975917643E-002
 -0.372440495337644       0.307792849674233      -0.313516536096581     
  6.431355000773606E-002  0.150351823609690      -0.439018032446404     
  7.379918234061757E-002 -4.712830127176137E-002 -0.155711194351381     
  0.723394417135824      -0.244241043107852      -8.134714624297277E-003
  0.287345007981996       0.372725387284227      -0.390033828030519     
 -3.230330344622747E-002 -0.463577276963548      -0.298645596713419     
  2.621325019009451E-002 -0.328601294951535      -0.336633635848846     
 -0.333378698150132      -4.834870794564175E-002 -6.917177166802917E-002
 -3.961189710338458E-002 -6.468172775761828E-002 -0.284349398287020     
 -0.284167626199861      -0.100384104972086      -0.422894669205555     
 -2.174255353937566E-002  0.152741673627941       0.229953828913842     
  0.249064081435260      -1.760657897340070E-003  0.452294925296909     
 -0.447432709892287      -0.227730164365994      -8.552818218548952E-002
 -0.311547447317120       0.130999230266043       0.305314517860589     
 -9.306702892920729E-002  0.403881417412307      -0.508194035584606     
  1.895221894011883E-002  8.794042679439398E-002  0.207038843645805     
  0.133270293707766      -0.139839590541721       0.562130716614542     
  5.051911692634857E-002  0.345598138747634      -0.267733715607537     
 -0.617734828359011       0.490776297884429       0.178094978378663     
 -3.324856777529205E-002  9.608269240637020E-002  0.543093650950945     
  0.108968894992790      -0.537565060200738       0.318484671543515     
  0.165991221433024       0.193710866290505       0.131285498085641     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.8682699814482        14.4547558808877        15.2844016589121     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.16803961391176        11.7523698651530        4.59640190989178     
**************************************************
     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
--------------------------------------------------
  1.945565825161632E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92432615251784       0.121689348941472      -3.731187520881855E-003
  3.510663917554352E-002   7.98408105275317      -1.918400051409555E-002
 -2.716577465000734E-002 -2.969249613841907E-002   7.81176641286957     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.177334944459772       0.152710303858964       7.656598871285197E-002
   4.15541603929371       0.125785995002724        7.79137986993225     
  0.218572993725193        4.08043968962685       1.692907396448491E-002
   7.86306135096777        7.87913316496662        3.89910836250088     
   4.15862157808382        4.26443138534866       1.938093507263508E-002
   3.81117684689864        7.88850814024871        3.89270590692318     
   7.71933595593467        3.96386686373166        3.90555364820865     
   3.82009079835832        3.80837721867684        3.89500691870816     
   1.99542633211037        2.02436864107696        1.94825593568401     
   5.93875422448733        2.08789341083892        1.97818445346231     
   2.03775910145452        5.99237243847093        1.95236579152313     
   6.00080869961741        6.09269049509575        1.96176011135036     
   2.00971028960745        2.00117001487377        5.88815463047062     
   5.98811916017181        2.04999337149312        5.85772084980461     
   1.96560526142706        5.99097044182964        5.86499373456185     
   6.00861831668318        6.05266290157721        5.86051353924477     
   2.25957217622170        1.65270543920789       5.890961082843453E-002
   1.78839485339807        7.88970470294459        2.26321210449545     
  0.135311241368215        2.29507743349698        1.60897588528875     
   5.57688370339905        2.38210952482393       5.268824303101200E-002
   6.23446551279052       0.162983628193846        1.60888293643446     
   3.86769782888952        1.75812114589107        2.29349906276144     
   1.61348285922383        6.25388675314031       6.859623834850996E-002
   2.33802529686411        4.11241475274882        1.60313909834369     
   7.86442950096200        5.86207668168323        2.33005166097534     
   6.23984264929598        5.75441643427634       7.428520435903038E-002
   5.75945589679703        4.02549267459259        2.35647372304946     
   4.10898121529130        6.34002784879253        1.62645561473869     
   1.74391326881409        2.35343022168882        3.84230861457353     
   1.63729739756689        7.82462415682845        5.52748527875659     
  0.152726575411213        2.31439362061128        6.21297750461765     
   6.38249697981131        1.77163162850270        3.83922161854239     
   6.30755607650603       0.165271613564706        6.19171269474245     
   3.87987365452192        1.66840746711664        5.52553409139461     
   2.38864521262462        5.71073166566556        3.83350124298893     
   2.35502793063484        4.14634651535287        6.19107306940427     
  9.701939308293812E-003   5.57718047631540        5.52269922302637     
   5.68928924839141        6.45065533589140        3.88957833781263     
   5.65774101227052        3.98324633043075        5.52180329894892     
   4.02788409234754        6.33410397411007        6.19782931108191     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.524569273744     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.132927263307444       0.326966191260540      -6.153453603251120E-002
  0.178684037737088       0.350218096575942       0.531812591442315     
  0.180982700385600       0.405631817248645       0.207818122908090     
 -0.203830191996520      -0.116928825166563      -0.332472995986619     
 -0.121080189615537       0.224116935231040      -6.527308497009819E-002
 -0.205988504960092      -0.249482375291993      -0.389410900922764     
  0.281541948234618      -0.216145770041960      -0.301938588526087     
  8.360576931397803E-002  0.193653346999696       1.668337746649171E-002
  0.262176056606217      -0.129665715267321       8.408165867807443E-002
  0.234745545755618      -0.195439633433741      -0.371076976207656     
 -3.789936718879658E-002  9.794233480388677E-002 -2.623938415571494E-003
 -0.341596934957954       9.142607833063628E-002  0.355970027993897     
 -9.979937426700906E-002  2.646062354632824E-002 -0.176431348532350     
 -0.165870191433408       0.251458498063956       0.100646571668943     
  0.633591579533094      -0.430346629746631      -4.805279456250904E-002
 -0.492236796794795       5.535540808711228E-003  1.081271603258453E-002
  0.239772093342615      -0.182135632488780      -0.875839302399219     
 -0.253153781261847       4.518243868513212E-002  0.119907903131061     
 -0.268999170995133      -6.797626694808016E-002 -9.048360025116617E-003
  0.203800461601682      -0.191601209464742      -0.444894706077830     
 -6.753534386724806E-002  0.281986560414971       5.604050585685130E-002
  0.349817196588667       3.557206962188996E-002  0.138272997888065     
  8.130800735238712E-002 -6.291599540183554E-002 -0.488572608630506     
 -0.120104241304271      -5.049284955257726E-002  4.536082845591443E-002
  0.286785811770683      -0.172620570092973      -5.286874532831366E-002
  0.311109240767737      -0.295263608054426      -0.789637545848712     
 -0.375245142919052      -0.372848495716112      -0.230534205231266     
 -0.110017198977948      -1.325457489864701E-003 -0.135566249543854     
 -0.192498228929595       0.108080929585098        1.04149848686031     
  0.383970345338445       0.623049383770969       0.296393745097473     
 -0.392443483866480      -0.181458780400828      -0.275978709115091     
 -0.207382497037385       0.228576767285586       0.859960215739759     
 -0.173001172687961      -9.848339595821053E-002 -3.358051054828033E-002
  6.390260034552415E-002  0.210937287737563       0.265493802342222     
  6.279450615781790E-002  9.115494799535025E-002  0.609246436949652     
 -0.143874337571641      -0.596214294572567      -0.110408877593212     
 -0.525202255151775       0.346936920743794       0.318709858600830     
  0.325869312663770       1.496324942607254E-002  0.182975860454361     
  0.164239636121946      -0.394211823403273       0.168978408874702     
  0.305204967454614       6.074005294232242E-002 -0.209516335862543     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.1842883924949        17.9897238333639        16.0077587077585     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.546198485310279        7.33163250558985        3.57915100118855     
**************************************************
     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
--------------------------------------------------
  1.945565825161632E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92519724345538       0.133296808822634      -3.280730621758910E-003
  3.507430935599481E-002   7.98205080568808      -1.241703579645635E-002
 -2.719441311810627E-002 -2.972379830500170E-002   7.82000166572357     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.180631255573181       0.150027624742783       7.707154187960473E-002
   4.15677259105065       0.130769013628109        7.80448065042577     
  0.219178811701908        4.07964360408240       2.024021185915881E-002
   7.86088667505432        7.88712121142739        3.90989723377728     
   4.15635284774303        4.26904839738689       2.173808620122168E-002
   3.81168638169311        7.89264849279060        3.90678714380469     
   7.71255775278114        3.97224105582122        3.91554769540435     
   3.81782495730732        3.81678030116806        3.90073050550287     
   1.99074894060174        2.03014263026623        1.95652401860510     
   5.94233536143033        2.09157101981899        1.98171844483108     
   2.03492370186560        5.98992835163157        1.96318431418229     
   6.00518545811676        6.10642309489499        1.97307839370918     
   2.01888298083304        2.00267430025243        5.89737738898343     
   5.98407635152912        2.05452100624642        5.86264409352614     
   1.97315368231489        5.97961643152343        5.88593828459601     
   6.00978938269989        6.05028065702764        5.87240273180561     
   2.27328870938099        1.64415800610098       6.345104815801351E-002
   1.77815821921876        7.90753433705916        2.27675053966541     
  0.121099634136845        2.31554392403902        1.59914986001277     
   5.58078234924256        2.39155659704440       6.355209821385116E-002
   6.24811684153131       0.159915846966651        1.60672774242527     
   3.89217459062286        1.74758048518561        2.28730883439129     
   1.63155156297997        6.27395356826493       7.492163541505274E-002
   2.33423431743068        4.09558342210631        1.58923007135729     
   7.86549370036777        5.85482396040882        2.32283840111422     
   6.22935517816057        5.76563941571445       8.308676684519981E-002
   5.75941374172067        4.03559629838225        2.35144341257568     
   4.10098618880924        6.33985260630598        1.62850391692320     
   1.74973956220742        2.36679544500112        3.83831935769232     
   1.63690818630921        7.81791003446507        5.55366302002438     
  0.143763649907368        2.31623942883151        6.21225846507221     
   6.37018438896768        1.78067551843974        3.83547069693967     
   6.31843389789263       0.183282167238707        6.16406627582477     
   3.87941443465416        1.66773656033647        5.54761898640857     
   2.38739351854451        5.69725664696376        3.85078523634066     
   2.36657931430147        4.16216617000489        6.18820700882275     
   7.91888506315508        5.71829972977634        5.53845591407602     
   5.68101133225924        6.45422183142131        3.90206086053588     
   5.65412705698526        3.96709187100247        5.54708169232209     
   4.03065727722428        6.35655350522948        6.21986975866376     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.507401720366     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.143226133362139       0.374389589153344      -0.202969924551128     
  0.190368604785165       0.339545743337101       0.540306701498832     
  7.058827979748965E-002  0.454015279730870       0.172818848791571     
 -0.172586534049819      -0.130358184419918      -0.186092802148653     
  1.079960019011145E-002  0.229950443770649       1.474894921616032E-003
 -0.240595974341874      -0.258105449774905      -0.352705605350395     
  0.266003525376930      -0.190474871521480      -0.298786126387305     
  0.200801998034261       0.132224415127329      -2.987162530202613E-002
  0.435537650537702      -0.221623958749096      -0.130913855920325     
  0.185961270444000      -0.116298851977908      -0.477627004752711     
  4.368832926277705E-003  0.127756692681520      -5.356001442944947E-002
 -0.528432003725760      -5.556681971191905E-002  0.214774032412846     
 -0.346506740111045      -1.933385969730011E-002 -0.112995495861027     
 -0.100541482398439       0.207479651647020       0.160397206831968     
  0.503911197239445       3.491129748954184E-002 -0.172366005809923     
 -0.612142062715676       0.152897765697439       8.842222593021719E-002
  6.167605944584596E-002 -7.121912891285521E-002 -0.820462448405282     
 -0.235735631046262      -0.136706395268149       0.152330863204526     
 -0.130054328314224      -0.211437177230115       0.129647389574738     
  0.211804966852500      -0.257502972899286      -0.460404420905446     
 -5.537355248719634E-002  0.349258891608382       0.114877786775648     
  5.209389586125041E-002  0.107117099074798       0.212065839902696     
  4.457381270999811E-002 -0.213257297948803      -0.473467237952793     
 -0.126846394104658       0.137427973708698       0.142131801075084     
  0.303334953079648      -0.105056917305732       6.150706175690831E-002
  0.387713959268567      -0.303418346119192      -0.863955569043183     
 -0.405650877955647      -0.373455164877798      -0.113199497944659     
  2.047593409461804E-002  1.236470639282086E-002 -1.233392940836432E-002
 -0.184933863701001       9.516037590161507E-002   1.12839076399266     
  0.340440016438916       0.635585995423915       0.145794068228919     
 -0.203442842629565      -0.157417280604320      -0.262429620609607     
 -0.120873137747737       0.215702734140159       0.845744954831884     
 -0.157121313804547      -0.194006118182658       0.132445788244953     
  0.145355927860316       0.222428118828965       0.162415759156867     
  5.105080004856695E-003  0.186333385902291       0.522040856945854     
 -0.152389367094983      -0.908568534368588      -1.190565320555271E-002
 -0.378520683574923       0.212251249911109       0.242400630498286     
  0.383443967515999      -5.096932415546335E-002  0.169403549500947     
  0.103538466362669      -0.155619546821950       3.773038658127188E-002
  0.377467781104196      -9.381144369316577E-002 -0.324248598209015     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.0926627249372        18.1877949253007        14.0803057569893     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.277164305861600        5.56107075027690        2.50361670372549     
**************************************************
     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
--------------------------------------------------
  1.945565825161632E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92708177274264       0.144831699563885      -3.067202785434181E-003
  3.504687798219900E-002   7.98057351062308      -6.364248236184155E-003
 -2.722321632102086E-002 -2.975528052858507E-002   7.82828428957678     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.183879337824278       0.147970724391307       7.710803426641599E-002
   4.15904989629311       0.136602128885994        7.81799163448732     
  0.219613883507102        4.07973481378487       2.276164227006727E-002
   7.85869415421102        7.89505384866967        3.91991625199132     
   4.15457887064766        4.27450217193720       2.312144959676081E-002
   3.81189872166701        7.89634229024910        3.91949625754022     
   7.70738072629567        3.98028537673969        3.92493377571658     
   3.81636831915855        3.82540714327092        3.90605071808885     
   1.98758492820481        2.03541399359923        1.96437591936523     
   5.94699722999637        2.09547733751346        1.98309618142961     
   2.03203486662622        5.98922797883861        1.97376060996100     
   6.00762435995966        6.12001867565192        1.98516864286005     
   2.02720499625968        2.00484830721850        5.90575335836931     
   5.97849400240535        2.06019597911158        5.86716625479485     
   1.98327430316783        5.96901382854965        5.90515058965856     
   6.01006852248460        6.04876244880530        5.88467870248988     
   2.28804295255248        1.63596943680354       6.838512720290293E-002
   1.76492062823470        7.92497720245706        2.29137343422480     
  0.106798129265281        2.33164751977429        1.59312722664124     
   5.58824117741794        2.39755214111036       7.757981713810400E-002
   6.26148957872237       0.157706554160204        1.60615322949879     
   3.91906657759325        1.73985785357680        2.28252512996907     
   1.64773772490391        6.29148704334685       8.046934887925741E-002
   2.32875533779999        4.08092671873416        1.57964897352549     
   7.87207483207398        5.84782963024442        2.31498796603855     
   6.22496466576257        5.77297834256069       8.225753498567945E-002
   5.75271850799236        4.04283422443638        2.34273792250847     
   4.09258760667909        6.34109578406102        1.63081986619001     
   1.75289653534820        2.38230481499269        3.84085131854321     
   1.64271950510809        7.82109993241592        5.58005547237892     
  0.133913552625103        2.31814189277865        6.20970904187558     
   6.35653647325613        1.79114430051532        3.83392282709909     
   6.32846136810633       0.194979971619208        6.13906326458684     
   3.87906125354750        1.66879068807040        5.57004349800166     
   2.38852037277222        5.68647720620644        3.86619313623178     
   2.37683588840324        4.16610190729117        6.18490081332726     
   7.90051656556765        5.73959003692920        5.56164348797052     
   5.67829472203668        6.45846159722923        3.91086417335107     
   5.65274561234828        3.94997153385419        5.57177187014301     
   4.03993360653948        6.37849741487938        6.23689491370252     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.472609839708     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.153784212713043       0.417406163373933      -0.341022488589241     
  0.205501829650533       0.340397717304390       0.525023470613786     
 -2.969970933184008E-002  0.480975634526462       0.126860834376702     
 -0.146049913644172      -0.117280099522495      -2.729811339817188E-002
  0.139213626543295       0.198558455941815       8.064679244082362E-002
 -0.252902695723092      -0.237207176329655      -0.288701179186580     
  0.246912852586356      -0.170054820465546      -0.285244256096484     
  0.301338532711722       4.414165218394870E-002 -6.457567239987788E-002
  0.552254717759379      -0.291494890980406      -0.284088092617138     
  0.145085723644679      -4.932778973784145E-002 -0.518166845434489     
  2.531642018751605E-002  0.136620370660699      -0.113807941849551     
 -0.597894264881719      -0.231071291869751      -1.263809928010142E-002
 -0.582467437825793      -6.686634260485814E-002 -4.807584125241889E-002
 -6.794882323499889E-003  6.931651456543815E-002  0.223682574245929     
  0.345638190738789       0.501213568851749      -0.283199471235795     
 -0.710874972173152       0.294185996835949       0.140035101953817     
 -0.118532478716747       3.256767636463615E-002 -0.723034420128127     
 -0.184783442114709      -0.264577401035679       0.170358563754389     
 -4.079347634150442E-002 -0.339234234097183       0.258084003747416     
  0.185970379906028      -0.288571050075852      -0.490614207721429     
 -4.172278112825016E-002  0.416652779309192       0.159171656074142     
 -0.200938990193502       0.152261066835026       0.282144220731940     
  3.509102992864540E-002 -0.353499823916491      -0.447557241921171     
 -0.106321456494202       0.282551287652698       0.208596829526773     
  0.239229605443996      -4.404518644971919E-002  0.162803218429154     
  0.404284328098203      -0.292547149680726      -0.821928201653612     
 -0.390703700925993      -0.348500208430047       5.799927787379259E-003
  0.133929016942593       2.552475493834701E-002  9.147083263176796E-002
 -0.150777053364077       6.799596802665879E-002   1.08671530578866     
  0.287393134118229       0.527062302089467      -5.125069102276688E-003
 -5.925109680456040E-002 -0.130722009139383      -0.223656255853259     
 -3.008806243002522E-002  0.199362858403645       0.762776262974690     
 -0.150158255859726      -0.217682598557014       0.282478356997617     
  0.266290231621522       0.213956959218695       4.872213145304264E-002
 -5.975370930945541E-002  0.292808349812126       0.459804562899030     
 -0.150859615570398       -1.07272656468200       8.409668585820732E-002
 -0.177027401914623       6.748068732844856E-002  0.124119886069101     
  0.405122765285164      -0.115643038739291       0.223911447265935     
  2.183148271816722E-002  0.139506125613276      -9.361097355742871E-002
  0.405285304301510      -0.262265567940848      -0.416737239636694     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.6990523429937        18.2720756941832        11.3058099925356     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.40408945759970        3.84033263833724        1.40325776802302     
**************************************************
     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
--------------------------------------------------
  1.945565825161632E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92972739759781       0.154597561181944      -2.653540264272062E-003
  3.502082535096976E-002   7.97964299074764      -1.646942615168151E-005
 -2.725348620978735E-002 -2.978836585623842E-002   7.83698867233123     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.186662823993764       0.146085548895777       7.642115890227338E-002
   4.16193050692209       0.142054015386521        7.83308632930041     
  0.220298128106445        4.08080787239495       2.509450410956263E-002
   7.85701363655017        7.90083890823116        3.93103344516266     
   4.15313496348558        4.27997612053067       2.388717102188307E-002
   3.81221787115280        7.89960959706933        3.93308574138256     
   7.70353820829355        3.98632190276660        3.93491353806271     
   3.81603661913730        3.83322382124027        3.91173952897901     
   1.98712965152755        2.03932776574736        1.97144044701489     
   5.95229086648373        2.09773205764068        1.98270038877759     
   2.02994092295965        5.98939393571308        1.98399945536821     
   6.00781984936060        6.13106209759227        1.99837316039435     
   2.03321208576144        2.00696855689893        5.91395439862529     
   5.97318036146446        2.06560037466829        5.87277906676221     
   1.99454060000001        5.96068157105607        5.92273770105938     
   6.00780260588983        6.04811610377070        5.89939376852172     
   2.30021005348617        1.62783633599785       7.393140849466877E-002
   1.75025979104810        7.94096090354209        2.30803578045925     
  9.207290385387285E-002   2.34319503373237        1.59201035155842     
   5.59989369150496        2.39559625445880       9.322563070945944E-002
   6.27440515969473       0.156400538882714        1.60839744141641     
   3.94459340182627        1.73355860178827        2.28070702224861     
   1.66372194005898        6.30408499621869       8.556356310895101E-002
   2.32205014666065        4.06722362903498        1.57548437316581     
   7.88533182342698        5.84120029774508        2.30847420190394     
   6.22749898577424        5.77490518182469       7.457677682914045E-002
   5.74087145036526        4.04731654154880        2.33350068905124     
   4.08576455686750        6.34325329042713        1.63635422897888     
   1.75464952623742        2.39855308322579        3.85186735773312     
   1.65345713871002        7.83080470329642        5.60780690108450     
  0.126261824055541        2.32079579406345        6.20627847883885     
   6.34192803479910        1.80271604655792        3.83445634021359     
   6.33659018114008       0.200864984447770        6.11862217314589     
   3.88119674195188        1.67135335065088        5.59247759117815     
   2.39042683364852        5.68018590599652        3.87924380496102     
   2.38656550946608        4.15672623466411        6.18302381767486     
   7.88005603714593        5.76026205412697        5.58713241243356     
   5.68270892258695        6.46118085226286        3.91648521839377     
   5.65235618875963        3.93570019269056        5.59360416530487     
   4.05644784532053        6.39667787844154        6.24864420360457     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.445140794647     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.156513958777849       0.447791596116494      -0.449675925157640     
  0.209636741460556       0.352081228594507       0.477080816204386     
 -0.100011272834485       0.478404165120043       8.143410229234838E-002
 -0.132491735652745      -8.172969949261930E-002  0.112562740962366     
  0.251705612347765       0.123768007968808       0.161105105067075     
 -0.238216807869348      -0.203543460572352      -0.210194717962480     
  0.230481481739883      -0.150792324868267      -0.268705606340592     
  0.370486946198223      -5.454128338023723E-002 -8.065362759607653E-002
  0.566550870749534      -0.326893300899748      -0.334798750624665     
  0.116704675439130       2.327388181163706E-002 -0.478463142536976     
  2.560411334811533E-002  0.130793026806931      -0.164909964372036     
 -0.521118188333473      -0.412933748296076      -0.263887377336916     
 -0.726424352497268      -0.106722022700554       4.600188114577815E-004
  9.465676885004491E-002 -0.119684043605292       0.267530886473156     
  0.198107108909144       0.801489668709989      -0.358951110270779     
 -0.739816596471838       0.420067180663542       0.133587742840211     
 -0.261844767621517       0.107327347765731      -0.608117013031904     
 -0.110181220469462      -0.343905386121255       0.167411059654078     
  2.648114933606831E-003 -0.441247217147228       0.357729850274405     
  0.113590673941197      -0.257316774642056      -0.532897884603677     
 -2.739821170296758E-002  0.468362121667868       0.174129221397597     
 -0.351400280037068       0.171483976245422       0.321899292363992     
  4.457617560299229E-002 -0.455932159405694      -0.418740390847314     
 -5.272867398956043E-002  0.394191734167776       0.235483330659604     
  9.385317679649456E-002  6.022919358610102E-003  0.233186717431182     
  0.354684469524286      -0.260441837858673      -0.707949650728630     
 -0.345787682403202      -0.330056333166409       9.576439219013719E-002
  0.197116036386414       3.283628613657576E-002  0.149246403061726     
 -9.944018934516861E-002  2.371354447327011E-002  0.910763495018372     
  0.233240035405054       0.359774324164403      -0.140091486228485     
  2.324054678190106E-004 -0.109765543456308      -0.165762768538423     
  6.282809795849700E-002  0.167493254143904       0.636468874600069     
 -0.141997718402539      -0.185303184034370       0.404017434792893     
  0.373373562004324       0.180843382170943      -5.213026792049601E-002
 -0.110809964366207       0.385869259909006       0.438775171902421     
 -0.157693568472465       -1.00951225451022       0.163144826443583     
  5.464712581799736E-002 -6.762246082682116E-002 -2.821561436440594E-003
  0.367448420149847      -0.152148923179757       0.360582062510222     
 -6.114348062920646E-002  0.414213414828873      -0.185158700626211     
  0.370780548325478      -0.403738422531591      -0.454955374249231     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.7156554082817        17.1435088295945        8.06392397907801     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.20435981651094        2.34940292901615       0.404039654666343     
**************************************************
     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
--------------------------------------------------
  1.834453170537674E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93348607582491       0.163318139978843      -2.991322723363943E-003
  3.499963657118079E-002   7.97961739852370       6.073472694028782E-003
 -2.728421462784719E-002 -2.982195236154754E-002   7.84582490936882     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.189597965332964       0.144796359158595       7.490496248671498E-002
   4.19306120801863       0.177565016729437       2.986995444651696E-003
  0.221401742893274        4.08287788568792       2.750174348515994E-002
   7.85642576485769        7.90580972040987        3.94142025128186     
   4.15278093090825        4.28507700715784       2.427637840849838E-002
   3.81288064129077        7.90306341484408        3.94625725689741     
   7.70108551896492        3.99103286853061        3.94364080963778     
   3.81748994229369        3.84129147459280        3.91707660294456     
   1.98960443010750        2.04185191693257        1.97709663033136     
   5.95831107543750        2.10031084666662        1.97948059019482     
   2.02904521466885        5.98957741042606        1.99340987638959     
   6.00719632149505        6.13880734495427        2.01012451204351     
   2.03698010412712        2.00883222562676        5.92232302626335     
   5.96989107190417        2.07000122100494        5.87804253842653     
   2.00659573264558        5.95623241438474        5.93792843302508     
   6.00313231855689        6.04850371592708        5.91466177385944     
   2.30919414676876        1.62008238201389       8.070377670242661E-002
   1.73432051995453        7.95506667959777        2.32623462752344     
  7.828451506118761E-002   2.34830135967384        1.59863364985033     
   5.61337603656175        2.38729528771557       0.106650975078538     
   6.28611328368000       0.158004770367029        1.61315038303699     
   3.96564135896266        1.73018500040025        2.28405362094758     
   1.68185800668195        6.31026282713764       9.024442205366318E-002
   2.31355013598554        4.05758764116292        1.57431953091052     
   7.90262326234318        5.83511267658499        2.30303696826814     
   6.23629410760269        5.77170103773702       6.324003683527030E-002
   5.72569772709386        4.04908642453907        2.32611225358895     
   4.08283401028357        6.34560120445765        1.64466897604858     
   1.75579139324082        2.41511854430827        3.86863450120463     
   1.66762282412475        7.84439260983602        5.63240133925403     
  0.121994226260683        2.32378348553194        6.20115308676419     
   6.32673935100133        1.81564955972008        3.83623768585937     
   6.34360875534367       0.204955752782561        6.10402126448635     
   3.88702439556954        1.67568607292948        5.61304077957488     
   2.39264766429924        5.68144337601042        3.89132399645589     
   2.39635269286505        4.13394985526635        6.18311228731695     
   7.86161750542710        5.77854508727335        5.60907785086300     
   5.69344589932215        6.46363812827417        3.92009704098572     
   5.65231475689790        3.92633047894742        5.61195903306197     
   4.07964991489660        6.40932552582970        6.25316702596735     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.442046905919     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.156658224880669       0.452093323484998      -0.503034355162671     
  0.209818012677066       0.349541331865369       0.401972730287058     
 -0.131081533310368       0.434789565188543       4.730405399695124E-002
 -0.148168453978197      -3.479452046548470E-002  0.214458422155856     
  0.333019625684251       2.714602965098379E-002  0.217077555254452     
 -0.195820419249062      -0.160710764042052      -0.136493449100286     
  0.223378135580964      -0.138791790697404      -0.244899326722457     
  0.400338217911227      -0.159829141801828      -6.664101493178053E-002
  0.503296744391736      -0.326381294520890      -0.264432311933612     
  9.974469099874984E-002  7.067909427340222E-002 -0.332395973811889     
  1.043190992068076E-002  0.138697923452579      -0.186624283550194     
 -0.361563991014807      -0.551973625562518      -0.472228013948237     
 -0.758450400842132      -0.128644394701030       9.559048900372871E-003
  0.168643480075697      -0.275032755829353       0.277590314206878     
  9.186190432527144E-002  0.851824322965588      -0.394070579376961     
 -0.651085414412733       0.504950443727622       6.782465205901647E-002
 -0.365070968058576       0.147985202386220      -0.512235171047986     
 -1.543898995299161E-002 -0.384416021537423       0.132567687138181     
  3.958252464730865E-002 -0.481123058716381       0.377810820644940     
  2.052795200206553E-002 -0.183065791900804      -0.617765130679246     
 -9.506919749567893E-003  0.463365290980561       0.152295831667984     
 -0.446914672261467       0.167280801867554       0.311219723565374     
  4.002620055483224E-002 -0.491617286187911      -0.415109134107252     
  2.545771786012140E-002  0.433116939883200       0.244160567345180     
 -0.101176307201966       5.019325561689157E-002  0.267312944638773     
  0.259963739611066      -0.203350324372134      -0.547835491512499     
 -0.280851452461611      -0.290497641663400       0.130177686564941     
  0.222629571417185       4.418216868807440E-002  0.161958696243279     
 -3.659530449085234E-002 -3.242047761529523E-002  0.650652643352899     
  0.187673419354531       0.200274224556635      -0.223402785513875     
  3.855644782161915E-003 -0.100696367054886      -7.992491850904795E-002
  0.162843246139640       0.118695555826516       0.534276096938304     
 -0.126887988617476      -0.144276803141376       0.501689716569408     
  0.406829148642862       0.125892812282036      -0.119544812504782     
 -0.134948843889327       0.438227536932908       0.439038587900193     
 -0.183390702599785      -0.708905029678196       0.220219268786411     
  0.279030371093890      -0.171344274264894      -9.869730089420517E-002
  0.292499400396138      -0.168107821594025       0.504543597305602     
 -0.126904931734488       0.615621041651990      -0.235368503459965     
  0.245086423302141      -0.480047001384662      -0.413634136939899     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.2044715931326        14.1588873126927        4.65378679747434     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.51842652384585        1.09618344181433      -0.189105293512722     
**************************************************
     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
--------------------------------------------------
  1.834453170537674E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93775749230789       0.171807803062531      -2.820096320491888E-003
  3.498074684328071E-002   7.98000217093857       1.201950323128311E-002
 -2.731995148592630E-002 -2.986101314795229E-002   7.85610136904396     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.191719310655008       0.143539844080547       7.274643614950424E-002
   4.19752053457939       0.183406563127079       1.063001075767172E-002
  0.222957847973525        4.08545341806678       2.984212989908686E-002
   7.85602861705576        7.91049260875362        3.95342651161800     
   4.15273258300736        4.28992952554165       2.531850817041300E-002
   3.81328367757383        7.90666820206624        3.96072451048744     
   7.69958062774836        3.99489943481996        3.95276942670222     
   3.82030526520160        3.84879289064669        3.92358559983347     
   1.99332311892865        2.04348061551564        1.98267542548559     
   5.96508927376708        2.10324560873325        1.97401560596394     
   2.02788367085921        5.99026861435006        2.00280359369553     
   6.00640978261832        6.14514287083979        2.02147053367574     
   2.03765453118468        2.01058641782859        5.93192310522412     
   5.96792850364874        2.07330434210596        5.88707680538809     
   2.01867432444705        5.95583198214401        5.95252108023534     
   5.99568863854575        6.05153069468152        5.93161994459623     
   2.31227847276753        1.61551250520777       8.749785980527314E-002
   1.71798234564589        7.96571564906573        2.34658275167138     
  6.458064005835426E-002   2.34488970638162        1.61174264851995     
   5.62797914270302        2.37536267586507       0.115551337044856     
   6.29645404324402       0.163751623297901        1.62159305574282     
   3.98185100135999        1.72996044790225        2.29106066558982     
   1.70078057855762        6.30950188346666       9.536168256636050E-002
   2.30401723045811        4.05114180955279        1.57741891145886     
   7.92212679896898        5.82996931982972        2.30201981217077     
   6.24761562557565        5.76434110691654       5.006619751123725E-002
   5.70812251801616        4.04764560347706        2.32266901774243     
   4.08234698116328        6.34927451309132        1.65729498154086     
   1.75780586342113        2.43138841863107        3.89050039063484     
   1.68504363443486        7.85980439415360        5.65516761347372     
  0.120745393986447        2.32654955498800        6.19888927188146     
   6.31366892318943        1.83026350699912        3.84160323144558     
   6.34926070544488       0.208991342380678        6.09919912740618     
   3.89795715650942        1.68126883059286        5.63295295736743     
   2.39288700657568        5.68932814350303        3.90384847551641     
   2.40494486976136        4.10153765055142        6.18741843572505     
   7.84768882046294        5.79353878244567        5.63076283356054     
   5.70879003007229        6.46180753148141        3.92519271687835     
   5.65102981999557        3.92570202563712        5.62831284334892     
   4.10838854293786        6.41380312638351        6.25272977994307     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.459356050203     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.135245677628478       0.433418458954673      -0.516763159815747     
  0.181480035534802       0.328774062793229       0.296427618026565     
 -0.125705717064497       0.370529508954832       1.238915028056914E-002
 -0.168423952911863      -2.566879510668820E-003  0.292337421411100     
  0.376430662693721      -6.683614641559908E-002  0.236673297707972     
 -0.134207895475562      -0.131124917940033      -7.531659049471290E-002
  0.212779974420712      -0.108958542609337      -0.189139216958768     
  0.397658732493887      -0.238603411548531      -1.976822743382495E-002
  0.398882014473704      -0.304160479051005      -0.133861546203810     
  8.570223636388959E-002  0.109870899186606      -7.287150488308781E-002
  1.482568941433669E-003  0.138538560040096      -0.171674732977530     
 -0.175328066054868      -0.665290805259745      -0.624080256158690     
 -0.666469527271407      -0.145134303283359      -6.574802249270715E-003
  0.212125337022747      -0.304576539608770       0.232612665612670     
  6.822408415022404E-003  0.702224323846621      -0.407292317468853     
 -0.373842628080171       0.506334837166140      -6.239291721063285E-002
 -0.405640309173095       0.136376409547928      -0.434226723168173     
  9.013253625487821E-002 -0.398967088253483       6.934706517671116E-002
  6.012199778173755E-002 -0.457156825347932       0.335435059650077     
 -7.709645555959349E-002 -9.311467521951015E-002 -0.693159556616444     
  1.672270652316613E-003  0.412765252488369       0.100934695824389     
 -0.480712457738792       0.140108241843482       0.255332570985412     
  2.374372557564201E-002 -0.462690779034339      -0.411423417124293     
  0.109325450292533       0.442990201483126       0.240420501600148     
 -0.303174703765983       9.273601770557892E-002  0.256542653597677     
  0.142371874720366      -0.120509503107959      -0.306579760899587     
 -0.196479148848286      -0.250212296692132       0.101450140260595     
  0.206671008909187       6.153206553210378E-002  0.134219472858878     
  2.140731902923932E-002 -0.102383294283736       0.357629203976560     
  0.142625587112125       9.586914173693159E-002 -0.265958636362665     
 -3.582377405990400E-002 -0.109333229562731       8.222824240643642E-003
  0.248345296476824       5.827744863610083E-002  0.428047434154553     
 -0.107105457005820      -0.118304575782952       0.571596906832380     
  0.330880681742471       5.509613663620808E-002 -0.152087034938255     
 -0.124447314791429       0.446941701449678       0.429380151971190     
 -0.209065758668834      -0.277537059673395       0.269219930618846     
  0.479580239811837      -0.237829696170583      -0.169569409168411     
  0.186577093165835      -0.129828186469629       0.599974636276722     
 -0.157526530372058       0.665064223409829      -0.242166870057658     
 -4.156303586799473E-002 -0.448820446348140      -0.278362012683521     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.47658756896337        9.50140656179867       0.361556216078629     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.66300569963857      -0.115327512264662      -0.594743281181334     
**************************************************
     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
--------------------------------------------------
  1.834453170537674E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94246418363338       0.180343497113653      -2.247149527844071E-003
  3.496762709418109E-002   7.98169991630263       1.796332315459954E-002
 -2.735845180634936E-002 -2.990309442963163E-002   7.86717248753012     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.193180907504898       0.143715136276119       6.908391547723147E-002
   4.20235097217690       0.189706014709309       1.874595743305543E-002
  0.224298393806388        4.08854257332365       3.201037692442280E-002
   7.85578987593803        7.91645763178703        3.96640750733238     
   4.15316697881172        4.29517288600835       2.683784827316479E-002
   3.81429630132642        7.91211791944197        3.97562106897272     
   7.69865408290374        3.99888947572071        3.96237498585745     
   3.82385387728577        3.85611861422324        3.93046525243882     
   1.99842095097934        2.04410632494744        1.98852042050266     
   5.97331933872267        2.10693020620386        1.96898696474528     
   2.02651783765576        5.99311617573342        2.01248863139014     
   6.00520726752327        6.15002277572713        2.03143431689393     
   2.03509091361812        2.01190234693891        5.94261823627167     
   5.96628360725217        2.07606153075744        5.89810873229068     
   2.03017508741434        5.96049813232447        5.96596217947098     
   5.98709909587618        6.05761976132533        5.94885133140301     
   2.30918762313031        1.61228085109014       9.378593698616114E-002
   1.70377860094535        7.97569165470318        2.36744410642801     
  5.279707682451799E-002   2.33479192896369        1.63053689923305     
   5.64127509924533        2.36246573174726       0.117413805385508     
   6.30666884513814       0.174016527422218        1.63148031245217     
   3.99131286922194        1.73196268238921        2.30043835276557     
   1.71895061119772        6.30237354391330       9.873131888075899E-002
   2.29528419976443        4.04889271766081        1.58580740525485     
   7.94101632627085        5.82790726219224        2.30482684672848     
   6.26026304815607        5.75622246993896       3.858256513869326E-002
   5.68801073965388        4.04437882862115        2.32101808487083     
   4.08122268143499        6.35537423357363        1.67316182908575     
   1.75984777777745        2.44704425088039        3.91016324162410     
   1.70359834610162        7.87798694732547        5.67549378891562     
  0.120675855351084        2.32878002111235        6.19923660656764     
   6.30417266615668        1.84530277680434        3.84832007738192     
   6.35443880397199       0.211926428199980        6.10400964877127     
   3.91220205164528        1.68790223006795        5.65169104966446     
   2.39024108876177        5.70296487657424        3.91736991786853     
   2.41096133952311        4.06632874770369        6.19652472429631     
   7.84081297077769        5.80627429470879        5.64862053132368     
   5.72809668928620        6.45799351656424        3.93293208532505     
   5.64819066973412        3.93433619558809        5.64011360404185     
   4.13898439001802        6.41249376883336        6.24999331417726     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.472182181540     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.431249577850960E-002  0.385962591049597      -0.494093200820312     
  0.135922234801514       0.308267172212789       0.179738488105187     
 -7.915811843528267E-002  0.300771528157447      -1.704757705036562E-002
 -0.174468127560566       7.620093498134835E-003  0.343201076286940     
  0.376603013093181      -0.152638268325820       0.227955827066896     
 -7.765965430421186E-002 -0.115815276959397      -2.748469452671947E-002
  0.209979253871161      -6.248481547947111E-002 -0.121599002874176     
  0.351668007468079      -0.286236425981001       4.678656373087255E-002
  0.266826263061801      -0.260451151882206      -4.741490082084412E-003
  4.879854078567039E-002  0.140890546442286       0.174981059695121     
 -2.005397775322965E-003  0.125903207734499      -0.146573582529857     
  7.257916550825724E-003 -0.718260192630594      -0.700867626188123     
 -0.486947240165179      -0.156476704651778      -5.235765724870634E-002
  0.229643319067642      -0.225039313922810       0.162493825143792     
 -7.607346500200129E-002  0.455817202840318      -0.406704077294415     
  9.121664764000960E-002  0.428059666864718      -0.230899705906383     
 -0.392669192532003       9.461727998625744E-002 -0.342392934687221     
  0.182335664709076      -0.406194149063522      -3.407648651530280E-003
  6.612437510280822E-002 -0.375804871745924       0.238282619370809     
 -0.155110409620734      -5.677717310670517E-003 -0.696318036127579     
 -8.135319565834829E-003  0.322527614072812       4.592204717740410E-002
 -0.449497148217085       9.972094842760965E-002  0.171878005843642     
 -1.207322965137757E-002 -0.373989576948511      -0.373706198358949     
  0.184310438408238       0.412538996881845       0.216908659492530     
 -0.475426379858766       0.123763306546572       0.212803677888145     
  1.352392995314410E-002 -3.285596906444769E-002 -5.784096303212010E-002
 -9.150144571045429E-002 -0.219382814490453       3.455015810707087E-002
  0.190919165448034       8.301664813638997E-002  8.357968937188601E-002
  7.024636514893508E-002 -0.166297839625001       0.104573476783138     
  9.961146182680476E-002  6.652494187227719E-002 -0.280599203953755     
 -0.108800441433305      -0.124460878661689       8.791858161073918E-002
  0.305715270950541      -3.234761253026316E-003  0.352180053646679     
 -9.240542655631667E-002 -9.001283427179235E-002  0.600762170250812     
  0.184739283533080      -2.443760483381337E-002 -0.166670355810642     
 -7.540755406767159E-002  0.420193043801636       0.397909696581346     
 -0.214993446628468       0.132309085386899       0.308120942132847     
  0.585142819726631      -0.266986876309762      -0.195196808630036     
  6.121798217343376E-002 -5.537197452860797E-002  0.629751405439859     
 -0.149519670969287       0.566901608934363      -0.210397569572842     
 -0.452356773688126      -0.331202528262336      -8.852347837785610E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.26479100244615        3.09485852452685       -4.83551346478750     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.69120124046605       -1.23392935688852      -0.808070200066201     
**************************************************
     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
--------------------------------------------------
  1.834453170537674E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94789015403240       0.188587367535074      -2.342382628842083E-003
  3.495813274864850E-002   7.98465417302412       2.445299752128049E-002
 -2.739788053041157E-002 -2.994619046691115E-002   7.87851057695715     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.194271194341690       0.144695570434799       6.438200068961317E-002
   4.20821873405823       0.196194982790770       2.687050384879862E-002
  0.225075685445959        4.09265146682918       3.426287909145201E-002
   7.85559911891153        7.92328035367629        3.98051430702284     
   4.15467492145243        4.30064304112616       2.906265426482842E-002
   3.81555068728549        7.91853515252510        3.99115212675946     
   7.69898895547171        4.00250848894235        3.97158789245374     
   3.82794400603188        3.86297918525980        3.93727552746411     
   2.00485685303194        2.04331775121163        1.99454666713949     
   5.98223041002867        2.11209019675926        1.96482997258560     
   2.02516058186193        5.99779250218079        2.02187082275160     
   6.00486738581337        6.15269041125677        2.03859517312133     
   2.03070396677450        2.01274221134275        5.95275344380341     
   5.96635853515641        2.07703243317094        5.90951260392313     
   2.04078752503961        5.96893771171057        5.97814616410594     
   5.97849007984840        6.06633476579540        5.96541494704160     
   2.29907006786751        1.61073711578355       9.937026487421845E-002
   1.69499827639102        7.98316673312064        2.38892915949489     
  4.330110481133438E-002   2.32222786694302        1.65385765001474     
   5.65195483898172        2.35058634475509       0.110939162845174     
   6.31727340843262       0.188005445686935        1.64208000765280     
   3.99244749303920        1.73585867097905        2.31390688213597     
   1.73785588136703        6.28938586923706       0.100030840172407     
   2.28928580148954        4.05025681219482        1.59853379801605     
   7.95453132399265        5.82863667680928        2.30930276167159     
   6.27396747804971        5.74807724392900       3.125605794330222E-002
   5.66710585585737        4.04163416532896        2.31765383487235     
   4.08001148878826        6.36380131436699        1.69203072510751     
   1.76360294563590        2.46160782485098        3.92581425214376     
   1.72204579395022        7.89604671180644        5.69212148978374     
  0.121448805391020        2.32952259968595        6.20265993563874     
   6.29987086519376        1.85970899828128        3.85631505742025     
   6.36100866301477       0.214758128331254        6.11852613189728     
   3.92824998360173        1.69359302721116        5.66745441834583     
   2.38545943596549        5.72462976600451        3.93227272089309     
   2.41464459810011        4.03495721683626        6.21168393852406     
   7.84289057745279        5.81569486217519        5.66170226920747     
   5.74808154419996        6.45375450383388        3.94416745014814     
   5.64424378521754        3.94983429505731        5.64869697947983     
   4.16513172008539        6.40711972067743        6.24489640492988     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.474939200278     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.021239713381342E-002  0.324187341549123      -0.431726605147943     
  7.171356476861356E-002  0.292992784100329       7.709064496101040E-002
  9.144509952372877E-003  0.217906155971499      -3.404899998628735E-002
 -0.155263181638915      -9.737995133867460E-003  0.348057405623540     
  0.340960077119933      -0.220595302956346       0.205835713041465     
 -3.922937149663778E-002 -0.115568573482521      -1.025391905227655E-002
  0.205823118040347      -2.994204380792702E-003 -6.193110767401378E-002
  0.275116581128945      -0.288868888545436       0.112263772787746     
  0.115342544633943      -0.195142073414163       0.113230917971863     
 -1.163795689600085E-003  0.156336791769309       0.359167817707962     
 -2.970884535667369E-003  0.103743234590694      -9.866427048547478E-002
  0.141966932166083      -0.699075019073422      -0.674863770022782     
 -0.265637544533747      -0.163366319646940      -0.103668170807769     
  0.222149113418384      -3.145902113191249E-002  8.325090011745277E-002
 -0.162952723713677       0.200415059605435      -0.399042674228973     
  0.714144596540684       0.273496278005460      -0.420963778609854     
 -0.319482498496048       2.920480024353873E-002 -0.253309547976422     
  0.236761969903924      -0.396747165410395      -9.151511835813944E-002
  0.133742047603765      -0.258336631495346       0.101535518724582     
 -0.211499686474852       6.593348680204901E-002 -0.613458129523995     
 -3.531847385069719E-002  0.185214958103308      -1.702512985122251E-002
 -0.411846979775437       5.281146533823855E-002  5.647765930551470E-002
 -7.578427238419852E-002 -0.232546179940887      -0.322336374885420     
  0.241159032292108       0.357439272810565       0.187840661241839     
 -0.574587752439121       0.148017479467836       0.153412867393221     
 -0.129189659547937       7.293309795196780E-002  0.128330154654524     
  1.777631762668968E-002 -0.192961003490593      -3.082311761908880E-002
  0.200591135728452       0.106551332780819       6.243667679890924E-003
  9.885664477693509E-002 -0.224321310892134      -8.078889510907661E-002
  4.894217391265674E-002  8.637158918540762E-002 -0.259010791253479     
 -0.189796773118149      -0.142575951700958       0.146005002853702     
  0.331188898416565      -5.453174666212204E-002  0.318186703626253     
 -8.722545282668241E-002 -9.057352201070258E-002  0.586437415831620     
 -2.889753745251867E-003 -9.433347221671529E-002 -0.156958230513872     
 -1.333427498917744E-003  0.327874748429484       0.355816922236712     
 -0.208479797075171       0.457739334985427       0.314801563196499     
  0.567092848459832      -0.253940169146189      -0.171818173664552     
 -4.864552178335460E-002  3.018939656797217E-002  0.592725387028744     
 -0.106528218391562       0.358741730855126      -0.160954349497018     
 -0.908256408887981      -0.153223005417756       0.142428226504129     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.08698428578570       -3.02487461183323       -9.94107794637335     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.41728320674626       -2.26321963502379      -0.803279435575027     
**************************************************
     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
--------------------------------------------------
  1.834453170537674E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95362310534767       0.196948675417889      -1.877424910540063E-003
  3.494985369323569E-002   7.98849002919945       3.170948666427617E-002
 -2.743677042746944E-002 -2.998869756022928E-002   7.88969372176056     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.195476261341509       0.145894611243124       5.926507696163260E-002
   4.21436090139263       0.203170782387063       3.528914980520441E-002
  0.225729137443916        4.09770809783555       3.730178605865280E-002
   7.85537500117177        7.93067207896347        3.99651121407921     
   4.15681077043130        4.30576261302661       3.249222202573668E-002
   3.81680040050909        7.92610719814155        4.00782977984367     
   7.70000054513326        4.00686069134485        3.98207593232768     
   3.83266744493356        3.87010409420353        3.94531556265214     
   2.01198863503088        2.04179061661489        2.00223013800186     
   5.99140932327439        2.11869047702211        1.96323608068973     
   2.02364213629944        6.00378674460111        2.03110170649347     
   6.00472639205209        6.15298773215215        2.04411223576545     
   2.02548198701767        2.01381604268167        5.96246429185129     
   5.96723951721544        2.07819719622771        5.92225551482043     
   2.05006753812568        5.97801255114488        5.98929884149885     
   5.97377952810332        6.07627307442529        5.98064263253421     
   2.28345385479675        1.61076396743146       0.105329156360284     
   1.68992938116449        7.98769712642511        2.40921736038738     
  3.605488857942770E-002   2.30862059349528        1.67839886557085     
   5.65911226457510        2.34172683446965       9.921259806334486E-002
   6.32769253451123       0.205072091397052        1.65379617580160     
   3.98811863728658        1.74012981648401        2.32788949784349     
   1.75545663562987        6.27336924904059       0.100450854245374     
   2.28747483972841        4.05400772190032        1.61366867743538     
   7.96352549932425        5.83241912678416        2.31731353873311     
   6.28524381970084        5.74186938338826       2.965571009589353E-002
   5.64771993282287        4.03732247287348        2.31332691271083     
   4.07920339571559        6.37465315449077        1.71401077976434     
   1.77023110245545        2.47309340648332        3.93709465003498     
   1.73824875962701        7.91309213072887        5.70555279494393     
  0.120618105284048        2.32856962321583        6.20899370085124     
   6.30195541438072        1.87438129853482        3.86572026968299     
   6.36837036535507       0.216633950020002        6.14342218450094     
   3.94357299788781        1.69793527989804        5.68117147760780     
   2.37972262883930        5.75141955788852        3.94837910409320     
   2.41623975926983        4.01278062812235        6.23086290296928     
   7.85597010610737        5.82143838427359        5.67240340813592     
   5.76761107795252        6.45233726665859        3.96180533681699     
   5.63903863824488        3.96948487438017        5.65521102335564     
   4.17927552683193        6.40035574920327        6.24441341241665     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.473005636086     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.588326076673669E-003  0.277334781328419      -0.341732321569477     
  8.202680669057877E-003  0.284974048183367      -3.802081740633982E-003
  0.115438060253144       0.125525558666399      -3.969722134329173E-002
 -0.111883823894997      -2.925157543550613E-002  0.313131787349282     
  0.287151386683548      -0.258898650062164       0.176890496443228     
 -2.645964043905256E-002 -0.125673143527409      -1.250149404125876E-002
  0.217460622301503       3.749767916942228E-002 -2.440187890562373E-002
  0.181701977055209      -0.269017884649678       0.157446974193744     
 -4.894687302740447E-002 -0.129119011806163       0.186762449258106     
 -5.834346704058013E-002  0.144815620904390       0.451742978517504     
  4.379868620761253E-003  7.646881645999272E-002 -3.840017402996599E-002
  0.237459284207763      -0.617498087359224      -0.557538902282369     
 -6.092213334530885E-002 -0.168607807527123      -0.143629285694268     
  0.210244054165752       0.167692576269014       1.502222846551752E-002
 -0.239349498009878       2.187677402088322E-002 -0.380802646182145     
   1.22874290421194       0.115119870833783      -0.544926685888883     
 -0.211135980907458      -3.969443963752071E-002 -0.180941589493808     
  0.257499606525770      -0.369835489798871      -0.168692482919460     
  0.223542872301950      -0.125449230229540      -3.493234875777754E-002
 -0.241274012828715       0.118702994912297      -0.453909590345182     
 -6.911865833319947E-002  3.341790202091140E-002 -7.499261586558906E-002
 -0.348577268033371       7.357481791662813E-003 -4.650631895866681E-002
 -0.150103840712767      -8.290026855532591E-002 -0.271186710248852     
  0.266469957789865       0.298010497016176       0.163709500782925     
 -0.627972184791391       0.150759847487927       8.600324331616387E-002
 -0.242014506801035       0.162038926870879       0.219956573508980     
  0.106733240403763      -0.150532780950879      -7.050900974055109E-002
  0.228921173078237       0.120637184657769      -7.285664295247687E-002
  9.965705722743629E-002 -0.251003693037601      -0.178655204678490     
 -5.259821114437858E-004  0.107527354944182      -0.213539824370926     
 -0.254659802456194      -0.145338214675132       0.176837714666338     
  0.319283668205216      -9.805749876963865E-002  0.322512055129553     
 -9.526209712521659E-002 -9.585048428117056E-002  0.521779215667505     
 -0.171985917294160      -0.141146804956641      -0.138646447143873     
  8.562523667549468E-002  0.193730025338677       0.311680209983273     
 -0.197013477237561       0.644636673257152       0.291142723016260     
  0.427475659877269      -0.210383908545285      -0.110660557390653     
 -0.129283798014110       9.471407262067454E-002  0.489894167312028     
 -4.248538288834063E-002  0.123527746738517      -0.110387698770221     
  -1.18997817918708       7.198282296797406E-003  0.323515912708398     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.42469009173013       -9.20298270815797       -15.5524299757107     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.78831908400144       -3.08585769670158      -0.635067042091640     
**************************************************
     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
--------------------------------------------------
  1.836912547790829E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95975839233919       0.205852134746139      -7.903951381571933E-004
  3.493968356984944E-002   7.99159244005838       3.858229985902707E-002
 -2.747524765210410E-002 -3.003075359795769E-002   7.90075819884266     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.196317116218445       0.147428066746812       5.335219507394983E-002
   4.22077804175453       0.210959883300923       4.431078041347031E-002
  0.226773481965582        4.10213313317676       4.022983099335486E-002
   7.85485858169452        7.93794393762099        4.01366658179118     
   4.15936773546397        4.31013567674982       3.624021170378589E-002
   3.81815376477631        7.93329074281530        4.02432789325492     
   7.70211900284369        4.01086935821518        3.99260343819462     
   3.83785752818537        3.87676306864975        3.95338383512562     
   2.01920946815052        2.03912595357302        2.00989153444715     
   5.99967824073945        2.12599132055688        1.96416236092702     
   2.02273710964876        6.01030282114393        2.03992961988666     
   6.00592308429222        6.15021856496844        2.04726648248986     
   2.02108904076319        2.01451327039688        5.97169436242130     
   5.96971838083260        2.08062899248879        5.93653691494413     
   2.05869409194458        5.98578684232820        5.99914219433344     
   5.97430506122390        6.08574795376684        5.99403938263896     
   2.26340243086032        1.61122162248279       0.112464087353989     
   1.68683243451650        7.98744555483651        2.42579894085600     
  3.086282375668717E-002   2.29350436924648        1.70205402596081     
   5.66305805497785        2.33526772042931       8.296976250640629E-002
   6.33791025557560       0.222497626758419        1.66378390994931     
   3.98059168843213        1.74427728228209        2.34096825210689     
   1.76942134073214        6.25563085089468       9.914939808357726E-002
   2.29220072586990        4.05813613797380        1.63246740009718     
   7.96597450208889        5.83905340196591        2.32767969529382     
   6.29221450478433        5.73919928123385       3.366864895531446E-002
   5.62986303943604        4.03220127502140        2.30730169938645     
   4.07903219104686        6.38774964981110        1.73626211275332     
   1.77864575835876        2.47766725937261        3.94240174479850     
   1.75410951742022        7.92998016406689        5.71475670520029     
  0.115228496478366        2.32553252629932        6.21908043282622     
   6.31025649581137        1.88813866395119        3.87602284521096     
   6.37569255298519       0.218164141263860        6.17791896563554     
   3.95714458851215        1.70075578114243        5.69104759519422     
   2.37567741452454        5.78049534668648        3.96703640819593     
   2.41625391193586        3.99956313849309        6.25323628447586     
   7.87551947600009        5.82272088926366        5.68066704074402     
   5.78635861704678        6.45189978451718        3.98500558548197     
   5.63430860608232        3.98977765764803        5.65974761660838     
   4.17717572941827        6.39381477382366        6.24950110488592     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.487555177686     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.193010805374397E-002  0.242946598839779      -0.227536027405151     
 -4.274502371226490E-002  0.261896162424046      -7.451004321692194E-002
  0.219115503565066       3.662011735286995E-002 -3.126167522673499E-002
 -4.087076223093358E-002 -4.434533028149575E-002  0.243994037039806     
  0.227953581328363      -0.261788236429997       0.145981690528620     
 -3.330375509029362E-002 -0.146409537231104      -1.702164223368374E-002
  0.239416021194502       5.468072971619570E-002 -9.087562826509051E-003
  7.935300354849295E-002 -0.241721419291413       0.185002424444558     
 -0.218638738113500      -7.233307018864796E-002  0.238711052424161     
 -0.105657526957226       0.100574957684975       0.447117956326182     
  8.871970448010013E-003  4.543775776515821E-002  2.726028655839048E-002
  0.278890223973125      -0.474939359611448      -0.371006561885921     
  8.643556091295403E-002 -0.164214077090682      -0.173633778962250     
  0.194510285402165       0.319108109069080      -4.181464754123260E-002
 -0.291883731189710      -6.925236319641474E-002 -0.345905897726002     
   1.40315030613540       6.887657742061409E-003 -0.564022635999790     
 -7.378185797403576E-002 -8.932962506942559E-002 -0.106616113767856     
  0.258430411352407      -0.321899096575321      -0.232431947237735     
  0.326984058728312       2.915677203899020E-002 -0.171112247139164     
 -0.256310954300833       0.171320675354650      -0.235363002668444     
 -0.114325219181301      -0.108331476187792      -0.108878062817486     
 -0.265878526439559      -3.786334586062217E-002 -0.137230554846499     
 -0.228832704381428       4.895199011077191E-002 -0.224971754905245     
  0.249407124993665       0.248672503901950       0.132996490513546     
 -0.615945289870057       0.124281755607177       1.944170869886690E-002
 -0.306195094087741       0.218085407133503       0.219299646921607     
  0.186907393096324      -8.964509308810606E-002 -7.749285871177647E-002
  0.283193808892505       0.114925375321913      -0.140048386905873     
  7.460161588304140E-002 -0.239015282695548      -0.222097514123741     
 -7.276999602675099E-002  8.791286612617916E-002 -0.149287035124635     
 -0.274586532696851      -0.132858757161485       0.177561936220799     
  0.271082546583558      -0.134648509069300       0.363825958080572     
 -0.115492396280502      -9.895360278632609E-002  0.399636830383168     
 -0.287835492660887      -0.153558353593810      -0.108520188486876     
  0.156511942764524       3.567128293846455E-002  0.247259584301064     
 -0.199055441621341       0.715082907038300       0.231647003495738     
  0.242834267470256      -0.141812252072588      -2.003035780928821E-002
 -0.191543127612361       0.144440268361491       0.324424835813631     
  2.902869373787113E-002 -9.537903300856265E-002 -5.924825673962433E-002
  -1.11935955227495       0.108229830044969       0.431643969209333     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.48855108800864       -15.0496438030220       -21.2784155666184     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.934453266391868       -3.78799769319408      -0.223569972490703     
**************************************************
     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
--------------------------------------------------
  1.836912547790829E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96532137567500       0.215587503803179       6.780995346983530E-004
  3.492928796229239E-002   7.99424952999681       4.495554873412753E-002
 -2.751156856904547E-002 -3.007045276722259E-002   7.91120260997036     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.197354043878816       0.148984699164561       4.726025751109564E-002
   4.22643275227746       0.219409599403277       5.325184871614248E-002
  0.228327395396490        4.10668874234302       4.276115218043695E-002
   7.85326083257708        7.94526109924956        4.03060881149364     
   4.16218786769687        4.31442411843400       4.010801347423484E-002
   3.81917672677276        7.94021217067697        4.03957500475883     
   7.70376150950864        4.01476783970751        4.00292058326239     
   3.84297349861764        3.88299244363163        3.96116105394955     
   2.02551884501540        2.03610354063014        2.01789149869580     
   6.00748993546135        2.13519170207754        1.96748319742842     
   2.02117950358072        6.01679495385383        2.04846800975047     
   6.00724908774535        6.14595176927925        2.04737664152563     
   2.01710634291853        2.01464432370899        5.97966923486403     
   5.97248338811116        2.08561196614185        5.95091142670315     
   2.06435736550574        5.99261822404921        6.00612656458145     
   5.97968621838630        6.09525144442567        6.00524099097369     
   2.24048664187994        1.61003924196215       0.120762802529867     
   1.68594507697822        7.98343345822540        2.43907003844857     
  2.815841887409849E-002   2.28046176850049        1.72271636917994     
   5.66287486841994        2.33384645394185       6.435435817378948E-002
   6.34679486092780       0.238557830083408        1.67262945860828     
   3.96946680760451        1.74619057475458        2.35239364092456     
   1.77928369031241        6.23885561574120       9.545757129393904E-002
   2.30230895236060        4.06113786847362        1.65253283891617     
   7.96069081777536        5.84685037414781        2.33758287581191     
   6.29510521969845        5.74051984277116       4.123760967508185E-002
   5.61434224702851        4.02736497739680        2.30251780894800     
   4.07888518437789        6.40263943446799        1.75653803450039     
   1.78602370412813        2.47711036221151        3.94324471884603     
   1.76935317651948        7.94902247541286        5.72250918146062     
  0.106231171287810        2.32082879042760        6.23152701880019     
   6.32376116925224        1.89967152285900        3.88974558017927     
   6.38184470018662       0.220973908816062        6.21783017224994     
   3.96483643833328        1.70157016487587        5.69737037105860     
   2.37396353931295        5.81025489256328        3.98775844432046     
   2.41274212507135        3.99611953663164        6.27711186757515     
   7.89651448964508        5.82116338069195        5.68905728049685     
   5.80283581821510        6.45244639684858        4.01184065747851     
   5.62994863787556        4.00659967896234        5.66281434168311     
   4.16144605465669        6.38797033971995        6.25964053290609     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.509827149326     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.029518686963350E-002  0.221235544784489      -0.104748320495601     
 -8.638350711721604E-002  0.222173865626887      -0.140310313214442     
  0.322687682947553      -4.561805909057639E-002 -1.959510016554402E-002
  4.841168561317526E-002 -4.659038073251077E-002  0.155964290056103     
  0.149091825964431      -0.227663862989743       0.102922014902855     
 -5.317454000142262E-002 -0.176232349694977      -1.591895263705740E-002
  0.276267364903552       5.407452998162940E-002 -8.530509834364274E-003
 -3.642875370841852E-002 -0.215586899160587       0.202953229010111     
 -0.388948302451616      -2.960160173629071E-002  0.258756343051109     
 -0.150592637746325       1.691408282592502E-003  0.378586148893131     
  2.302947955919449E-002  9.094228777416634E-003  7.583564930332051E-002
  0.272182090902878      -0.294503722908347      -0.143664256047299     
  0.170722173381790      -0.129349904979056      -0.180877893526964     
  0.174191734722862       0.390566293247984      -8.142960586122366E-002
 -0.316647670447781      -9.530268681291650E-002 -0.267113272321880     
   1.23526501311304      -5.159063211162895E-002 -0.481437750506758     
  7.269696262470791E-002 -0.105821902090865      -4.830788479902151E-002
  0.227433295513331      -0.260899281950664      -0.272938607026289     
  0.448025885139386       0.174492773248159      -0.277634340106566     
 -0.260681988521387       0.212914359195414      -1.713172726565357E-002
 -0.158400175827005      -0.212470081595534      -0.118705378186158     
 -0.176344627796102      -6.629859966382004E-002 -0.202520638557609     
 -0.307997088892014       0.154169943572228      -0.185264195351997     
  0.201294722985798       0.230745530556593       0.105868840776134     
 -0.545742792144890       8.000326168045167E-002 -3.111453782972678E-002
 -0.331311276625995       0.239711537328404       0.157635463772872     
  0.243792052195560      -8.580797972801724E-003 -6.033821149904688E-002
  0.365863078608723       8.633466765168653E-002 -0.187021793835927     
  4.070412519107393E-002 -0.194128870964406      -0.211102502498677     
 -0.173537419604229       3.082357351919784E-003 -9.295901981937472E-002
 -0.241860806898247      -0.105614581988482       0.158231016390020     
  0.192169060287685      -0.157435194110854       0.418597746737802     
 -0.147280239795120      -9.628692847238492E-002  0.237825428919721     
 -0.328902449232807      -0.123098900023219      -7.294151264397120E-002
  0.195687223800645      -0.130766609168231       0.174590516003758     
 -0.205378233444061       0.674020730683818       0.143750029645694     
  7.149366706150323E-002 -5.570984069078087E-002  6.460305387802667E-002
 -0.234620746394481       0.178869116494121       0.118023708768276     
  9.460159651779307E-002 -0.257446193635289      -1.556008106477364E-002
 -0.741175143514522       0.156764446821740       0.469499612980270     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.92254183115705       -19.6102810148190       -26.1974299642821     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  4.602768178962637E-002  -4.42005854392870       0.312215144152333     
**************************************************
     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
--------------------------------------------------
  1.836912547790829E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97041538811243       0.224902831482462       2.526343446045499E-003
  3.491960346066526E-002   7.99689651742395       5.111051585719910E-002
 -2.754439946651191E-002 -3.010633730608637E-002   7.92064343414809     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.198590076781224       0.151030620195784       4.091295266628086E-002
   4.23199867312118       0.227975130285895       6.194014917393559E-002
  0.230606534385156        4.11142792004718       4.470089508416158E-002
   7.85130473657031        7.95169243409730        4.04743084575948     
   4.16490520289685        4.31817649050670       4.443543234557572E-002
   3.82041526352315        7.94679805942939        4.05451559059027     
   7.70542712886416        4.01734825011404        4.01302912735049     
   3.84797399071990        3.88904266486270        3.96905216254661     
   2.03100162304328        2.03332446468602        2.02650198864129     
   6.01383917787740        2.14495638620433        1.97290318394465     
   2.01984222629757        6.02358356146160        2.05700318007336     
   6.00915422990851        6.14079307251210        2.04610888471638     
   2.01399528035852        2.01388839016661        5.98604598222427     
   5.97520686018881        2.09272897170764        5.96402145135873     
   2.06792621212729        5.99936845762991        6.01113012170394     
   5.98972914959071        6.10303505347201        6.01358901084172     
   2.21661194405860        1.60742377371571       0.130671746277840     
   1.68766494522196        7.97735443618245        2.44816800558315     
  2.802329643906648E-002   2.27239355372109        1.73994870453302     
   5.65913237871423        2.33650358873734       4.876551575664177E-002
   6.35361082572729       0.252526084340318        1.67994463490408     
   3.95537326902096        1.74657948178266        2.36149209276703     
   1.78544480066677        6.22314785787016       9.114983838053445E-002
   2.31691408406585        4.06482324375268        1.67347360501205     
   7.95068316445252        5.85479717534229        2.34570375789378     
   6.29396946035930        5.74609323512160       4.980495944257148E-002
   5.60256489409125        4.02359813149759        2.29736581165634     
   4.08248411777879        6.41923363422937        1.77454584811360     
   1.79247280576754        2.47382293432129        3.93960639584020     
   1.78057464678614        7.96805741767906        5.72790553080231     
  9.502865205959113E-002   2.31614763589336        6.24542313588830     
   6.34102777247227        1.90944214772313        3.90755807849339     
   6.38811397083809       0.222702969312671        6.26086574805922     
   3.96801682567799        1.70100739396617        5.70213987513461     
   2.37681646662731        5.83768519190184        4.01046609711279     
   2.40494853348847        4.00160083359389        6.30120349153137     
   7.91534474381185        5.81950390723771        5.69753149345697     
   5.81263882518209        6.45425542471666        4.03944608102901     
   5.62709781372159        4.01793515851955        5.66550905827471     
   4.13590650540495        6.38384037535330        6.27626186183674     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.521371390321     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.112201715626363E-002  0.206041875485084       3.513969414412646E-002
 -0.111657194763865       0.171624475468024      -0.187260320027482     
  0.401542495904272      -0.120584532825962       1.043952143583347E-002
  0.130742290111309      -2.822089028257508E-002  4.975361115285482E-002
  7.294441900449974E-002 -0.166109697268224       6.248564318204658E-002
 -7.498181481102698E-002 -0.200836718252037      -2.946148001311494E-002
  0.319099858513481       3.367104744202939E-002 -3.582615124059316E-002
 -0.141586684645819      -0.201166442874421       0.193400789565615     
 -0.565517171503374       1.447414825336734E-003  0.233791244859123     
 -0.177415779333045      -0.128464683998574       0.280665320843652     
  5.046742537757065E-002 -3.461944487330877E-002  0.101860123249302     
  0.233705576419638      -0.101757695971600       6.435283720013921E-002
  0.194912048075616      -6.184871486491859E-002 -0.161477015955107     
  0.158756924890736       0.365144067596852      -7.416854068302374E-002
 -0.317658484527864      -9.273589983461659E-002 -0.145042220759770     
  0.827785627282350      -6.073731241107556E-002 -0.303018671144279     
  0.224278316056675      -8.933554780537036E-002 -3.532119375976406E-002
  0.168504785605056      -0.196673191042221      -0.275378278351845     
  0.581703645897169       0.295436913184539      -0.349143802236183     
 -0.264005977266728       0.244925585896391       9.723619376453144E-002
 -0.188595476802562      -0.270043138925417      -0.104242960223921     
 -7.615012594716186E-002 -8.808903943753886E-002 -0.229426274570509     
 -0.383227506437972       0.242256997956263      -0.193160671734877     
  0.138213114533623       0.228756289961866       8.158212974320034E-002
 -0.442989292805008       2.769187838379256E-002 -4.826866737944233E-002
 -0.312061829447357       0.219622547565898       6.359269833023626E-002
  0.273014637182434       7.703685437584970E-002 -4.688903163479899E-003
  0.425860706461366       3.663434186315687E-002 -0.215029683744301     
  1.433927019519953E-003 -0.132030812217329      -0.125146042857738     
 -0.275312450891617      -0.129373948354263      -4.443839145537220E-002
 -0.160003313208997      -7.408967439487814E-002  0.122793705263176     
  9.744205589928662E-002 -0.179841043040959       0.496739953654853     
 -0.201279226505158      -5.295832702160052E-002  4.006936263370365E-002
 -0.327393122296402      -6.291849038032143E-002 -3.869959453347568E-002
  0.195624066618029      -0.279195059601416       0.119255523565209     
 -0.210367057896002       0.561373480959227       3.317585497030835E-002
 -4.822622223413642E-002  2.471252468373145E-002  0.118332359262203     
 -0.240667360876700       0.196290448379939      -7.810339693628007E-002
  0.147143523989562      -0.350546999958477       1.808278407204710E-002
 -0.192219715322596       0.169082341937537       0.442377088051810     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.6917454308307       -23.6603334872366       -30.3634058744038     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.08327968498717       -4.91850474008942        1.04755539272730     
**************************************************
     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
--------------------------------------------------
  1.836912547790829E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97515978327727       0.234906157007552       4.123985880616354E-003
  3.490999560408817E-002   7.99921664470470       5.682884143131771E-002
 -2.757428374337665E-002 -3.013900115560898E-002   7.92923693068141     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.199542055653381       0.153556981790475       3.419272781990892E-002
   4.23764891549328       0.237537153668029       7.030956825888016E-002
  0.233653807848302        4.11583248649206       4.663324716846147E-002
   7.84942268241615        7.95847679249207        4.06329253512128     
   4.16717731791661        4.32177305820925       4.797126748779774E-002
   3.82161060441426        7.95312345418877        4.06868130789676     
   7.70771723596855        4.02054852426559        4.02236079268190     
   3.85254550021186        3.89546701744996        3.97607248661172     
   2.03435186368220        2.03058765750328        2.03581337655396     
   6.01962176602324        2.15550455691731        1.97951844940893     
   2.01848229510005        6.03035977064143        2.06463512596453     
   6.01181862951896        6.13551642636791        2.04500064411753     
   2.01161246875423        2.01329949640778        5.99086983295080     
   5.97753248633278        2.10225609810365        5.97553328525234     
   2.06980649064596        6.00541904976465        6.01456771992685     
   6.00296013611601        6.11146457936600        6.01916995676530     
   2.19357623955680        1.60378817793654       0.139768460932310     
   1.69300410925553        7.96826790779586        2.45148454120832     
  3.379838121148088E-002   2.26904622251767        1.75238295095718     
   5.65163479939995        2.34230473241993       3.494364509851805E-002
   6.35650989497289       0.264703738824103        1.68460691006043     
   3.94164630490838        1.74785585238072        2.36625887606319     
   1.78613161841335        6.20984193816380       8.455136504914774E-002
   2.33503866297383        4.06999127921297        1.69473847507329     
   7.93699428628815        5.86163040486129        2.35239173412206     
   6.28856765988060        5.75500432328669       5.795192770177351E-002
   5.59245258978262        4.02023594581306        2.29010047270438     
   4.09012826445383        6.43686742983349        1.78830208978643     
   1.79730649161087        2.46959616873098        3.93314134120974     
   1.78718893885444        7.98703973226316        5.73188284825995     
  8.126253013614809E-002   2.31030977549855        6.26103175516179     
   6.36144760991964        1.91706026419718        3.92749269921252     
   6.39348046050718       0.225320463759286        6.30486455729973     
   3.96663813052942        1.69991972813590        5.70464969135473     
   2.38353057137859        5.86061845484598        4.03624681552499     
   2.39334618386987        4.01349695373834        6.32508512387737     
   7.93339607051830        5.81688957961772        5.70711857504517     
   5.81787213574464        6.45799333005127        4.06405812768108     
   5.62540003581082        4.02393082604737        5.66717360051560     
   4.10813946327714        6.38286135572930        6.29711136760491     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.507876293785     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.552514778730876E-002  0.196875710485501       0.161778739537817     
 -0.124165473635145       0.117633844964361      -0.228404186169963     
  0.450013326324483      -0.177126070046017       2.490745013927009E-002
  0.208034631623909       2.512247919068386E-003 -4.942315600939529E-002
  1.186328372477555E-002 -9.112114182318175E-002  2.338646879537296E-002
 -9.443364304558971E-002 -0.213232778484259      -4.396014278508315E-002
  0.359803667418230      -3.556635991981901E-003 -5.586487729187324E-002
 -0.229777451605843      -0.203888326242871       0.173981671879741     
 -0.696646938293815       2.728955869475275E-002  0.142970509865622     
 -0.191021626898437      -0.282477844854168       0.152674254382449     
  0.100390309848105      -9.603586788029594E-002  0.106527992046098     
  0.153837299885649       8.808382897490158E-002  0.205581956190687     
  0.166950379700386       1.862971295696780E-002 -0.113075063914053     
  0.145887496603893       0.276765153991584      -3.554726637815654E-002
 -0.313528732972697      -6.877631277116117E-002  2.289905743209632E-002
  0.380342704920764      -6.991603021907983E-002 -5.459065571922053E-002
  0.376766904987210      -3.973521436771595E-002 -1.975666007217288E-002
  8.337457123263058E-002 -0.106366799136488      -0.230758791005349     
  0.643438820304902       0.378729092123150      -0.377528482158825     
 -0.255393174538242       0.270221071855786       0.168653323304407     
 -0.185958664205574      -0.283314486131893      -6.400495155816562E-002
  2.115838778679945E-002 -0.109636970568470      -0.219393725806894     
 -0.441534564220811       0.308649466221005      -0.202241076962199     
  5.736566611316010E-002  0.227549248294429       5.820620794285757E-002
 -0.298760181294269      -1.835391400627370E-002 -4.244748823681783E-002
 -0.249733568112236       0.167218241341574      -1.572902558887755E-002
  0.299179538937598       0.179660137327063       9.048185068038429E-002
  0.442685806561850      -3.622251504062975E-002 -0.210360846449351     
 -3.828434748532079E-002 -6.656131879149760E-002 -4.156673598825631E-003
 -0.374552240379613      -0.283660214119406      -2.287479201835850E-002
 -3.543568694804770E-002 -3.114817297461743E-002  7.519489404983255E-002
 -3.176234944973858E-003 -0.195794324688108       0.545304247676439     
 -0.262238042216795      -7.271935646985478E-003 -0.187213108489845     
 -0.284428142521383       1.460748373266214E-002 -1.410238156910484E-002
  0.164136479151050      -0.396950599082638       3.542166511110648E-002
 -0.201200089051910       0.389593501087281      -8.928183402512327E-002
 -0.143284651692751       0.108486087882647       0.128373530438034     
 -0.221596599820091       0.204693112322681      -0.256673970922968     
  0.181232606181179      -0.366157892065779       3.438866618665679E-002
  0.328641767667789       0.172925867944840       0.371815955654913     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.4703651506676       -26.3786892016079       -33.3047094281206     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.78518842632730       -5.25881388290068        1.98890709306357     
**************************************************
     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
--------------------------------------------------
  1.836912547790829E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97963017459147       0.244798576395770       5.804952375172739E-003
  3.490144639177960E-002   8.00100452136934       6.156632335254993E-002
 -2.760041718660004E-002 -3.016756530192672E-002   7.93675184077115     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.200741604280750       0.156474246405193       2.767010721240623E-002
   4.24239792846621       0.247080221519139       7.861686162636403E-002
  0.236926733846418        4.11943684773410       4.882276325650334E-002
   7.84782758045989        7.96487142382678        4.07805074652964     
   4.16943590333768        4.32471447038582       5.066328450298119E-002
   3.82233798005559        7.95838236128274        4.08165297551573     
   7.71057750461399        4.02341484302389        4.03069921167676     
   3.85671557280907        3.90216361804523        3.98259772712405     
   2.03489904438910        2.02788777948235        2.04597264302392     
   6.02472513412098        2.16430922791094        1.98700275810524     
   2.01726650757226        6.03642164912933        2.07103510210296     
   6.01550485920251        6.13002384048114        2.04344618003320     
   2.01079168288055        2.01305369504814        5.99421084380107     
   5.97943114399709        2.11261585162396        5.98584803271959     
   2.07078987568336        6.01118176409376        6.01703907745577     
   6.01712500578698        6.11954507309264        6.02274086221336     
   2.17614471718713        1.59941667078108       0.150923576653691     
   1.69831572714439        7.95729911386270        2.44902244605952     
  4.511234549607226E-002   2.27008838581185        1.75947863892631     
   5.64020713084487        2.35218364417147       2.470976860446235E-002
   6.35728389946210       0.273641608140338        1.68813145736623     
   3.92934166753233        1.74763531528601        2.36714075958286     
   1.77987052709163        6.20129006718697       7.691328389161763E-002
   2.35455207019657        4.07746112189367        1.71552793331419     
   7.92073357202828        5.86832592616828        2.35732534155866     
   6.27975725948784        5.76594351769286       6.481426638714151E-002
   5.58440374734250        4.01752424465641        2.28229022280833     
   4.10219922772106        6.45342006350234        1.79878328770333     
   1.80176668878298        2.46417046447704        3.92360229782028     
   1.78662440737833        8.00507325400294        5.73379949730882     
  6.625731454445967E-002   2.30375660497928        6.27853563204025     
   6.38373073437321        1.92257527014122        3.94934970636681     
   6.39497565597694       0.227459577219026        6.34592491473053     
   3.96074996140657        1.69778254234571        5.70529743806434     
   2.39283689610701        5.87850828676557        4.05978026948097     
   2.37769323318701        4.02707280689863        6.34660552155993     
   7.95052065726493        5.81487796383943        5.71697261664957     
   5.81859088515992        6.46218158928146        4.08557690859586     
   5.62552347779860        4.02386004777040        5.66969696787480     
   4.08430495261314        6.38337899738213        6.32236496941025     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.469063662495     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.722787287366666E-002  0.193455225757363       0.268206652284533     
 -0.123782074637334       6.631622446506392E-002 -0.252042748324431     
  0.470849887901372      -0.212615199751374       1.965189532890714E-002
  0.276257959536730       2.516718007369289E-002 -0.139420419960611     
 -4.677067342331839E-002 -1.390720133470870E-002 -4.541351303088650E-003
 -0.105737776437620      -0.211254988912618      -7.136789596346461E-002
  0.401859877887711      -3.763035589255663E-002 -6.526658080224843E-002
 -0.301239022961169      -0.221925241268568       0.135727762740409     
 -0.748546957329694       3.496462944533035E-002 -8.254016904929693E-003
 -0.188193640646390      -0.422136707640765       2.866300006966296E-002
  0.161769633834982      -0.162398240458877       8.170207641840813E-002
  3.673765565810019E-002  0.264672306595031       0.291327493241364     
  8.208241907515174E-002  9.152249796144030E-002 -4.079312913410104E-002
  0.135050304710865       0.139715382642302       3.620514431356756E-002
 -0.315824107566683      -4.788746247014034E-002  0.208305439550290     
  9.744248512911891E-003 -7.984270112159507E-002  0.218699242144927     
  0.497755639006509       2.359151507905742E-002 -3.666179311777647E-002
 -6.942559984597824E-003 -1.613206589528517E-002 -0.145095453192798     
  0.585213971450121       0.421972567739227      -0.361866855743468     
 -0.222932969068031       0.263670929708071       0.212073721151189     
 -0.159474558447952      -0.244579807181419      -1.071899797444191E-002
  0.131821212289607      -0.123414229488998      -0.172121660378796     
 -0.462129934859877       0.344096129972687      -0.185468321154202     
 -2.644501193774357E-002  0.234781939116030       3.129233549184986E-002
 -0.103447339214410      -7.124754079492431E-002 -1.419447846035208E-002
 -0.151553775841158       8.771207082964257E-002 -8.377280166143361E-002
  0.324139340922572       0.268783394744727       0.207877444590417     
  0.387907030253778      -0.115353732801510      -0.187094453899226     
 -8.874016645823582E-002  1.018200352082805E-002  0.157702854363113     
 -0.439451147840215      -0.403035059961912      -1.726224095214576E-002
  0.105521302873474       1.553582192867739E-002  2.159340067811233E-002
 -0.102570944555747      -0.199827377123345       0.527523399605803     
 -0.314624021205327       5.107426662419477E-002 -0.407872146079740     
 -0.192127845211663       9.818127027544257E-002  2.029102075076461E-003
  0.115296009852737      -0.476003628012321      -5.025921945305031E-002
 -0.158207926326500       0.176408138976070      -0.197814011727341     
 -0.210604920107065       0.182901095503107       0.100186596347231     
 -0.185521945978964       0.200823675639067      -0.404396579256648     
  0.191026834683434      -0.307297061173356       2.579518375758262E-002
  0.670211350571850       0.168508728473421       0.263956460410317     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.0564197217459       -27.0603654377218       -34.7417435471891     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.73212222963029       -5.50173142616311        2.85494031726307     
**************************************************
     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
--------------------------------------------------
  1.877790223475786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98303549694618       0.255436475137074       8.049899234702281E-003
  3.488957304976367E-002   8.00172419947283       6.590970094809473E-002
 -2.762191700924480E-002 -3.019106484902656E-002   7.94293431097797     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.201856940614957       0.159627977375657       2.177260071815911E-002
   4.24612330371968       0.256560165632948       8.729576948485182E-002
  0.240635859121260        4.12164893276364       5.133109967053891E-002
   7.84596333576745        7.97078847749347        4.09217149113654     
   4.17098738572915        4.32776461957203       5.322565157378139E-002
   3.82227695376909        7.96268422024123        4.09388379647734     
   7.71327771890234        4.02674136988804        4.03920997679847     
   3.85964036227204        3.90878939867913        3.98838080723009     
   2.03279147616961        2.02483313294154        2.05598232407061     
   6.02878845472815        2.17021571963248        1.99575212208672     
   2.01617207843824        6.04125000832992        2.07741878507652     
   6.01791734407463        6.12647134040808        2.04286064374208     
   2.01028396473558        2.01363065351820        5.99711579516708     
   5.98098405220577        2.12440979255492        5.99635161268849     
   2.07161429817837        6.01597694400694        6.02012707436853     
   6.03005821096134        6.12751223644589        6.02636530232193     
   2.16490356594420        1.59552838884025       0.162370067718877     
   1.70334809779321        7.94371448172320        2.44311703530709     
  6.173352677079472E-002   2.27712248331273        1.76087311576268     
   5.59928683498995        2.33579699748692        7.96148488167674     
   6.35456140185728       0.280214886407146        1.69055732336162     
   3.91999963513336        1.74597351581761        2.36554218126903     
   1.76666303912563        6.19613963095295       6.731813915750832E-002
   2.37364304136334        4.08945625156252        1.73642095230277     
   7.90360942557124        5.87455219705209        2.36171134824058     
   6.26787207448901        5.77752264091554       6.760585340736278E-002
   5.58132225240252        4.01764656655353        2.27655129185876     
   4.11832267276360        6.46843749407843        1.80635637000943     
   1.80402023818718        2.45775269987671        3.91468231985181     
   1.77750602074599        8.01869103953180        5.73528235888229     
  5.352895399749231E-002   2.29894457867712        6.29543428640350     
   6.40333663036859        1.92640088164129        3.97621418857263     
   6.39141748223633       0.230197200573596        6.37928298971887     
   3.95190418795188        1.69545574327846        5.70539939545534     
   2.40288540165004        5.88998098844219        4.08008881917441     
   2.35937450396168        4.03845823106899        6.36373223276450     
   7.96376575533599        5.81577370221538        5.72631914516575     
   5.81489321735501        6.46857334548822        4.10283229275516     
   5.62798872369853        4.01946269221337        5.67243030680375     
   4.06882610004705        6.38567015207021        6.35063994303620     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.431412938880     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.744387893459078E-002  0.197534546474202       0.340403896927616     
 -0.117273827320189       3.576849762749194E-002 -0.267947295899854     
  0.459509843271242      -0.230629305410032       1.686694117337723E-002
  0.326961901390085       3.945059107830733E-002 -0.211173962774784     
 -9.656082269448270E-002  5.111782451016917E-002 -7.527124898090764E-003
 -0.107655526953488      -0.184525366112138      -0.112071808527093     
  0.436894656941134      -6.826874636703641E-002 -8.186613578615004E-002
 -0.349189805032586      -0.263829546642940       7.868048871290413E-002
 -0.713442527127752       4.580518565960229E-002 -0.194206007264413     
 -0.181052372537910      -0.484812204239184      -7.118012264836604E-002
  0.218343925942315      -0.238464584760316       2.639398808890156E-002
 -5.903204977852654E-002  0.405701184825072       0.334621817010334     
 -1.711978013444469E-002  0.136929953499486       3.396028832872255E-002
  0.120936900528441      -3.146636348282850E-002  0.116186841353089     
 -0.324243608625024      -3.416195318466085E-002  0.365931413668504     
 -0.255143202357850      -8.367463692672483E-002  0.446798207956817     
  0.576514755068317       7.701563852474974E-002 -0.103603513143512     
 -0.100292852161684       5.857178372221783E-002 -4.419567069942903E-002
  0.433416002987325       0.412127561065951      -0.309721552645824     
 -0.175441690488702       0.226694781074654       0.180558779066489     
 -0.100169301176440      -0.181861865621595       4.181675229348116E-002
  0.208052471051552      -0.131075779052572      -9.852019931945845E-002
 -0.440650458865629       0.358942849272024      -0.170697505124490     
 -8.267089637316818E-002  0.252188578530520      -3.613857142543064E-003
  9.833762772937650E-002 -0.116182382639319       2.292227516027795E-002
 -3.396847032487284E-002  2.240169108912423E-003 -0.108370994248827     
  0.331358948684268       0.321270172695671       0.320808286342167     
  0.257838130141824      -0.184218149446223      -0.154744801628554     
 -0.130665024024915       8.024172669455318E-002  0.350546438510623     
 -0.452842633965746      -0.483640426715889      -1.785484523113277E-002
  0.230306174171849       4.593784490070162E-002 -1.411045673076617E-002
 -0.173126706833532      -0.198918866843347       0.462979442784044     
 -0.334020655044163       0.120484584591626      -0.558505013308896     
 -0.100870758542618       0.174323750262601       1.229399766717286E-002
  7.293082333061796E-002 -0.511680805783311      -6.832394503587277E-002
 -8.469047498897618E-002  1.425746647514436E-003 -0.271257891452515     
 -0.249436280851781       0.243597345887195       5.008217762021686E-002
 -0.141614546746820       0.178837350027054      -0.482538235536863     
  0.168656180705312      -0.185196999447059       2.460890543605305E-003
  0.800173087255907       0.148015220608042       0.136651529837714     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.0215839295910       -26.2284419304576       -35.8111851581135     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.09977670402789       -5.70189561413520        3.79022078180071     
**************************************************
     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
--------------------------------------------------
  1.877790223475786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98608461533357       0.267146892925617       9.973096455892790E-003
  3.487769792365823E-002   8.00201848467352       6.971414812400661E-002
 -2.764263088294070E-002 -3.021370534511848E-002   7.94889077439282     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.203334017933447       0.163130493306914       1.687621996811487E-002
   4.25004952941295       0.266533304575192       9.540581854618822E-002
  0.245331773400640        4.12312865093049       5.396874633086911E-002
   7.84478680098992        7.97719502564191        4.10514529793441     
   4.17193534325883        4.33089138872942       5.544667242383825E-002
   3.82124437529946        7.96707796251944        4.10472777518497     
   7.71672415119318        4.03077964799764        4.04746647239969     
   3.86119574018261        3.91541512436412        3.99353029300420     
   2.02872661453887        2.02269421160296        2.06475426090190     
   6.03179797767431        2.17443136377934        2.00421308735066     
   2.01627382944770        6.04475820795157        2.08287503508386     
   6.01919920752031        6.12510494851552        2.04310120562267     
   2.00954629948426        2.01481062790419        5.99972941067631     
   5.98313454706245        2.13608180301003        6.00672324491560     
   2.07104838540470        6.02045891079488        6.02412931057810     
   6.04169257624854        6.13621732715429        6.03135019334250     
   2.16303176612685        1.59412720698143       0.171342267996870     
   1.70752491026387        7.92943972156623        2.43724087971903     
  8.328200755725898E-002   2.28960691872563        1.75838458535029     
   5.58599948198653        2.35349850606956        7.96568649748872     
   6.34995819690448       0.285406513523411        1.69194353627703     
   3.91488095294296        1.74470145116910        2.36235260659472     
   1.74619066673135        6.19455111741353       5.642172036790419E-002
   2.38958032677531        4.10897219605951        1.75749063401307     
   7.88984359525697        5.87911732135095        2.36652022250160     
   6.25554859994693        5.78943094713899       6.354175048121018E-002
   5.58138653843707        4.02135163098503        2.27530068808700     
   4.13676268101666        6.48240996326082        1.81089942537589     
   1.80408603645739        2.45187279548585        3.90984768881287     
   1.76164630560416        8.02809094945933        5.73594932002216     
  4.424096052901786E-002   2.29520700615330        6.31106722022662     
   6.42029753390735        1.92881478465778        4.00529359924076     
   6.38290654775293       0.235099319367024        6.40390886685606     
   3.94051086000872        1.69568251190318        5.70463489357850     
   2.41463334797974        5.89474696964935        4.09622367092191     
   2.33939319369730        4.04702548536583        6.37540165614268     
   7.97409942532041        5.82127919091341        5.73502728334930     
   5.80818470757141        6.47777692937080        4.11658475989089     
   5.63035823505989        4.01322431605981        5.67481082172061     
   4.06370517868827        6.39046587030313        6.38063254783049     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.408114872575     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.620858923483031E-002  0.201638992557710       0.367735163060031     
 -0.114351848663483       7.272115340953338E-003 -0.293610971110920     
  0.420965373603870      -0.214742702449871       3.140847312726119E-003
  0.361174272526656       2.030607397506300E-002 -0.264581291532947     
 -0.147041134828554       0.120945445923017      -1.150746682629895E-002
 -0.102755330777996      -0.160227318082041      -0.145672988984530     
  0.460601765580701      -6.778557192487426E-002 -8.644591263424529E-002
 -0.379439621924497      -0.309277366630137       3.688359551705916E-002
 -0.581087999131702       4.730356490146705E-002 -0.356210548285006     
 -0.165399562394696      -0.473688536079663      -0.121030449792182     
  0.254018835995952      -0.293322639341537      -2.036557164216680E-002
 -0.101381029946532       0.497885365666695       0.335857646063588     
 -0.114220010887036       0.164296297354212       9.860751954743363E-002
  8.762301922807028E-002 -0.192111674372944       0.187228505558051     
 -0.314652813906698      -3.246409878310723E-002  0.475756803776113     
 -0.458951799035814      -8.244198180316212E-002  0.598912572530712     
  0.594431003526659       0.112569222025616      -0.203041423851116     
 -0.192331961990085       8.610351230717163E-002  4.600160172110516E-002
  0.128262922232137       0.345190535452185      -0.237390990049559     
 -9.389099595546506E-002  0.157585569951575       0.147424711770145     
 -1.566051647076736E-002 -9.716651667429752E-002  8.560987039926952E-002
  0.294233942510444      -0.124048154528352      -1.448885689042215E-002
 -0.376380813212561       0.366556143495241      -0.110638628587410     
 -9.962108146442133E-002  0.270055637636504      -6.559582956390961E-002
  0.268293911458114      -0.139052109721627       5.359578117765850E-002
  9.800190846929137E-002 -8.558187034433393E-002 -5.329855975451316E-002
  0.347252658608834       0.323075667564234       0.395548448579096     
  6.538900761222402E-002 -0.239687113957037      -0.122539706711911     
 -0.162802522237470       0.135872654493562       0.535551600255692     
 -0.419176313730902      -0.548625398028452      -1.123851802638771E-002
  0.336676789875380       6.040832652756095E-002 -2.969367240207819E-002
 -0.226478440400469      -0.184093552982716       0.298525331508675     
 -0.301537021500157       0.190261918139643      -0.633963148130955     
 -1.402502420458963E-002  0.230529623579104       2.616438333718862E-002
  3.229934218022288E-002 -0.499501957339467      -7.437865243926017E-002
  1.526015381927961E-002 -0.104946012881339      -0.298876078084500     
 -0.307809922943810       0.281423916882958      -1.989734442915784E-002
 -8.747912323517525E-002  0.147074270870182      -0.507922069545519     
  0.141606313115727      -3.177495830492719E-002 -2.273868024831243E-002
  0.782109899099227       0.119501381044237       3.604387539261162E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.5506268519284       -23.5193635983079       -36.5937737494072     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -2.041277870005428E-002  -5.78238333045496        4.67286467483227     
**************************************************
     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
--------------------------------------------------
  1.877790223475786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98875679586937       0.279151876521965       1.190426726629640E-002
  3.486546624835472E-002   8.00210858441525       7.336268840940646E-002
 -2.766127731877232E-002 -3.023408610845182E-002   7.95425272718207     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.204915441005454       0.166924838382274       1.281529923932571E-002
   4.25348683781607       0.276466454757511       0.102612809282658     
  0.250836835297311        4.12431245825121       5.624906536732990E-002
   7.84358468654437        7.98365594645347        4.11729433062998     
   4.17243855269700        4.33399952775033       5.716159175942697E-002
   3.81975004282089        7.97180375768398        4.11472279215229     
   7.72027867094291        4.03473053376346        4.05572213287765     
   3.86138869236925        3.92156752837964        3.99870359362128     
   2.02204852657485        2.02063586429855        2.07134029391849     
   6.03355331479822        2.17744337212498        2.01247239990941     
   2.01716394753708        6.04679424207229        2.08774736444575     
   6.01926294041205        6.12584841238651        2.04472384883572     
   2.00814759677288        2.01675341955427        6.00262275140679     
   5.98598813651128        2.14591969977022        6.01699187436527     
   2.06879153583646        6.02491293249085        6.03034034063610     
   6.05145987188341        6.14416553043474        6.03921561173939     
   2.16946389011930        1.59456411443001       0.177808110955272     
   1.70752142347451        7.91521962488260        2.43342320923055     
  0.106362567300168        2.30851683488467        1.75294702572227     
   5.57333700229464        2.37397019723594        7.97241123506949     
   6.34726387931190       0.290726829903648        1.69426690770565     
   3.91445153255326        1.74168800106023        2.35665137776964     
   1.69285554552184        6.16838745601481        7.99817519898101     
   2.40383105140057        4.13368130922962        1.77794046168836     
   7.88147037742464        5.88137812448998        2.37292204024021     
   6.21703012835334        5.77064464377171        8.00875367955251     
   5.58376547837738        4.03075422730499        2.27902719445225     
   4.15542985122805        6.49414306810056        1.81464010100351     
   1.80073274015251        2.44655786142657        3.91108928609160     
   1.73987414897006        8.03196160143492        5.73563945984393     
  4.062146351341327E-002   2.29358494895106        6.32561461994910     
   6.43166467234600        1.92981746203187        4.03516009086784     
   6.36915654542937       0.245139515386357        6.41776649151999     
   3.92979392917399        1.70077410203053        5.70138173531355     
   2.42911039747931        5.89379166040810        4.10679914660737     
   2.31923430865274        4.05184777431348        6.38066046372692     
   7.98128126728307        5.82930803213589        5.74149988039904     
   5.79890793896316        6.48893815856030        4.12600873774628     
   5.63328769716866        4.00520858548863        5.67382446292989     
   4.06859538736871        6.39680270553461        6.40985394179542     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.409598073667     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.200646098957860E-002  0.213699724900657       0.362862557217765     
 -9.833673526705318E-002 -1.656666694980655E-002 -0.309350702594249     
  0.356216376328477      -0.174394982133475      -6.279609906658258E-003
  0.362193464153528      -2.431123103680219E-002 -0.311718481250115     
 -0.183767612351845       0.187094413253398      -3.727033251069883E-003
 -8.787816104777062E-002 -0.147075459381644      -0.185783180566021     
  0.460127221262468      -4.042853506344946E-002 -9.175397837750349E-002
 -0.381989578151566      -0.355282842373147       2.743798372242174E-004
 -0.348341131064489       4.895385697042990E-002 -0.439556510034613     
 -0.168564968268481      -0.378543111716994      -0.128663797739458     
  0.262846135823009      -0.312398006146940      -3.752552074859836E-002
 -6.383804600850371E-002  0.540973597883492       0.332026552435272     
 -0.182773740889362       0.168042641059339       0.132772624990435     
  3.803413655153969E-002 -0.293357966103063       0.229543633424174     
 -0.279589783569964      -4.604979079253124E-002  0.480891263970280     
 -0.609725794871769      -6.557093611680405E-002  0.620264012104378     
  0.550741537123828       0.128188818816632      -0.329029954526498     
 -0.263557218457664       9.785495947192353E-002  0.103045607866147     
 -0.210949968321342       0.238001054217825      -0.162582892828363     
  8.419634632058744E-003  6.497691289731679E-002  7.337837635471925E-002
  7.527840809664327E-002 -2.326012672622181E-002  0.100733682948726     
  0.310957877722312      -0.104903106789487       7.840339805482413E-002
 -0.271678918653759       0.348460036996685      -2.109912394093075E-002
 -8.882812904887309E-002  0.254387022099471      -0.154837520250645     
  0.371126946751343      -0.135250529730596       6.250503550006838E-002
  0.233117903892805      -0.163727750539621       6.261995975259174E-002
  0.365838666966776       0.250472972685823       0.420434073464308     
 -0.160192823452026      -0.260889858805969      -0.114472953347941     
 -0.172355080432551       0.158240697911497       0.652899265370421     
 -0.331291568878728      -0.594127528255030       1.860698672249355E-002
  0.399220619705816       4.550958568217751E-002 -2.786201253624380E-002
 -0.243010685478954      -0.165759448776348       0.113145226424404     
 -0.208561484959130       0.218331583050601      -0.613952817301574     
  1.716961666134521E-002  0.256388634493162       5.876006691555979E-002
 -1.597429227819481E-002 -0.438772877811567      -2.091892160892584E-002
  0.128242234303053      -0.106340650347414      -0.270073996350987     
 -0.393730823327295       0.303048194033810      -8.296949614673181E-002
 -2.135891019372985E-002  0.109676610707094      -0.458653249854283     
  0.115217165517741       0.140881654195791      -2.398965406669345E-002
  0.662941820609768       8.365310321200493E-002 -0.115457262509555     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.7658028108145       -19.9698924825655       -37.7221168216615     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.33796253528081       -5.70913538713682        5.65533494189989     
**************************************************
     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
--------------------------------------------------
  1.877790223475786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99120040182634       0.290725233772669       1.398283727361419E-002
  3.485491687516228E-002   8.00196828657450       7.623296561507073E-002
 -2.767585335981683E-002 -3.025001788466701E-002   7.95844420080340     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.207116978904148       0.170702989999677       9.615553340279576E-003
   4.25675418808634       0.285903214226002       0.108639584623557     
  0.256848967303056        4.12518494150920       5.798653108143663E-002
   7.84302322052353        7.98887588373621        4.12791309607777     
   4.17250486817037        4.33753304620039       5.784347418432104E-002
   3.81775851483407        7.97545021219902        4.12342680025850     
   7.72436333000130        4.03828318204127        4.06305477701436     
   3.86102523592837        3.92722204907752        4.00295874016199     
   2.01358367197290        2.01858710129337        2.07520788896863     
   6.03495029617499        2.17902657991847        2.02051309098345     
   2.01795422931415        6.04793789869962        2.09094600901534     
   6.01812022185345        6.12881094051286        2.04739397081613     
   2.00563604633798        2.01944257726949        6.00492080832506     
   5.98897278782576        2.15276472880561        6.02661131655338     
   2.06542053479409        6.02938629720872        6.03766838521642     
   6.05749735890389        6.15112699629077        6.04895152118051     
   2.18398000992134        1.59833179524168       0.181899260385496     
   1.70347503287808        7.89922376423222        2.42966889936869     
  0.129092949038528        2.33202692779020        1.74591518992309     
   5.56137316329730        2.39606526591238        7.98015558814486     
   6.34612538571592       0.295789190758006        1.69725183185712     
   3.91536177652914        1.73851510591734        2.35092695607479     
   1.66348108656982        6.17637203997798        7.99038962730998     
   2.41566031639416        4.16281205291846        1.79562199469438     
   7.87968018085883        5.88092792579880        2.38099477872879     
   6.21063053534283        5.78000005988897        7.99964295473329     
   5.59185202271622        4.04448685303932        2.28785091628133     
   4.17190629990189        6.50377197596449        1.81697267661229     
   1.79333680616735        2.44199643217651        3.91715314972479     
   1.71336533371744        8.02860522978297        5.73465751245948     
  4.359501908616580E-002   2.29144139757040        6.33898375752115     
   6.43744428075308        1.92856258758362        4.06529356980695     
   6.35247169810788       0.259239740286048        6.42128856560978     
   3.91876969135275        1.71086734150590        5.69733100070672     
   2.44382360372419        5.88600715085382        4.11270677474094     
   2.30070884887780        4.04990172759550        6.38105587559164     
   7.98400396960731        5.84021434997724        5.74557993553601     
   5.78871684514202        6.50091573846159        4.13234774662635     
   5.63677445992233        3.99994586825777        5.66988406689855     
   4.08182499565190        6.40357902715581        6.43583234421681     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.427974421611     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.707247234222210E-002  0.231084380527076       0.323329429731002     
 -6.980387025169583E-002 -2.513076629968333E-002 -0.321603991731309     
  0.274857729436409      -0.115654472321794      -2.578209904264984E-002
  0.326657625869482      -8.750496093655273E-002 -0.342446736093568     
 -0.201600385640945       0.236447342625693       5.645869147975771E-003
 -6.391920433034046E-002 -0.136686493766452      -0.220823841847943     
  0.428435450095037       1.512513997903381E-002 -8.414536712807272E-002
 -0.358457994083746      -0.405425179026694      -1.697019577922161E-002
 -5.116403547744650E-002  5.753823045394126E-002 -0.431484586306294     
 -0.194398255548009      -0.221005877529072      -0.105008946415216     
  0.247795268663373      -0.310177331692120      -1.804283165348116E-002
  7.192657380165561E-002  0.528663746394174       0.333599697041083     
 -0.215831846579539       0.142150059582118       0.147183466937223     
 -2.408363918599093E-002 -0.293456390033867       0.239571569152957     
 -0.247624929614262      -9.649868909578262E-002  0.401524167976100     
 -0.689445349527018      -4.531253768055498E-002  0.532341413231931     
  0.449403714039489       0.116026815454298      -0.456800170769383     
 -0.312687387146653       0.145945624468828       0.138825125388144     
 -0.544156237196516       9.642337014279274E-002 -9.665932218321947E-002
  0.124144774345511      -4.912875378512119E-002  6.030593789056686E-003
  0.157410673060388       3.090044142528937E-002  8.825961442096372E-002
  0.293350562076490      -8.177167154225751E-002  0.171255043827854     
 -0.131609470687495       0.308048047896382       8.061504814946706E-002
 -5.334122726944256E-002  0.168219063695109      -0.260819893816774     
  0.375986432340102      -9.770771957068111E-002  4.583185007160286E-002
  0.344118534818227      -0.219297633995903       0.243608132042257     
  0.362845366597084       0.124615842917823       0.399082330528667     
 -0.376678356616750      -0.255466126082236      -0.123032735666112     
 -0.154532721717534       0.140272400507825       0.685578036558151     
 -0.185409590274755      -0.586575089715102       6.894266872851409E-002
  0.408242897787067       1.552265158724708E-002 -1.536043661861567E-002
 -0.230407988750884      -0.140515982419905      -0.110921673948698     
 -8.103423379350735E-002  0.192292522660220      -0.505853255529606     
  5.555140450820374E-003  0.236132964747122       8.926613320474248E-002
 -6.400525616468970E-002 -0.322989313404734       5.584786309282883E-002
  0.236944065509502       8.381939957794092E-003 -0.199806058524753     
 -0.479481400895757       0.300834580075928      -0.134374802211589     
  3.568360787322049E-002  8.112718380274372E-002 -0.381013265448851     
  9.441673908934756E-002  0.271059698133807      -1.576594181646809E-003
  0.471344919024514       5.339899333083300E-002 -0.208005581372767     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.8142187087910       -16.0554218539604       -39.0191485860421     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.82928384101466       -5.53122804799515        6.49655937939273     
**************************************************
     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
--------------------------------------------------
  1.877790223475786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99321826525580       0.301587093949659       1.666158628585045E-002
  3.483995752810068E-002   8.00131527796794       7.972730877683823E-002
 -2.768724567403691E-002 -3.026246981178200E-002   7.96172016472214     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.209012592960692       0.174436820510436       7.321082677156524E-003
   4.25953278427136       0.294689094516260       0.113862132727605     
  0.263424164149529        4.12604907298356       6.017101968602405E-002
   7.84253556203814        7.99193015310354        4.13860701691361     
   4.17207800541019        4.34091694232442       5.889867148361783E-002
   3.81549095839575        7.97780271412888        4.13244193343829     
   7.72804921105322        4.04053246049697        4.07115176094187     
   3.85960281757951        3.93149754245191        4.00738952452519     
   2.00440835429034        2.01601183503311        2.07683331392432     
   6.03544011831553        2.17864297005217        2.02855862038103     
   2.01765494770757        6.04708124195615        2.09354658422621     
   6.01591238693593        6.13345343238246        2.05325459498661     
   2.00105938436067        2.02359524226667        6.00783976105979     
   5.99189008149087        2.15760671331254        6.03717650312993     
   2.06087794459847        6.03225594530475        6.04659341601175     
   6.06048478324970        6.15715233537534        6.06092225244340     
   2.20514697774924        1.60445945566907       0.182838179399149     
   1.69384722198652        7.88184303291296        2.42888659205684     
  0.149636957614123        2.35689908516733        1.73841283406333     
   5.55090845977219        2.41673700354576        7.98595204962187     
   6.34652019207944       0.300599014761537        1.70053046548980     
   3.91426362217411        1.73183625000327        2.34680479643461     
   1.63290315961168        6.18713731490984        7.98467870396608     
   2.42671678534244        4.19617698899515        1.80954449338954     
   7.88411240316886        5.87895603373956        2.39149880721273     
   6.20970324646816        5.78575323406511        7.98789884741424     
   5.60572416733200        4.06065378207501        2.30280910034721     
   4.18253162515936        6.50999134636456        1.81878163456987     
   1.78267550687211        2.43807456142939        3.92925157271656     
   1.68354460151496        8.01951034195485        5.73557133029998     
  5.176556354147341E-002   2.29010606516519        6.35145298442462     
   6.43776062577234        1.92510696052914        4.09483964374092     
   6.33463326624502       0.276093512303081        6.41556897170080     
   3.90507107435829        1.72530845333751        5.69401058207422     
   2.45699125120719        5.87210716392798        4.11688761267374     
   2.28462894370767        4.04225554408894        6.37822231688483     
   7.97978320229193        5.85572204960371        5.74950786268191     
   5.77849087136043        6.51126075216814        4.13865447181126     
   5.64188981209185        3.99761241671202        5.66544222280149     
   4.10093912752089        6.40993126550282        6.45806158322532     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.439325334461     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.188328060014819E-002  0.236023802686215       0.242731125812244     
 -3.641677608118944E-002 -3.784803819988259E-002 -0.356000833988476     
  0.173651660782997      -4.084862283041164E-002 -6.788290324506636E-002
  0.266509983332061      -0.157374243029664      -0.339854205451650     
 -0.184961728207057       0.280958506530386      -1.002178782162598E-002
 -3.681146182614964E-002 -0.142200470837278      -0.217896785510664     
  0.364152903583726       0.103027695513083      -5.485761004526100E-002
 -0.300992722408339      -0.446489816304489       1.018958329156230E-002
  0.248493514361535       5.922062681417560E-002 -0.335954385882480     
 -0.228657930469519      -1.935418408336832E-002 -5.927388157519487E-002
  0.211212423407479      -0.232572420073214       3.794912133665043E-002
  0.261853040414763       0.472596377831913       0.335594570155648     
 -0.204786438997374       7.826519796526341E-002  0.139506410772245     
 -9.877023658350745E-002 -0.207519653535640       0.189744964013348     
 -0.226792509409855      -0.152029944958945       0.265366566551503     
 -0.728753087805612      -2.341278628459177E-002  0.367827776202413     
  0.302253873542783       9.968038705546833E-002 -0.522273189489007     
 -0.328544643755262       0.251129560887082       0.148157671953838     
 -0.819433186236971      -5.286383369474704E-002 -4.168428322271099E-002
  0.229304423812202      -0.159186645764478       3.174481269888239E-002
  0.208427813414648       5.502179026952560E-002  6.054772835131823E-002
  0.270274817824887      -3.351986964969252E-002  0.241627628601852     
  1.933732080579902E-002  0.244607559457763       0.198201289362691     
 -8.019274203275185E-003 -6.194662750085982E-002 -0.361087649045511     
  0.289569018754705      -4.213574146221480E-002  1.192425878152894E-002
  0.417343546950828      -0.252529444773056       0.494634544105200     
  0.327828203725955      -4.143222632729886E-002  0.334272357928618     
 -0.522283476541432      -0.230624427627787      -0.136357221603433     
 -0.114339652516588       9.309680030604160E-002  0.578171342914331     
 -7.491923228994826E-003 -0.536621211216786       0.128642935293920     
  0.372878159204694      -1.746666764784174E-002  8.881767491707984E-003
 -0.199008261215653      -0.109735900730040      -0.371635247980787     
  5.334563915521487E-002  0.110165428582903      -0.328411773155570     
 -1.516555069540884E-002  0.175817456239703       0.103001551908354     
 -0.109525809698268      -0.172139705521591       0.108647457129254     
  0.326677225566296       0.206376667393830      -9.657744927644507E-002
 -0.512687229904657       0.256572246588548      -0.179564227073401     
  6.973414426157799E-002  7.148636837695872E-002 -0.330674167469071     
  6.602254189287084E-002  0.352728753794581       2.737378230386338E-002
  0.239844460464397       3.350940053487513E-002 -0.259204224466673     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.0620905178943       -11.7123402083477       -39.7683610539918     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.41029087204441       -5.49666148768198        6.90277470812816     
**************************************************
     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
--------------------------------------------------
  1.925287744011940E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99534922504930       0.311890145969014       1.971160958540379E-002
  3.482346254163559E-002   8.00078619919354       8.382252448448167E-002
 -2.769269715917916E-002 -3.026842834613471E-002   7.96328778902417     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.211067389896967       0.178224859574549       5.548261585553703E-003
   4.26237642784430       0.303580457770872       0.118379787438607     
  0.270329942638655        4.12740644662274       6.251769667527469E-002
   7.84321080460439        7.99378436362960        4.14926163431069     
   4.17139597375834        4.34407121481025       6.081519277964338E-002
   3.81332743733579        7.97974638111472        4.14124916591195     
   7.73214756688486        4.04252936561944        4.07971260287114     
   3.85780320963426        3.93498898434654        4.01153440648883     
   1.99649843533697        2.01333709024713        2.07661218615846     
   6.03476953912311        2.17864602851723        2.03680733720809     
   2.01746276283370        6.04499707598244        2.09560482227928     
   6.01469844458155        6.13978664913832        2.06083685190234     
   1.99501626399342        2.02834716962693        6.01074452305346     
   5.99416579747968        2.16122682500958        6.04721635467348     
   2.05601682789397        6.03301805578153        6.05567836582467     
   6.06009837092932        6.16373815364569        6.07323519081237     
   2.23253608173857        1.61183058649579       0.179454106655756     
   1.68005903280437        7.86767206965173        2.43067809679951     
  0.162732711957468        2.38172749398448        1.73101309395737     
   5.54454090287267        2.43398650928061        7.98863063647536     
   6.34987927189428       0.303922393544891        1.70550555188657     
   3.91140055466117        1.72449368633155        2.34602339112896     
   1.60260610418225        6.20013502511650        7.98181565693917     
   2.43720540504431        4.22922045669358        1.81862554762171     
   7.89436182956601        5.87805603209894        2.40191839276094     
   6.21644571751699        5.78977754829705        7.97492605804609     
   5.62465319786236        4.07678392714008        2.32145905670892     
   4.18447891677830        6.51470643762887        1.81849319441910     
   1.76771461727800        2.43464851800272        3.94610075705854     
   1.65335394793373        8.00537380336033        5.73796879870763     
  6.653592113677272E-002   2.28933479709165        6.36151528946895     
   6.43370089751500        1.91993771130357        4.12005192607770     
   6.31804135505122       0.295848298653132        6.40357519997862     
   3.88987814396241        1.74038118959814        5.69164529595003     
   2.46728004181421        5.85515937871632        4.12063802494301     
   2.27254072195156        4.03258842300502        6.37464555623882     
   7.96767677005557        5.87538041584238        5.75096575354064     
   5.76959610483474        6.52102001568754        4.14569310463896     
   5.64887730411727        4.00108961993418        5.66096371633665     
   4.12168804947180        6.41705712796413        6.47361898867587     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.425614298030     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.968287162311339E-002  0.242565899349639       0.154825224011372     
  1.431394011286679E-002 -7.285603255468989E-002 -0.417709559567001     
  6.060794474453579E-002  4.686682418865982E-002 -0.129783846040922     
  0.177577824062387      -0.225127841405026      -0.330876477964151     
 -0.133546585265137       0.330721429717933      -5.992894792344878E-002
 -1.716892500827963E-002 -0.170089592637428      -0.170144710807605     
  0.255640186242510       0.205141410913329      -9.290754905251976E-003
 -0.207704985798387      -0.487372086362873       7.942252681447477E-002
  0.461117220501607       5.540599254834972E-002 -0.191263389927334     
 -0.233127564538912       0.148123447967165      -8.644911430096033E-003
  0.141209377080391      -4.236058887373666E-002  0.116511808418216     
  0.423323039658032       0.411062371058436       0.340456747674638     
 -0.142071420597170      -1.516310963783659E-002  0.119651887908042     
 -0.166585632790936      -3.259885430988717E-002  8.459663871709990E-002
 -0.231336495854735      -0.184713097881073       0.119134671759270     
 -0.721134479614792      -9.720244951213410E-003  0.155709889681220     
  0.107230018007658       0.100756210733152      -0.485806925133280     
 -0.302680696219089       0.397153703100559       0.133562044761658     
 -0.940631396434171      -0.221271122802670       8.385595417890164E-003
  0.305542038396143      -0.239607805677945       0.142399425117916     
  0.219213727980932       8.206253561738434E-002  1.703871722070894E-002
  0.240466023412339       3.814496366388741E-002  0.282895662983022     
  0.177189709581595       0.155422584897774       0.310635755374379     
  4.454870924734415E-002 -0.431031100505958      -0.447589022413650     
  0.148265071368660       1.508320370039233E-002 -2.304805838805482E-002
  0.428611641847451      -0.272893247342335       0.790537827982675     
  0.249034972921383      -0.193199990877805       0.244151200991089     
 -0.544801977641780      -0.218574657749019      -0.138771507875757     
 -3.401407587326072E-002  2.099920459731001E-002  0.334741498448974     
  0.189088307314145      -0.452548060014101       0.194414212055122     
  0.267568157192236      -4.862145921112936E-002  4.848034628022881E-002
 -0.160403150542413      -5.747783329770816E-002 -0.644321288467454     
  0.177477936261203      -3.904700138688456E-002 -0.108856127498623     
 -3.135522075880990E-002  9.697642421641346E-002  9.128614560582944E-002
 -0.149696102606106      -7.395835808542505E-003  0.118741023778142     
  0.396652704411833       0.453667406529321       1.770099138756089E-002
 -0.452198605057628       0.178688197521167      -0.210181673340878     
  7.056976309307517E-002  7.635340536483678E-002 -0.337255924168561     
  2.520929892580023E-002  0.357681360923467       6.080629107110210E-002
 -1.068049814121910E-002  2.127452035249880E-002 -0.253697028375741     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.71407910822110       -7.15682696357439       -39.6963979318591     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.32391733334832       -5.72677480324229        6.70517249550387     
**************************************************
     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
--------------------------------------------------
  1.925287744011940E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99787418795416       0.321653223710786       2.221289846236040E-002
  3.480831097304183E-002   7.99990783470928       8.708663260210867E-002
 -2.769390441062033E-002 -3.026974788548416E-002   7.96363494519290     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.212839784302635       0.182212162254534       4.403523023740115E-003
   4.26552977398571       0.312717205368475       0.121851742097318     
  0.277864507961948        4.12891538747013       6.434350284158662E-002
   7.84470718251551        7.99396886425851        4.15766959368693     
   4.17080777154877        4.34738263613335       6.243477718922499E-002
   3.81086260463081        7.98075354320589        4.14845019636353     
   7.73701073121340        4.04437136464181        4.08690129941984     
   3.85555063333118        3.93703125014106        4.01435903932160     
   1.99130227522795        2.01090429139631        2.07564574854780     
   6.03475397350646        2.17979665514447        2.04451265280044     
   2.01789653226040        6.04208181846362        2.09635037164903     
   6.01560112516281        6.14692579888247        2.06866842117953     
   1.98787028578010        2.03332515069912        6.01292595910993     
   5.99658275859198        2.16458431284393        6.05571077630824     
   2.05120651624566        6.03199531829526        6.06376343736199     
   6.05672519396338        6.17016633837176        6.08293445786754     
   2.26223788989883        1.62074805907041       0.171543464042554     
   1.66097435486592        7.86080640342300        2.43304184432015     
  0.165497223894378        2.40310571233628        1.72326384465412     
   5.54314697066871        2.44671792822502        7.98683044531128     
   6.35755183768728       0.304769167265630        1.71066343810353     
   3.90990988646298        1.71815872956137        2.34790974131850     
   1.57635956596341        6.21425940966246        7.98342487594706     
   2.44641742341694        4.25304205995185        1.82031414876214     
   7.90825034112899        5.87792259227302        2.40843482993339     
   6.23201741689055        5.78853178165455        7.96323580792409     
   5.64901734262636        4.09098523273427        2.34280379077733     
   4.17533803928382        6.51753643547438        1.81400721648065     
   1.75132458220847        2.43021614573824        3.96393433814951     
   1.62608966711244        7.98868081513568        5.74197625290768     
  8.742348075523508E-002   2.28647872313354        6.37178880027187     
   6.42813403087478        1.91346113380849        4.13837054970225     
   6.30315112262609       0.316614444285889        6.38647822676495     
   3.87376689907182        1.75559155979648        5.69021122828132     
   2.47336608528251        5.83750400112512        4.12468132356432     
   2.26523011207046        4.02652397620287        6.37053843449518     
   7.94914473445783        5.89796293650204        5.74743758293415     
   5.76151492483888        6.53014716505535        4.15383125048297     
   5.65609587372921        4.00823223935809        5.65580382472196     
   4.14131646390724        6.42333775856866        6.48256237662030     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.393243174338     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.170558822235663       0.244982668675447       8.399244195339445E-002
  7.182796068588103E-002 -0.115824702145405      -0.486404556274798     
 -5.081954102069079E-002  0.122176714768367      -0.172861637244697     
  7.691156192338455E-002 -0.268179273054136      -0.320777674570505     
 -4.606053393163866E-002  0.360295031808507      -0.123165228252981     
  9.393238666370202E-003 -0.196694019465144      -0.102524474527763     
  0.116629103835234       0.309260021243595       2.435841568480122E-002
 -8.601707329035106E-002 -0.521263357411412       0.165948270569618     
  0.528692473102339       5.218021182996012E-002 -8.978952088738069E-002
 -0.198909540258486       0.249106474810030       3.979975463659344E-002
  4.846033756469432E-002  0.220460221983874       0.193577736615777     
  0.485908015234062       0.356445618676635       0.325779744229079     
 -1.671291709973232E-003 -0.121839853769352       0.101779124639198     
 -0.231010958952238       0.188586847598729      -6.502970598912765E-002
 -0.258920040515082      -0.190580564191737       5.496177035121009E-003
 -0.668251186224420      -7.146286208430200E-003 -3.873126274327139E-002
 -9.677973586901341E-002  0.122293372947531      -0.394372057261297     
 -0.219985681784104       0.464204184309527       0.104489638427947     
 -0.870423845930683      -0.390022357642741       6.797157267353690E-002
  0.337088177403015      -0.278623627040368       0.288097447674401     
  0.174507205755342       0.111910996903381      -2.826093511409831E-002
  0.190905713927403       0.110641538211402       0.297443892253034     
  0.321202724504955       4.626255189180176E-002  0.349409892008271     
  8.932768656947034E-002 -0.771497468400955      -0.495060762340260     
 -1.801637204059460E-003  6.248921784512079E-002 -3.045383284992375E-002
  0.359776497969331      -0.259476057059134        1.03971921597693     
  0.124492520702624      -0.302685155100024       0.146721044119566     
 -0.409181421853671      -0.227382449913744      -0.112535729190710     
  6.319242322235541E-002 -4.697470040076636E-002  9.054737910079814E-002
  0.379539684406261      -0.374116976271677       0.247272295305695     
  7.968667453791532E-002 -5.694403477150818E-002  7.079130118374101E-002
 -0.122286885628331       1.690210387658972E-002 -0.844721110859389     
  0.282039319201596      -0.246657040622196       0.127294384518911     
 -3.217015253898298E-002  1.549664660082878E-002  5.382445167810798E-002
 -0.184799691272772       0.145535447705985       0.103299439596807     
  0.434117394219792       0.686482744779158       0.112311058381341     
 -0.273613016115364       7.754264174223524E-002 -0.218933375600126     
  4.248062650575084E-002  9.126505268672008E-002 -0.407400615272882     
 -1.339676555538647E-002  0.311272498974299       8.834599318819467E-002
 -0.269598749580042       2.017137178198083E-002 -0.200732349784497     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.04619326515271       -3.49522778231859       -39.3215160251095     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.94846434561226       -6.01584242621271        6.09535791883311     
**************************************************
     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
--------------------------------------------------
  1.925287744011940E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00001137407838       0.330388779583723       2.443393208810014E-002
  3.479638916553535E-002   7.99909129745161       8.949592065927453E-002
 -2.769106895350547E-002 -3.026664869907761E-002   7.96281958362307     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.213984265292801       0.187027082386421       3.170747926465019E-003
   4.26819557654983       0.320741308407223       0.123978245195724     
  0.285789794632336        4.13068245570503       6.574266119610885E-002
   7.84624915245436        7.99259581521898        4.16348496457817     
   4.16944147237300        4.35037199915334       6.362070621097307E-002
   3.80818365423522        7.98130378817503        4.15365793967777     
   7.74125602825410        4.04562804703458        4.09248456319380     
   3.85307532746944        3.93792827153439        4.01586131285767     
   1.98899470768715        2.00823884162480        2.07416675102621     
   6.03400953719047        2.18201114248632        2.05219553912564     
   2.01763621814766        6.03970922271268        2.09675650462551     
   6.01848528830695        6.15485323160894        2.07626501487275     
   1.98017332415385        2.03632892781549        6.01427424852869     
   5.99793315916748        2.16804353726700        6.06296170999846     
   2.04594054868205        6.03024926060930        6.07115164085828     
   6.05054944720536        6.17652663773297        6.09000095880624     
   2.28816144099953        1.63153645130769       0.160136879594028     
   1.63793473298668        7.86247246660539        2.43568329542330     
  0.159302659953862        2.41927057586854        1.71605140369695     
   5.54631730997107        2.45530415989310        7.98062046256622     
   6.36848430556547       0.304303748396636        1.71491770136728     
   3.90496947293517        1.71389830849666        2.35178289478446     
   1.55440816443048        6.22986832074962        7.98835210281780     
   2.45536154314203        4.26047254963972        1.81458743281649     
   7.92299288170407        5.87862439025971        2.41248170638064     
   6.25376747308082        5.78360728829833        7.95482956520261     
   5.67421513926073        4.10114093281099        2.36508847642621     
   4.15884103535069        6.51790708601221        1.80487534164526     
   1.73684908296925        2.42377658934307        3.97817719744859     
   1.60350768840075        7.97065705849938        5.74717632602788     
  0.111660308549516        2.28214533281765        6.38394329228702     
   6.42090500650023        1.90620216315515        4.14771335068817     
   6.29283812249718       0.333750873467655        6.37009813440423     
   3.85689927381413        1.76927910093859        5.68951871369282     
   2.47713912292044        5.82142254406754        4.13062764582353     
   2.26434710979259        4.02763681391587        6.36799743711755     
   7.92381181337350        5.92173754211808        5.73905843789825     
   5.75270967756076        6.53971609037937        4.16597930987504     
   5.66249225370396        4.01950363867219        5.65171615085904     
   4.15710424465202        6.42879314795043        6.48548166988788     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.357730111638     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.240953127723347       0.256214300986030       5.276392253759436E-002
  0.119325861725866      -0.148849733997890      -0.548836528567889     
 -0.139886465457303       0.160335477396997      -0.178843649427000     
 -2.631268943037718E-002 -0.277026705071530      -0.309697807296339     
  5.948924161410153E-002  0.369449993117672      -0.183847847723954     
  2.829918982137613E-002 -0.209730346103016      -2.089670569202760E-002
 -1.632902718974101E-002  0.392564112133761       3.344994131534940E-002
  2.792699061706342E-002 -0.553323442571949       0.249476528333412     
  0.439207490447335       7.880597051706506E-002 -5.315305658523636E-002
 -0.121083771334557       0.289793807736746       6.921691756820043E-002
 -2.105429799088198E-002  0.401094642056305       0.238076884553704     
  0.465544688068957       0.298771345666124       0.284249894697453     
  0.203228772221955      -0.189264032231223       8.639614192753323E-002
 -0.274867820358583       0.400100850027846      -0.245991947211972     
 -0.290234863291365      -0.178260834160646      -6.805153931575936E-002
 -0.598273607916752      -1.758577688259919E-002 -0.163840655049680     
 -0.255623243750841       0.135645327793769      -0.275875455395345     
 -8.036766333274528E-002  0.402119324717399       5.766417389001019E-002
 -0.670472163043498      -0.536037706441421       0.132681803127713     
  0.320051702393629      -0.288054022984522       0.452513822311579     
  7.352821502399602E-002  0.127644194556745      -6.039357166482553E-002
  0.193328420128396       0.153566851788277       0.282543850819865     
  0.451660355422408      -8.312010872123846E-002  0.334629612470664     
  7.682903566515518E-002 -0.876539339027058      -0.472628430691958     
 -0.120049623603748       9.632479165556575E-002 -5.597698083762361E-003
  0.220452147689363      -0.211621073065606        1.17748751166177     
 -1.631405552838772E-002 -0.344289086954321       6.126453181843360E-002
 -0.202038241840886      -0.240246589679738      -5.580328547152698E-002
  0.138843391639580      -8.977182112041890E-002 -7.627656441823505E-002
  0.537571449683078      -0.297827231563698       0.275781493197707     
 -0.198221156081891      -4.099549333042036E-002  5.619236602068042E-002
 -9.892311547867423E-002  0.108201594287698      -0.926693573983824     
  0.330872879595869      -0.453407811115224       0.322868447822646     
  2.112618292345973E-002 -6.595170394137286E-002 -7.218145604280331E-004
 -0.227407703165546       0.276453808244659       4.268988913495352E-002
  0.422601574507837       0.842010842255484       0.167507221877943     
  2.029940873232815E-002 -4.120133351909665E-002 -0.210246942037340     
 -1.532648276369973E-004  0.108321042848463      -0.529827417711565     
 -3.534443595214777E-002  0.223629060878200       0.110513893596674     
 -0.512670992780589       3.424354864974695E-002 -0.102858039193184     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.89377381824531       -1.73940304368757       -38.0643490036734     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.24098866157527       -6.44041724901627        5.06756861295847     
**************************************************
     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
--------------------------------------------------
  1.925287744011940E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00189881300466       0.338499074690281       2.635387581268997E-002
  3.478321913540706E-002   7.99803861743225       9.196642112112967E-002
 -2.768367035799776E-002 -3.025856195127174E-002   7.96069204996586     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.186872327893345       0.162507753335041        7.96259913235787     
   4.27079735897102       0.328216296525711       0.125312792952527     
  0.293321189087078        4.13242590619533       6.685127717930037E-002
   7.84734924848301        7.98995677797722        4.16799023464559     
   4.16766228948004        4.35381883012400       6.440570775850095E-002
   3.80487146900021        7.98094032514742        4.15791456807598     
   7.74551619250143        4.04722707574153        4.09707059487336     
   3.85029328793859        3.93769233822397        4.01640609444723     
   1.98975173563493        2.00582368805696        2.07166286694625     
   6.03240778634062        2.18629644539961        2.05972221230028     
   2.01588064061548        6.03964846186852        2.09759508877999     
   6.02276620712321        6.16399094265445        2.08478322431074     
   1.97329712759899        2.03755649904664        6.01508559048624     
   5.99811251388450        2.17211495433530        6.06823802437905     
   2.03987087335799        6.02776573213960        6.07741631161680     
   6.04192253808830        6.18274651910124        6.09463936193655     
   2.31008620579635        1.64559947244582       0.146711793202582     
   1.61364446528235        7.87198290152487        2.43925172976195     
  0.146351320897797        2.42681562904088        1.71065734424664     
   5.55481239787744        2.45937956198196        7.97239581184211     
   6.38003336452141       0.301488734992376        1.71705657518671     
   3.89732640433670        1.71278862006485        2.35950133194030     
   1.54051683581088        6.24381110914431        7.99284356277064     
   2.46460271817702        4.24992373826951        1.80202104940845     
   7.93644228658821        5.88173701462795        2.41759066504413     
   6.27804045825895        5.77478518476287        7.95239079178134     
   5.69912722871045        4.10607216611467        2.38818196205550     
   4.13778168520212        6.51451454825887        1.79151019149497     
   1.72785901765164        2.41533580623437        3.99020067193603     
   1.58962574893586        7.94989462617949        5.75667873852729     
  0.133757587616978        2.27652597220664        6.39598757681668     
   6.41289575241628        1.90021854206717        4.14723866266219     
   6.28898880013232       0.342661940926065        6.35699458173806     
   3.83877432765875        1.78135151554252        5.68876661369581     
   2.47777573703850        5.80836045670269        4.14044863630587     
   2.27052631379463        4.03744966345405        6.36695697087922     
   7.89571392309843        5.94548252727244        5.72724806880021     
   5.74340415867644        6.55019120359991        4.18061252313778     
   5.66823906969838        4.03159947592833        5.64854302850394     
   4.16606092168795        6.43375930344475        6.48435106295714     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.344188160641     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.300114428966149       0.269323591841571       6.040490396790987E-002
  0.148529612723652      -0.173761247925706      -0.594017420918971     
 -0.186274026907926       0.145261163592325      -0.136664750935606     
 -0.111473274814894      -0.239900416439621      -0.294722984590520     
  0.157596141757411       0.353091651351664      -0.221645052138605     
  2.742192963160552E-002 -0.199104926316745       6.854389757636888E-002
 -0.117941502396602       0.429514450587183       6.273953285246708E-003
  0.108948063922899      -0.584733680082386       0.306374455075808     
  0.246406144494200       0.143185630949139      -4.167720464476477E-002
 -9.335233036273483E-005  0.251868814439209       7.960069569082347E-002
 -3.533288866903114E-002  0.384059925593573       0.226514387482805     
  0.395471672382644       0.224959787999906       0.209405173507744     
  0.428294970275929      -0.218805771481167       7.224952546649430E-002
 -0.280540112351509       0.509677092733901      -0.431758004731237     
 -0.291136944003946      -0.151322289896647      -9.882130585700970E-002
 -0.521503445179935      -4.105395182237976E-002 -0.184533148975887     
 -0.364554954188309       0.122912625264224      -0.160527877089691     
  9.624894080354308E-002  0.235377974349975      -7.176370763220767E-003
 -0.393703628008976      -0.629953375436256       0.178809572227636     
  0.255164618137213      -0.268193374583783       0.605800965915702     
 -5.907985913476829E-002  0.139580454063444      -7.228879874025655E-002
  0.238984051554119       0.158167747606758       0.230046807679023     
  0.529708421104106      -0.201049677040331       0.305727915062587     
 -1.963500076366547E-002 -0.680678680047108      -0.360138086713358     
 -0.168717372488900       0.113735674637713       3.399580279230669E-002
  3.220962634848113E-002 -0.126602779016705        1.12595510093180     
 -0.161107941080778      -0.297259672955250      -6.344480536835262E-003
  4.999269265940290E-003 -0.241092237876962       3.198699385831973E-002
  0.162635326132648      -9.919769028274700E-002 -0.174082473604297     
  0.618794913980263      -0.209797724904782       0.253308075909531     
 -0.484061155585974      -1.716039370674424E-003  2.060864670754550E-002
 -9.037801970886332E-002  0.190344915054426      -0.879680059448029     
  0.315455041120077      -0.588481426110524       0.444141903863277     
  0.143753269523492      -0.143505722607392      -5.724700672819692E-002
 -0.267453827171987       0.373936821797111      -6.456808937634566E-002
  0.361446973384510       0.894474509980588       0.188097587457904     
  0.347323147297054      -0.171912281449857      -0.180992257387571     
 -4.898844576944576E-002  0.116400102731854      -0.634575687006701     
 -4.074166085808631E-002  0.171048046672608       0.137973582735873     
 -0.670529198237553       5.259766906920178E-002  1.213647785326152E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.11907315028048       -2.50240209518424       -36.1551478752649     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.0985359759074       -7.02517103995497        3.78749728382755     
**************************************************
     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
--------------------------------------------------
  1.925287744011940E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00379104797742       0.345380943548456       2.824488919486882E-002
  3.477434011430587E-002   7.99776120421587       9.418018045292570E-002
 -2.767206532524845E-002 -3.024587752041643E-002   7.95735491689177     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.186668488189979       0.168832747303037        7.95787240684243     
   4.27371831343831       0.334600767251878       0.126002041239535     
  0.300315864717354        4.13437715220395       6.808674543753192E-002
   7.84835468774728        7.98661994302841        4.17107291645274     
   4.16530448272630        4.35789748584293       6.488238356267476E-002
   3.80153674572011        7.98028145378714        4.16157984371210     
   7.74950805285619        4.04894910264686        4.10149304041688     
   3.84773282033781        3.93637985950902        4.01649807730085     
   1.99178234569006        2.00381217131481        2.06757896962701     
   6.03047502546891        2.19153083061490        2.06669795105545     
   2.01245620175374        6.04225045415678        2.09908145275746     
   6.02807403084040        6.17461868737593        2.09362042194895     
   1.96744332401150        2.03865121654402        6.01578875301328     
   5.99703691301448        2.17653822965240        6.07023083463404     
   2.03401050077800        6.02528426714923        6.08202703027200     
   6.03104324597197        6.18846040685975        6.09667364524465     
   2.32661936045161        1.66118233147405       0.131137334640252     
   1.59096890654448        7.88689334172878        2.44352877670459     
  0.129610268121096        2.42400887004597        1.70579850434795     
   5.56767124892456        2.45678696128950        7.96351506820330     
   6.39186402576349       0.297524075166742        1.71665231274460     
   3.88979453224235        1.71660791505961        2.36910559458801     
   1.53581652391497        6.25606368727259        7.99648840809983     
   2.47313474857686        4.22624997962094        1.78332883807088     
   7.94871906855524        5.88509798056613        2.42238152579332     
   6.30148063271825        5.76518600617802        7.95622818270606     
   5.72004177689202        4.10551018139765        2.40993551164295     
   4.11622632868175        6.50939566124377        1.77751982905632     
   1.72065885719944        2.40563822923025        3.99816038445272     
   1.58312875746966        7.92942219850127        5.77053632340010     
  0.148461189642488        2.27101383555763        6.40681867179100     
   6.40522457289541        1.89684492954294        4.14057931632011     
   6.28980593238649       0.341974148556237        6.34969976362631     
   3.82173416842285        1.79109936875553        5.68786153634167     
   2.47293737783900        5.80147942511339        4.15202702585627     
   2.28102769990104        4.05883412440069        6.36737433048806     
   7.86921207318431        5.96627082272529        5.71312978693455     
   5.73208225148027        6.56169104881482        4.19675114767651     
   5.67349582682108        4.04302502950789        5.64804660467363     
   4.16469006769937        6.43963389472080        6.48216621723616     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.349758213481     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.339209798965147       0.270275664456751       8.163223319255891E-002
  0.150920026657491      -0.195034640908507      -0.624204680921698     
 -0.200061458841107       0.100366200158010      -6.372085854851735E-002
 -0.159905176602892      -0.167380699935341      -0.254253565335996     
  0.254835080599775       0.315360428145806      -0.235555211728981     
 -1.184529221791926E-002 -0.165766071461312       0.149701167974964     
 -0.181969025010136       0.432243183711218      -4.435650552882723E-002
  0.137206410436765      -0.593880434555510       0.330807745210844     
  2.788134285834790E-002  0.226555205064990      -3.996398115621055E-002
  0.126665315042764       0.160573842389547       6.668645523068617E-002
 -3.207369190926229E-003  0.228946539733967       0.165708305791572     
  0.301468539942132       0.133541108154231       0.108440683600891     
  0.608720253121124      -0.226495003583444       5.687353197685949E-002
 -0.248901965557036       0.474102209111081      -0.560600250471089     
 -0.278285270906855      -7.831162183635124E-002 -8.331050225862298E-002
 -0.433037715018630      -6.777251362054823E-002 -9.307212601332296E-002
 -0.418626312112591       9.368460088681099E-002 -4.492904557872292E-002
  0.280331650318692       3.969083283790065E-002 -7.754376497630690E-002
 -0.112011526080907      -0.653102840300075       0.197758209967162     
  0.150673554994316      -0.205230582322219       0.731370117833792     
 -0.204204344831335       0.150420707901996      -4.591795417740140E-002
  0.297938890922946       0.122750004117533       0.164474321312073     
  0.540714440081953      -0.294829082421892       0.279132807415930     
 -0.164707631725783      -0.316166021427397      -0.175367493876209     
 -0.173507212536893       0.124306305666907       8.670068222716779E-002
 -0.179494584696728      -2.344937959566958E-002  0.938265545356753     
 -0.285708461662611      -0.187093802649327      -5.022069441046784E-002
  0.173021713960428      -0.229760822439142       0.132927866775745     
  0.166287271357087      -7.862683495113255E-002 -0.199543790105561     
  0.619178612310673      -0.109364918425580       0.168830821118474     
 -0.701726482276235       5.282674834424676E-002 -3.497028421926239E-002
 -9.161811105990868E-002  0.236412535690490      -0.752583444128109     
  0.251412555952298      -0.591608633376547       0.472925684591134     
  0.306759266665949      -0.192879409254853      -0.114762036955780     
 -0.270930045607494       0.405553713987855      -0.205236708002601     
  0.275550997114589       0.794902766718840       0.176222056927818     
  0.612677920268125      -0.294428601411984      -0.134067651434335     
 -8.051625531078531E-002  0.106921220891119      -0.739963232623131     
 -5.396827256085851E-002  0.152927407478813       0.151502035645689     
 -0.681156040511097       6.109757373607748E-002  0.108634920976076     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.190478425274304       -5.09451307579730       -34.2437019795001     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.4903664429180       -7.66614327036378        2.54846771566199     
**************************************************
     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
--------------------------------------------------
  1.967026495581764E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00580614488473       0.351973464115461       2.971608372321948E-002
  3.477093968961695E-002   7.99768743198781       9.506916533536294E-002
 -2.765732765053606E-002 -3.022976907679189E-002   7.95311696403333     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.185825859181142       0.175835543567701        7.95222621158890     
   4.27674763048102       0.340530772904414       0.125933254903331     
  0.306781214292966        4.13690951701149       6.870423171500296E-002
   7.84981368156962        7.98290707560788        4.17120340692847     
   4.13562025628960        4.33260590282689        8.01670326048257     
   3.79799277569323        7.97963155679347        4.16316758331365     
   7.75340527128595        4.05112394950442        4.10395281762292     
   3.84570123653213        3.93403880860690        4.01558196320291     
   1.99349742496299        2.00197429170285        2.06322587787266     
   6.02932066422552        2.19762448262612        2.07412445918984     
   2.00831758668850        6.04614867413539        2.09954641436192     
   6.03544484832025        6.18559145687006        2.10135582540727     
   1.96392046137662        2.03851905852017        6.01618909868323     
   5.99492567839272        2.18180011221862        6.06863271257755     
   2.02800206187119        6.02341526476323        6.08487604732093     
   6.01950547966592        6.19317601285910        6.09560010673475     
   2.33379770819341        1.67791981301730       0.114951291665192     
   1.57216602394762        7.90235459816356        2.44833634717457     
  0.113157979543247        2.41106086528122        1.70238827305787     
   5.58299890250609        2.44830880623281        7.95467243329329     
   6.39932990840191       0.294473131251557        1.71267658933186     
   3.88239652516671        1.72430446039896        2.37961233620999     
   1.54213185596458        6.26321871536864        7.99745089232853     
   2.47837944346417        4.19618874232712        1.76245526022354     
   7.95866084511901        5.89080821648121        2.42784629306687     
   6.32210311946134        5.75599808501316        7.96572074298905     
   5.73500578081520        4.09969182381770        2.42985954372573     
   4.09818270621003        6.50147328319112        1.76518233080940     
   1.71380345659131        2.39454941959651        4.00315885342713     
   1.58525437136669        7.90844487182678        5.78483432950420     
  0.153405731145794        2.26749075335377        6.41714272565633     
   6.39806934283622        1.89752331581265        4.12766864016733     
   6.29598436017215       0.334479328533318        6.34884598655071     
   3.81083009049771        1.79804206642254        5.68456800539705     
   2.46227907378479        5.80069034599275        4.16429185496255     
   2.29389418989658        4.08994006167296        6.36949906611674     
   7.85070589895880        5.98219946574218        5.69478596097254     
   5.71864862221469        6.57520384564945        4.20866403909327     
   5.67787220521861        4.05168232158669        5.64888297330169     
   4.15304720941374        6.44663873218847        6.47982163751985     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.372562375953     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.356491229999253       0.242340949476021       0.103584907930963     
  0.130038485387534      -0.221534020711256      -0.635384708527766     
 -0.181725651276635       2.351549406388311E-002  1.895325074727220E-002
 -0.169258373454362      -7.668714849963186E-002 -0.180219942847219     
  0.332984527088608       0.275949273307431      -0.222501906165627     
 -8.529268166880645E-002 -0.137059524316948       0.213050381724819     
 -0.215035992646036       0.413497175083857      -8.271585220350734E-002
  0.113922230411044      -0.561601011186905       0.340470366710902     
 -0.164486318438813       0.303851132598602      -4.208400910577530E-002
  0.231334122073137       2.991206284468225E-002  1.480436307250459E-002
  5.367652812428460E-002  4.793149642472126E-002  9.880098291260937E-002
  0.174447921261820       4.166455142865576E-002 -6.283947106214401E-003
  0.676634002601437      -0.202980295031522       4.768300931986755E-002
 -0.179704620911912       0.313129655567967      -0.631883788667319     
 -0.237324029859752       2.298240374322831E-002 -5.523031472281060E-002
 -0.335943229250378      -7.761655303504517E-002  5.095489431129482E-002
 -0.396381521784379       3.965770459126651E-002  5.949575277515012E-002
  0.448034481350064      -0.119869761092912      -0.159107091059491     
  0.117827935832829      -0.600091917824946       0.185054676372953     
  2.218200283943295E-002 -0.105890924751016       0.841559487282458     
 -0.320222470620020       0.177120745439511       1.136424448957216E-002
  0.355477066279919       6.707978060896980E-002  8.626083691397464E-002
  0.462476736735695      -0.321857182857154       0.300462724187948     
 -0.306306808396850       4.590966000072698E-002  2.922657549889091E-002
 -0.157299027424889       0.124870327898675       0.126089272786814     
 -0.379442950498231       7.992100911472863E-002  0.703732905545460     
 -0.367006382744625      -5.100579446490812E-002 -8.327806232852634E-002
  0.302412418182722      -0.204024172845920       0.219658152335091     
  0.167424119250323      -4.103818452454529E-002 -0.169910628553117     
  0.531682851360328       4.482750429886456E-002  5.041923330950071E-002
 -0.774207376237816       8.994096246600353E-002 -0.127837796572276     
 -9.061969786866823E-002  0.229793302553076      -0.578016058631738     
  0.158035223508827      -0.457219991941277       0.425371493705022     
  0.436812202304986      -0.201863145890818      -0.140938876553086     
 -0.225220020295890       0.363808987798333      -0.392009412927283     
  0.191120764552035       0.529547495944286       0.143758223267082     
  0.724509443561150      -0.393408830519526      -5.265768535611797E-002
 -7.493759524384966E-002  6.662977501968241E-002 -0.839582356315538     
 -8.387441077998437E-002  0.154946178850938       0.150160125616326     
 -0.517859542586889       5.733532825358812E-002  0.171300865792131     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.956284814642916       -7.28589290493569       -32.7471033693604     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.4114081764469       -8.08711613619308        1.70080715642257     
**************************************************
     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
--------------------------------------------------
  1.967026495581764E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00806026731165       0.358529577553048       3.154451475011235E-002
  3.476574120156014E-002   7.99665101537464       9.525695090933756E-002
 -2.763895684225877E-002 -3.020968957746485E-002   7.94783427046337     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.184718004163125       0.183411565508039        7.94619531864629     
   4.28031273143039       0.345669976967416       0.125721406272267     
  0.313263052700947        4.13898638928220       6.967483672184327E-002
   7.85141189852403        7.97811538652178        4.16977005478262     
   4.13467451318331        4.33756216507608        8.00983507531549     
   3.79425837249608        7.97791137518755        4.16354692702454     
   7.75721264667097        4.05322733530118        4.10524067406685     
   3.84329690916065        3.93048644278231        4.01431622733509     
   1.99349412145973        2.00100177541125        2.05908740648963     
   6.02896674371458        2.20397670496520        2.08134586789132     
   2.00523568634926        6.04998677441963        2.09920691539717     
   6.04394711297023        6.19438135951618        2.10851978448097     
   1.96198228033553        2.03660924352441        6.01690224927350     
   5.99322865973874        2.18737913039439        6.06368036705786     
   2.02144563711004        6.02154257830153        6.08703394327039     
   6.00815461584099        6.19735403075668        6.09345277052500     
   2.33487968878838        1.69342716334954       9.706731512333998E-002
   1.55970319630770        7.91558683082796        2.45177585051268     
  0.101435861438469        2.38783366222315        1.70032084024314     
   5.59824921679298        2.43519113088855        7.95167087478532     
   6.40101108635526       0.293979450779693        1.70822638624345     
   3.87940259105763        1.73486205460059        2.39100615425886     
   1.55610650917516        6.26431128688791        7.99759032184802     
   2.47847858647865        4.16615073351098        1.74109875006564     
   7.96570100020767        5.89883890420051        2.43485044145458     
   6.33782027484058        5.74754086734498        7.98005317766665     
   5.74415070119900        4.09202222953709        2.44924417567127     
   4.08547903579906        6.48911342620260        1.75511090477076     
   1.70922660721170        2.38284878516535        4.00637042906745     
   1.59457341621432        7.88759973141281        5.79945636605856     
  0.146394187679320        2.26358759708978        6.42541448864747     
   6.39118323705801        1.90263828880986        4.11072963570701     
   6.30380835205442       0.321035955145100        6.35402458078746     
   3.80612449694682        1.80152258389064        5.68012410355886     
   2.44408753839363        5.80605858998722        4.17391456857769     
   2.30694532018940        4.12777478246738        6.37174614714485     
   7.84327866838849        5.99241932132421        5.67435530275807     
   5.70515336333358        6.58892418672422        4.21340723853113     
   5.68088485977539        4.05798844856318        5.65109504531332     
   4.13462911745106        6.45357922674660        6.47944507687221     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.403613717041     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.360335935933214       0.179650791566757       0.131721479247067     
  9.815005849810425E-002 -0.252807414981521      -0.622875302042469     
 -0.155586552467444      -5.576619533530097E-002  9.276483009366748E-002
 -0.136614297694746       1.470717443430968E-002 -0.100390466958779     
  0.386596063805939       0.243899558698463      -0.187919830352328     
 -0.181189237180039      -0.110423274916842       0.247253308940938     
 -0.229729606200525       0.394050419840367      -0.100767879486000     
  6.312171161085266E-002 -0.492004270139175       0.340796333392553     
 -0.248956532589235       0.339616044261611      -4.492306960875952E-002
  0.289738126919516      -0.117588131324515      -5.046617105369082E-002
  0.101564685866320      -9.077021071740915E-002  4.504884858515853E-002
  2.576510769406677E-002 -2.649394375190340E-002 -0.113092656249322     
  0.635427852172013      -0.169186271358541       3.315126594022121E-002
 -0.109342590174942       9.089803010910807E-002 -0.605179752398675     
 -0.179287267545092       0.173939986362264      -4.373207592383055E-002
 -0.205455615792069      -8.032839552913025E-002  0.178731470355991     
 -0.339982476671771      -8.371710919808581E-003  0.153631426187900     
  0.574816832109866      -0.221886786484757      -0.231104256907149     
  0.264428655299367      -0.472539623594127       0.148087019800980     
 -9.322665737950434E-002  1.340178367357728E-002  0.875938501567691     
 -0.383845598799499       0.199841603640656       7.591724167779518E-002
  0.344208676264388       1.384973359301649E-002  1.958837809794564E-003
  0.319214041660284      -0.289896197391231       0.367073741697597     
 -0.413396017964620       0.305811096125336       0.221528165197496     
 -0.145111989638801       0.108791337878795       0.145443881012856     
 -0.529714339063008       0.161480903728545       0.473311864515060     
 -0.398795147002463       7.140400731032664E-002 -0.113690954638783     
  0.404675113161688      -0.166813505455954       0.289916143767270     
  0.158495196199822       9.322581462087852E-003 -8.772403180815537E-002
  0.374520980693486       0.257268092070299      -8.195278497809547E-002
 -0.663178597223191       0.116444718961802      -0.245991633432714     
 -7.343922292117593E-002  0.173312830829847      -0.383290951566228     
  6.065302636284434E-002 -0.222763864705598       0.319082114852411     
  0.505282857022906      -0.166379129871198      -0.134412214550109     
 -0.122253324311503       0.252033586214926      -0.600234680186302     
  0.125418641191871       9.709173723845634E-002  0.106359300550015     
  0.657655777657131      -0.459300936405430       6.381211506176201E-002
 -3.617709530433420E-002  2.295284981779616E-003 -0.886300683682088     
 -0.126655354288312       0.155693779778882       0.139156790376785     
 -0.240745184643854       3.901676485704816E-002  0.179526794825310     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.189746081019179       -7.61990387649315       -31.9168032280025     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.0589535521799       -8.27013792635081        1.19112605865196     
**************************************************
     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
--------------------------------------------------
  1.967026495581764E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01014355052027       0.364253809067987       3.366633647136141E-002
  3.475989118386539E-002   7.99506413435118       9.493494221332108E-002
 -2.761414275230445E-002 -3.018256749905803E-002   7.94069875244653     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.182585457022567       0.191227304132879        7.93892836860647     
   4.28413548680007       0.349710327307291       0.125166757061884     
  0.319327165588735        4.14022805392848       7.055269733377345E-002
   7.85267004590749        7.97207815150121        4.16643045751121     
   4.13467681492725        4.34210489199854        8.00085194963748     
   3.78986698634283        7.97507823521587        4.16243680067626     
   7.76012552811317        4.05478541926023        4.10515906619072     
   3.84044146244412        3.92535748712933        4.01193072490647     
   1.99208304595233        2.00174659955478        2.05389059030005     
   6.02862061376867        2.20844875592789        2.08791736920720     
   2.00376103390539        6.05256709069040        2.09818452428091     
   6.05330132617033        6.20180291343738        2.11478668881789     
   1.96243626139441        2.03354719291803        6.01675115849151     
   5.99221688328013        2.19336466686710        6.05425444716333     
   2.01447408166315        6.01969192049631        6.08636813410987     
   5.99641010806940        6.20013573703955        6.09128532205256     
   2.33141506215014        1.70783011604749       8.092005483938380E-002
   1.55572906024462        7.92595481879951        2.45128271980540     
  9.700467908127153E-002   2.35708533308092        1.69947287311731     
   5.61110423522739        2.42036471234684        7.95539580005008     
   6.39797940741508       0.294987925503025        1.70363042044992     
   3.88115121924260        1.74774900573429        2.40153110425756     
   1.57489440433202        6.26036077034996        7.99712691795817     
   2.47093070348272        4.14016791896440        1.72129253969644     
   7.96920877600981        5.90744080321436        2.44151539489972     
   6.34549676726513        5.74075333546456        7.99467322775690     
   5.74795620397775        4.08533694971111        2.46688676003065     
   4.08051130682746        6.47258307490415        1.74658043312334     
   1.70650739732759        2.37154601909020        4.00970432330765     
   1.60896419631621        7.86906652252928        5.81147597750150     
  0.127548523354118        2.25942226629981        6.42826480644862     
   6.38478233962067        1.91027201832678        4.09187326837462     
   6.31145757776488       0.305039372194507        6.36249401961296     
   3.80905007182265        1.80231808163795        5.67334633590404     
   2.42171198083237        5.81563304654023        4.17716149222517     
   2.31886702249824        4.16783409134234        6.37389442843156     
   7.84649311153699        5.99559255680902        5.65443759258742     
   5.69044186482528        6.60192931654080        4.21050600906199     
   5.68226268073798        4.06310142140796        5.65453491541687     
   4.11362355462188        6.46090628618046        6.47873878288384     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.428368219727     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.345523080929861       9.245061392317208E-002  0.164821822665231     
  6.213883206923460E-002 -0.283566465299373      -0.580734793114042     
 -0.144176815589476      -0.119594591434379       0.152340876800303     
 -7.469011513713306E-002  9.650037666107085E-002 -2.966952083180970E-002
  0.420131218055954       0.219428697960703      -0.115250225388666     
 -0.284428859848159      -7.905295341667774E-002  0.240142900839371     
 -0.228545523305519       0.374190035343849      -0.106853699435892     
  1.251341770193628E-002 -0.403336036064690       0.323032096036116     
 -0.225938235929881       0.328260103083882      -7.339614902156745E-003
  0.297371710429146      -0.232181499243518      -0.134406802778763     
  0.145933562581335      -0.170308276840776      -5.646280537377178E-003
 -0.158492792968408      -8.685396029093542E-002 -0.212933502745210     
  0.488413742717432      -0.141574299163652       6.015758474342426E-003
 -5.888941660796271E-002 -0.140061982001988      -0.457853504134872     
 -0.129834648462822       0.377226042939113      -3.755856700634272E-002
 -2.883163537995522E-002 -7.239224977406976E-002  0.227522143031542     
 -0.268582537524616      -4.490938492143748E-002  0.191365053559203     
  0.644174697689127      -0.284319984385620      -0.268947261281887     
  0.316075080640745      -0.289306749951149       9.349517589205496E-002
 -0.179429751151865       0.130756455058620       0.812237764943418     
 -0.395755340277615       0.205277282682505       0.141276701700991     
  0.265669317000144      -3.284530397295429E-002 -7.485300210662746E-002
  0.138609940830393      -0.212214157087894       0.449401158158658     
 -0.467891369470233       0.463314453720543       0.380441246613456     
 -0.150477383022242       8.860689939656075E-002  0.151873878282726     
 -0.597195283588646       0.205117957692780       0.296897309874185     
 -0.383958401303745       0.155680218207879      -0.143274821446461     
  0.481371228229404      -0.114550788134185       0.341656993034776     
  0.149545502178372       6.431205331252902E-002  1.672064729842907E-002
  0.178721132541932       0.512457053036569      -0.208775865197188     
 -0.377407998803949       0.132014424713708      -0.363225657329303     
 -3.699544713362467E-002  8.448721167668286E-002 -0.201083122113955     
 -2.550662984213653E-002  4.288304731350320E-002  0.178319562685972     
  0.490893100913503      -9.587029428619367E-002 -8.705256818430657E-002
  5.336378049956867E-003  0.102943839899032      -0.789928679613747     
  8.906557681122726E-002 -0.463361412791171       6.308115060112714E-002
  0.453651608406591      -0.479176683986008       0.195065994767764     
  5.989860351103693E-002 -8.034537322519608E-002 -0.872686353507531     
 -0.177862287994483       0.146772707085984       0.113961928405110     
  5.819616963111129E-002  9.160178140995553E-003  0.145412892800180     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.69581493030591       -5.75234974778660       -31.2646592606878     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.56386287731311       -8.23504495504356       0.964242715335246     
**************************************************
     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
--------------------------------------------------
  1.967026495581764E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01129412204981       0.369923878988442       3.573915983532855E-002
  3.475437505014128E-002   7.99333341789930       9.433405989434865E-002
 -2.758592727588335E-002 -3.015172766712154E-002   7.93258513471016     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.179497572963035       0.199526138065750        7.93145524108151     
   4.28752969272591       0.353232689513841       0.123698225511366     
  0.324719489839968        4.14150502190386       7.167783504794573E-002
   7.85251682569831        7.96562718687978        4.16214620140173     
   4.13503824691685        4.34692316868775        7.99033285390092     
   3.78501106477061        7.97153102564197        4.16054841929627     
   7.76073558869946        4.05702278988996        4.10397445194166     
   3.83756998981721        3.91964044527856        4.00909726137006     
   1.99005445566125        2.00400266929018        2.04673198452471     
   6.02892564923317        2.21251121715226        2.09330159760391     
   2.00317760066870        6.05417823287788        2.09716586198077     
   6.05998741088621        6.20943708735545        2.11965172558472     
   1.96480164062728        2.02911961794465        6.01592163273679     
   5.99054792878025        2.19980835900522        6.04143299984935     
   2.00677158599260        6.01890492977906        6.08484583349679     
   5.98482372595544        6.20271162406395        6.08766992939992     
   2.32254468545469        1.72251334561810       6.638009091037529E-002
   1.56100857292754        7.93310787382370        2.44625122106695     
  9.950485487484471E-002   2.32374409756985        1.69924859001784     
   5.62049428583250        2.40751008278296        7.96548062056478     
   6.38914731983053       0.299613795061784        1.70011633662405     
   3.88780021160351        1.76039000511603        2.41120488766127     
   1.59407874366980        6.25221513163359        7.99551926902775     
   2.45539336333238        4.12221781245362        1.70691455892596     
   7.96966680895653        5.91551687519922        2.44873886694719     
   6.34274563276470        5.73817366795648        8.00693397355309     
   5.74519711599921        4.08101986855458        2.48244325448923     
   4.08341139584151        6.45232816161728        1.74358966611023     
   1.70418726622173        2.36190823319800        4.01453085112342     
   1.62526935637518        7.85751265091650        5.81809234789703     
  0.102752110255416        2.25604977099987        6.42430494479698     
   6.37829309438049        1.91935239211651        4.07360058395036     
   6.31928073778325       0.290624068665606        6.37088422544448     
   3.81979459842911        1.80022636637917        5.66667639242358     
   2.39840525433259        5.82697306373267        4.17408080374706     
   2.32873890025154        4.20104967104796        6.37617199347237     
   7.85545672785578        5.99056596101146        5.63787336847640     
   5.67536738039916        6.61407854150853        4.19869790825286     
   5.68146128077077        4.06911423803979        5.65935756270747     
   4.09309225468854        6.46601136785095        6.47918941078632     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.445113868671     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.336491497633943       8.918269531242709E-003  0.195201833806457     
  3.708660447305101E-002 -0.303812927263914      -0.504046519779168     
 -0.171150790680586      -0.172907614796951       0.183512473980618     
  8.315440544131220E-004  0.171406302559523       1.302699559911482E-002
  0.439990334593795       0.194901767410041      -5.044197072405127E-003
 -0.382826604945820      -2.972644175193296E-002  0.190083825461982     
 -0.209004161054466       0.342352889741501      -0.102448462233882     
 -3.186478394927127E-002 -0.321427914200995       0.288779358804008     
 -0.113877162053266       0.287241631430177       8.493905624348552E-002
  0.247416102145285      -0.299792303525948      -0.210759059059897     
  0.184017638166860      -0.216766769720154      -3.989207547532482E-002
 -0.324338207152327      -0.157876245075884      -0.291615471259949     
  0.312865401727676      -0.108041019195533      -5.385982393044634E-002
 -2.385837063210072E-002 -0.324981659021729      -0.238590301223121     
 -7.500213656952906E-002  0.567615331884624      -7.671182352761796E-002
  0.123068211424506      -7.431485957139283E-002  0.238414878003005     
 -0.170076297343272      -8.691454684845301E-002  0.202640014847100     
  0.646156954660833      -0.322840016843020      -0.270619153356334     
  0.273392963172224      -9.476797842669445E-002  3.332843111313868E-002
 -0.233192685924292       0.225143401000459       0.674640783687916     
 -0.346984640549702       0.182016660494616       0.185358344951030     
  0.115686722602723      -6.126486942525327E-002 -0.151307353949012     
 -4.045457936493019E-002 -9.722641084757817E-002  0.538811329484462     
 -0.464728560302701       0.534603207477669       0.480950145728516     
 -0.189171529427502       8.648114703001350E-002  0.133849477216481     
 -0.564690271873936       0.206031755022559       0.215784444809780     
 -0.321209649861626       0.196716486728001      -0.175521488742164     
  0.511803212714020      -3.304477521973803E-002  0.345363693798720     
  0.157743551905370       0.107246945120414       9.918190342159054E-002
 -1.302895200825909E-002  0.714390181426736      -0.287428685358853     
 -4.090295785588969E-002  0.140468961051528      -0.436527596731604     
  1.814170471793607E-002 -1.595438958279868E-002 -5.573535121339561E-002
 -9.342541353818015E-002  0.286567205883196       3.725476054392074E-002
  0.402210479756010      -1.433008876916313E-002 -1.093483802182410E-002
  0.120069670253645      -3.816578658433117E-002 -0.906900617046076     
  7.383572010438864E-002 -0.981160456889295       1.369949602545088E-002
  0.217019545589928      -0.428205064927714       0.313034802077727     
  0.200216775555466      -0.167546867956603      -0.809408820122699     
 -0.231125368399819       0.106205535747380       7.632763009611108E-002
  0.310301984782899      -7.802541928144766E-003  7.252064888493941E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.56668411321017       -2.53365076275375       -30.8671443785392     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.93579973375400       -8.05424606027224       0.947786541852254     
**************************************************
     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
--------------------------------------------------
  1.967026495581764E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01216184614347       0.376001383721715       3.758844754346475E-002
  3.474972394161598E-002   7.99201056743662       9.400045253546438E-002
 -2.755628571962161E-002 -3.011932911393479E-002   7.92406143470075     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.176403306360505       0.207704422345178        7.92427428443168     
   4.29106802622064       0.356271965162413       0.121607598963111     
  0.330004503211402        4.14290263075422       7.359280309186883E-002
   7.85219768855456        7.96058191922401        4.15729937259686     
   4.13619027421658        4.35251987033155        7.97962896755829     
   3.78004526380451        7.96860577347579        4.15901121325716     
   7.75992178381964        4.06071671194109        4.10245043503195     
   3.83480544786370        3.91364727599921        4.00625961327092     
   1.98669122814449        2.00791539507096        2.03953605405845     
   6.02993839816148        2.21552047546546        2.09703240600266     
   2.00281896066059        6.05429402564041        2.09618252075462     
   6.06359950969516        6.21645041872855        2.12281962370741     
   1.96833857678469        2.02461017825958        6.01442728161167     
   5.98899795646140        2.20513891979108        6.02675934267912     
   1.99906506966268        6.02067960953065        6.08312308279693     
   5.97365636331213        6.20541914604340        6.08480204778566     
   2.31227494660852        1.73523807122526       5.376026148927156E-002
   1.57441338577790        7.93765573165900        2.43853661472137     
  0.105404591486628        2.29013165831512        1.70068251821487     
   5.65371051870344        2.42828929843788       5.743308934819015E-002
   6.37550696331835       0.307381110915430        1.69839062907617     
   3.89590944446413        1.77394892877273        2.42004475856411     
   1.61173872297280        6.24265890682444        7.99340313905389     
   2.43216228069877        4.11301279429500        1.69777584373595     
   7.96658166874516        5.92358059692217        2.45916708433880     
   6.33000035889497        5.73826283810547        8.01729784557593     
   5.73478969587828        4.07961473872853        2.49720025554238     
   4.09403088643875        6.43192108232741        1.74602862556182     
   1.70448538526991        2.35508745122382        4.02109319703154     
   1.64086746611743        7.85881923781024        5.81771076957852     
  7.885490920625393E-002   2.25373152673270        6.41255273851567     
   6.37234484948520        1.92987841550560        4.05899745606405     
   6.32615185985130       0.282035922045221        6.37932401503126     
   3.83818775908237        1.79801110703032        5.65997203511162     
   2.37629020492230        5.83831806714573        4.16476409651085     
   2.33903564115833        4.22156206732879        6.37865537944329     
   7.86890960455655        5.97926584098574        5.62644989060319     
   5.66318825865365        6.62362129176036        4.17889821540626     
   5.67681697147397        4.07725192354186        5.66591990147819     
   4.07817275832021        6.47071183730719        6.48106279745477     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.476391084776     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.332877757686138      -4.902921309883201E-002  0.222849680506402     
  1.836243156143353E-002 -0.303001574416649      -0.393427574404687     
 -0.230103062254296      -0.219955944999396       0.177603757138067     
  6.453484121565708E-002  0.226069897354783       2.827049414391699E-002
  0.451420456222364       0.151020197353793       0.129379203458119     
 -0.453727810105115       3.300671286326754E-002  9.793707178874402E-002
 -0.185226405876291       0.296980229235295      -8.961340682158940E-002
 -6.649842367491392E-002 -0.256873437753169       0.252519476413671     
  8.227343376329589E-002  0.221032072219840       0.209366702865482     
  0.142461426556171      -0.295169982584048      -0.257929617389187     
  0.225270739530303      -0.225301629225191      -4.905439238145645E-002
 -0.478290151881572      -0.228193282694714      -0.333578683118086     
  0.202020922654548      -6.406974885757123E-002 -0.150673053491578     
 -2.528182370677082E-002 -0.402721316077154       8.680681308087876E-003
 -7.947524274930654E-003  0.663624198677749      -0.165615981939738     
  0.271633181947586      -8.955700132794130E-002  0.187295484046423     
 -8.485120542014313E-002 -0.122477282174265       0.220443761065547     
  0.590282219985043      -0.356217663629021      -0.248898230945093     
  0.159284965628542       9.680828510333077E-002 -3.228626618829551E-002
 -0.247792283032736       0.299238647985157       0.482676256831605     
 -0.240343886228771       0.129464423181934       0.202793002887850     
 -6.058834181341607E-002 -8.520391424654396E-002 -0.216090703448203     
 -0.199448193273258       3.085478532362683E-002  0.621352625763695     
 -0.420166449114613       0.551010389445192       0.527884249580546     
 -0.239925398313940       9.710506532903589E-002  7.546149026991603E-002
 -0.430128497476891       0.179726951799566       0.203628777465375     
 -0.201851380114523       0.187538464552985      -0.223098181325391     
  0.482833791094014       6.036014795413669E-002  0.304787009294223     
  0.158077397047732       0.143062106111154       0.132302144979017     
 -0.162673356620214       0.736845750580955      -0.299777770387202     
  0.234165932986907       0.155653542903606      -0.429797525310757     
  9.144730998746274E-002 -0.122523738986175       3.530517832403827E-002
 -0.127106442453211       0.437952943240846      -9.722410160246460E-002
  0.252474783635809       4.969978219659756E-002  8.114419403760509E-002
  0.207785223910313      -0.143353891127311      -0.927489764050669     
  3.627819833422037E-002  -1.26788840652847      -5.125953861980685E-002
 -3.376096859955473E-002 -0.309677308462755       0.420513322480237     
  0.347927625202554      -0.231247150754460      -0.676621137779947     
 -0.252948770967320       3.237977042541641E-002  4.276409892947419E-002
  0.475309175541931      -1.116552556244497E-002 -2.729139871837110E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.85390158769135      -5.146355691428460E-002  -30.7103640426568     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.07400880943313       -7.76076358692862       0.996954109081884     
**************************************************
     Configuration num.     96
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.009110823942207E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01351140276346       0.381956342074760       3.964627982384350E-002
  3.474912396767558E-002   7.99088562809556       9.274726284710171E-002
 -2.752295354159653E-002 -3.008289666979936E-002   7.91447646272344     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.172427579587737       0.215440876670871        7.91655348489143     
   4.29526436797537       0.358721928341201       0.119259727857563     
  0.334727552662040        4.14444850994585       7.556726389440890E-002
   7.85246810652441        7.95660641327483        4.15098927347839     
   4.13929156411625        4.35844001596518        7.96783859257239     
   3.77450442034535        7.96584011809799        4.15609884581445     
   7.75914363383733        4.06506297442035        4.09986863880616     
   3.83275615395838        3.90817437810330        4.00213242180289     
   1.98282020799807        2.01170944582958        2.03263168679590     
   6.03108623324324        2.21688354308800        2.09832772139193     
   2.00298472836332        6.05296091769697        2.09307664829655     
   6.06459828349838        6.22265984904652        2.12428303289645     
   1.97307420627581        2.01943646617512        6.01089936668489     
   5.98892362892010        2.20832053835805        6.01131865418974     
   1.99161634241794        6.02455345500022        6.07862829860812     
   5.96403215742080        6.20729254505574        6.08185849708810     
   2.30223347290481        1.74438163840823       4.361976904733600E-002
   1.59421280812212        7.93955041496138        2.42763447410158     
  0.114390687799089        2.25908064331920        1.70192906059389     
   5.65668678496543        2.42109924698005       8.593914637993255E-002
   6.35925781319544       0.317269990652863        1.69798347998190     
   3.90257827325758        1.78635840653987        2.42665282468329     
   1.62510596785118        6.23704343778193        7.99348206497139     
   2.40404564298320        4.11283896091987        1.69545062965162     
   7.96255015391356        5.93128806913299        2.46979545731335     
   6.33729226104164        5.77244127249070       0.108448362038129     
   5.72047549054138        4.08086202210009        2.50829618428533     
   4.11252543639831        6.41212109174764        1.75110738043785     
   1.70811502301820        2.35138846307056        4.02869111235689     
   1.65419236165635        7.87075296811141        5.81024594343163     
  5.882518146210321E-002   2.25484714466076        6.39219790271160     
   6.36884374802444        1.94038029794700        4.04790328863669     
   6.33114326202566       0.278821542057474        6.38442902104020     
   3.86090931008109        1.79664089242328        5.65379275776336     
   2.35751481116981        5.84561401729654        4.14550537134267     
   2.35001344147560        4.22432859167544        6.37891335927985     
   7.88302236790623        5.96393614078847        5.61998923559689     
   5.65550863696017        6.62892646823281        4.15415469920127     
   5.66786948887467        4.08617264063309        5.67232822047162     
   4.07023801433587        6.47336118252479        6.48119916244128     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.536543116461     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.319277762482461      -7.024864274587675E-002  0.262750797128800     
 -1.384184327566096E-002 -0.287602351220847      -0.249730963854310     
 -0.297636868924701      -0.258048032901570       0.154725664405576     
  0.111759889666511       0.265114888029058      -3.349575483405557E-003
  0.435209722789095       8.104224220866782E-002  0.286063616799213     
 -0.480518216005885       0.102279458616030      -2.905929239121968E-002
 -0.152919033481977       0.237710341986291      -9.026751911970923E-002
 -0.102754940405906      -0.216600476338936       0.213838849884038     
  0.326839336794761       0.149992978961309       0.341949413434789     
  1.573853815818641E-002 -0.218548232967281      -0.256822540807588     
  0.260470784251076      -0.202830398103893      -2.796928483983526E-002
 -0.586561305855495      -0.302770314926910      -0.342746876383446     
  0.139233196615290       2.396324927383254E-002 -0.254814656418875     
 -5.744253210927425E-002 -0.380809094310418       0.225161471127011     
  9.005326730314094E-002  0.570542535456020      -0.245515036031960     
  0.402243604296230      -0.105990555795975       9.282054943003905E-002
 -2.028185339080151E-002 -0.151741917312505       0.225008064486266     
  0.489355098034889      -0.385057231233310      -0.196685052918179     
 -2.112513769284470E-002  0.262826078735682      -9.674536395577649E-002
 -0.231390152107789       0.362139368359292       0.250348473646937     
 -9.764418832665538E-002  4.061731242359529E-002  0.201653994818627     
 -0.213002884288391      -0.108506200586962      -0.257176864249040     
 -0.303742687867448       0.117369405451595       0.594226004986250     
 -0.333915157201232       0.516860509529269       0.499121424804212     
 -0.283623220710828       0.114037107140315       5.623019098128459E-003
 -0.221928931585177       0.133751298119164       0.154260307917891     
 -4.768525123046609E-002  0.140866123673488      -0.275773050938209     
  0.354428061404149       0.166425990684611       0.229007343594925     
  0.143763829857367       0.164265908026039       0.129131883450726     
 -0.255294604741773       0.559737851244705      -0.269549976942505     
  0.415564259805551       0.154633567360400      -0.349181257152690     
  0.167732563351593      -0.219659607218498       8.026816582904868E-002
 -0.132254352804064       0.475634665660693      -0.215488055948878     
  9.590362351270930E-002  6.842525390357423E-002  0.164269055536651     
  0.253267088875143      -0.182240346980786      -0.797255615185972     
 -5.413259968321759E-002  -1.17369125072766      -0.128877687888660     
 -0.238708655715272      -0.146678417852329       0.512496596561246     
  0.468862412717320      -0.257213889818412      -0.431877445963313     
 -0.227618009502035      -3.819559630753461E-002  2.864964175690680E-002
  0.533123625002606      -4.077226371482256E-003 -0.141255462744945     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.69422566365158       0.640542822350365       -30.1743001994231     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.10668892279951       -7.04532357239094       0.843762583785383     
**************************************************
     Configuration num.     97
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.009110823942207E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01523105943736       0.387858236969306       4.267715575821522E-002
  3.475188102101708E-002   7.98971382687335       9.046465015803802E-002
 -2.748884075252460E-002 -3.004561100903950E-002   7.90466701891548     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.195641973285868       0.253123637466338       4.375254211491439E-003
   4.29987647021141       0.360505019918920       0.116837788294264     
  0.338797837769797        4.14604124137658       7.750377128031048E-002
   7.85322612570605        7.95379476526802        4.14411750563558     
   4.14359505969833        4.36418486610785        7.95581865392127     
   3.76831040471066        7.96280805309178        4.15228481069508     
   7.75840255218236        4.07003404461793        4.09685201590776     
   3.83083992871487        3.90240834244074        3.99711662371758     
   1.97949998688441        2.01635346418424        2.02660779637730     
   6.03165283524011        2.21664965354127        2.09839416794213     
   2.00425548862795        6.05027741720827        2.08884404144456     
   6.06320584746347        6.22735927931609        2.12504389788833     
   1.97834345540872        2.01464608753674        6.00575184755090     
   5.99017226348244        2.20897223465709        5.99750768405009     
   1.98390370053524        6.03025013613002        6.07209709854665     
   5.95735499065247        6.20706784387861        6.07872923047487     
   2.29235503872141        1.74940978969874       3.578088607421744E-002
   1.62111762841682        7.93775842760602        2.41287586060824     
  0.122648604881126        2.23335237643183        1.70241975369933     
   5.65672930507613        2.41903931389509       0.117107084520888     
   6.34306532719584       0.326574653901333        1.69983920839774     
   3.90686038644381        1.79780674574301        2.43228006608433     
   1.66061234849972        6.26338463919594       8.956216905650667E-002
   2.36962842548989        4.11896221027361        1.70001853382998     
   7.95500917059791        5.93846274568686        2.48217363299464     
   6.31389484321614        5.77783977730191       0.121369687709412     
   5.70516172408783        4.08438490415663        2.51600943005122     
   4.13586076171588        6.39444837869720        1.75775481762279     
   1.71435360658614        2.35121585719088        4.04051594119188     
   1.66231739465983        7.89108995153703        5.79824450522794     
  4.519268847323902E-002   2.25708393719501        6.36700392851403     
   6.36781409748457        1.94831494982625        4.04106056783710     
   6.36916786798622        8.27168403368479        6.47593331939428     
   3.88558862177968        1.79741234094427        5.65154078404331     
   2.34303214930746        5.85066738138361        4.11796482666216     
   2.35748485102821        4.20875025194909        6.37704284202183     
   7.89354650615520        5.94549009341398        5.62078010523594     
   5.65550463827366        6.63080511657479        4.12666329102027     
   5.65574578272349        4.09590439736267        5.67961149472989     
   4.06969281410894        6.47652742670096        6.47801281226505     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.605165684065     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.286064245867340      -6.795094797880337E-002  0.311061602045306     
 -5.978395658026227E-002 -0.249227864413478      -8.725648077815430E-002
 -0.363486558315541      -0.303533211627200       0.123324140539152     
  0.139654007053338       0.295793505836890      -7.856825770636379E-002
  0.385474138025590      -1.003381534672711E-002  0.446050168159665     
 -0.447223818655255       0.171830442214686      -0.172076221402575     
 -0.120152105550692       0.159728518214579      -0.101973677890579     
 -0.134295878457637      -0.190961256475051       0.186248817653554     
  0.554812969239418       7.064999928309899E-002  0.463965954781180     
 -9.897617786210758E-002 -9.079380426542663E-002 -0.194038406248439     
  0.267349935625758      -0.156504140451031      -8.405371596436644E-004
 -0.626050587112057      -0.373941024978139      -0.329758678587380     
  0.111582595713960       0.147423159122669      -0.317644837861808     
 -0.104338027255737      -0.268946726451884       0.387263856528085     
  0.209873849736207       0.311329911410933      -0.301705938753718     
  0.507805322602732      -0.114376974680194      -7.240634030962049E-003
  3.444166740971660E-002 -0.180580670829298       0.211068005206319     
  0.340819380981592      -0.355720662749490      -0.109155927927398     
 -0.210400847532761       0.376515264682266      -0.140191252769848     
 -0.198387242537626       0.391630175302576      -1.276320684165978E-002
  5.041303394203574E-002 -5.267173326406351E-002  0.175790715762791     
 -0.327893740426046      -0.129400342202611      -0.277243690188062     
 -0.353624615413229       0.172246863930013       0.440743824090977     
 -0.186946409985274       0.416763206659225       0.409396425419253     
 -0.280932480684095       0.140937617976097      -6.906193163202133E-002
  2.771884639731422E-003  0.100270549379308       4.391190397103083E-002
  0.105046032164722       6.010898021829565E-002 -0.318222430788979     
  0.134029973009639       0.269221095654429       0.127327925054340     
  0.122672584142655       0.167933257580441       6.891189879136336E-002
 -0.286074197632584       0.222312287750101      -0.213903556031934     
  0.485459033358908       0.145550427638552      -0.219548566261954     
  0.234844440090755      -0.286445688415310       8.458133002084316E-002
 -0.117222995124784       0.412955851662871      -0.298739224692239     
 -5.086872872421896E-002  3.407704447358539E-002  0.210316711282458     
  0.267713487983239      -0.179735205749681      -0.491498462485458     
 -0.163904299518031      -0.746508794359339      -0.208147138326752     
 -0.352292740715720       4.803131451434434E-002  0.578260165844924     
  0.522530894310570      -0.239489481887192      -9.604855700051543E-002
 -0.171480733050758      -0.112416373910967       1.976305295045326E-002
  0.475261795764086      -4.860626702121799E-003 -0.253420230037946     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.35219260974506      -8.774315098488750E-002  -28.9499536534866     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.15274429503641       -5.97115325250184       0.364186218577908     
**************************************************
     Configuration num.     98
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.009110823942207E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01624530040226       0.393696702836464       4.681358730624850E-002
  3.475506064491758E-002   7.98799989674265       8.737245746924521E-002
 -2.745337075813942E-002 -3.000684190766758E-002   7.89446729833465     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.191211185826057       0.260560012846121       6.929639882324389E-003
   4.30401786606494       0.362008898457247       0.114791522315547     
  0.342059124424743        4.14738162865995       7.930847927748830E-002
   7.85370777552820        7.95115769680702        4.13721212652890     
   4.14927785314019        4.36926445059009        7.94446754709588     
   3.76079874208138        7.95970644548748        4.14816274559506     
   7.75680860188177        4.07493059693071        4.09373424464751     
   3.82876510958431        3.89616019317789        3.99198557083424     
   1.97794030719036        2.02034900376120        2.02218155992932     
   6.03149541896815        2.21522770559680        2.09753571964264     
   2.00667316903001        6.04643116434792        2.08420607484236     
   6.05787578957759        6.23062049234056        2.12473429595579     
   1.98273351004599        2.00959101091597        5.99961230862205     
   5.99090072689172        2.20796298196733        5.98548873529339     
   1.97674573585398        6.03582521483672        6.06222387570644     
   5.95360653756123        6.20611660027979        6.07590310614934     
   2.25581430060437        1.72229528197455        7.92335601795057     
   1.65282192100282        7.93190812514175        2.39760239605940     
  0.127861812379561        2.21495686409035        1.69973767090656     
   5.65161077636598        2.42303874153885       0.148636199244048     
   6.32791301759162       0.336668895657824        1.70545654071868     
   3.90828886680386        1.80659577605341        2.43454414762048     
   1.66187130059581        6.26254515254612       0.101793002462290     
   2.32930927896246        4.12993738642249        1.70823891092897     
   7.94204915865917        5.94646745315415        2.49369482920790     
   6.28982286739232        5.78435241050021       0.134020986768495     
   5.69191346726446        4.08742664820339        2.52061868697074     
   4.15920097546159        6.38089765788476        1.76506050587720     
   1.72250026305822        2.35359022476324        4.05688713012377     
   1.66536468664132        7.91729269731739        5.78034342289018     
  3.857644449112480E-002   2.26234206606038        6.33816889294705     
   6.36927243283987        1.95133844922753        4.03691109581071     
   6.33325223735586       0.290136875111288        6.38165585111201     
   3.90992791739984        1.79847754509076        5.65213442989046     
   2.33220234929166        5.85316392558632        4.08593670615064     
   2.36186819043904        4.18213016245179        6.37120759182232     
   7.89536273130723        5.92666272447363        5.63170391805584     
   5.66313859442956        6.62882031459080        4.09942673549227     
   5.63902364432844        4.10521085961206        5.68722543217986     
   4.07504628014735        6.48008069199122        6.47168856167920     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.644850318182     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.251190169402931      -6.045279490983720E-002  0.348446771448944     
 -0.109178816761957      -0.202687574423564       5.913702761385904E-002
 -0.426042247532870      -0.333958702274629       8.313347394658278E-002
  0.127614666703874       0.313670617786135      -0.169560102946063     
  0.304906851421349      -9.869290824891916E-002  0.560774898480200     
 -0.341521251575293       0.212539653904435      -0.307996317003649     
 -0.102318756151403       9.340736149358327E-002 -0.110167363012100     
 -0.150556548168397      -0.165296872514141       0.185259979070457     
  0.702096505941222       4.995903248069276E-003  0.544621346287036     
 -0.188352770156502       6.459882007176519E-002 -6.944246125601110E-002
  0.228849423206008      -7.955173888652022E-002  9.332809992304052E-003
 -0.565309227304409      -0.431276315813971      -0.284146101670937     
  0.121609292611952       0.296518579177742      -0.337952576083521     
 -0.153967053126990      -0.112609408726410       0.488682228727364     
  0.300659448805461       3.469615152788544E-002 -0.301213540568594     
  0.573447661834245      -0.131872846552856      -9.153468535459497E-002
  7.437143647196029E-002 -0.213215161779338       0.196121154832784     
  0.176261453298901      -0.261853042291229      -1.744469517417816E-002
 -0.346749052193525       0.419823534398626      -0.142613242224910     
 -0.145952796075438       0.381328910548424      -0.270276692643309     
  0.187236933945721      -0.148512148918608       0.109768827402397     
 -0.401573376941794      -0.133733844688020      -0.268533660408485     
 -0.347265640082729       0.200114392053225       0.232912488780982     
  7.214566501569790E-003  0.249731496505267       0.302573943195231     
 -0.225199371145720       0.162672741722049      -0.124372838682362     
  0.208409564100386       8.113670927301300E-002 -7.665981755774905E-002
  0.219413063483443      -3.147509866358214E-002 -0.337797604963209     
 -0.154815081996935       0.349818269878638       1.786536617481944E-002
  0.103727754066021       0.160667296704543      -6.252585883670085E-002
 -0.267617891417278      -0.184852231396945      -0.132202906027497     
  0.449714995966110       0.115106992648388      -6.442154918890901E-002
  0.281861519693783      -0.301721260833869       4.246352517569754E-002
 -6.519715235124099E-002  0.320819759329442      -0.322620660617291     
 -0.189432026798570      -2.863894329849202E-002  0.222426996910453     
  0.258641468477503      -0.162953121209232      -0.145220786477076     
 -0.252384551375017      -0.228587527010833      -0.255432902515134     
 -0.369520305637856       0.230663443695475       0.586142124185657     
  0.481194915995896      -0.176546432331577       0.238614765997646     
 -9.260774977530377E-002 -0.204262490937855       3.739475076620526E-003
  0.341772135832322      -3.393544258412208E-003 -0.345421605000647     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.35205998019209      -8.433102192348604E-002  -26.3487658307963     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.34890345884535       -4.79535880686201      -0.459366879737064     
**************************************************
     Configuration num.     99
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.009110823942207E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01653628196622       0.398937737175365       5.105355988128096E-002
  3.475886975606767E-002   7.98651131955017       8.438415028019841E-002
 -2.741636143154616E-002 -2.996639029892642E-002   7.88382492872664     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.185996824671051       0.267646876457656       1.015938883342336E-002
   4.30778622052913       0.362466314481145       0.112676280148865     
  0.343934256181040        4.14856915088893       8.143290808608691E-002
   7.85335161071717        7.94919436306202        4.12957910619343     
   4.15555115163688        4.37392287757938        7.93318507453351     
   3.75226606468827        7.95661460635585        4.14403715364354     
   7.75408275676885        4.07960268543528        4.09009517899506     
   3.82613137508790        3.88951900552669        3.98716171528108     
   1.97888300581744        2.02326772301004        2.02047650063623     
   6.03057007226765        2.21311238063278        2.09570998628189     
   2.01007282934226        6.04280452157300        2.08011020223494     
   6.04874382848441        6.23263049627894        2.12336375002316     
   1.98674170229366        2.00593210500364        5.99135364967709     
   5.99174198948647        2.20656384173868        5.97630866263135     
   1.96963306768774        6.04093260841251        6.05026866169402     
   5.95259571581060        6.20416774607131        6.07275668137868     
   2.24688797515124        1.72134756217414        7.90811139093493     
   1.68581542803094        7.92522804462918        2.38244536267305     
  0.127198658129748        2.20313886906353        1.69295015753885     
   5.64269373673511        2.43307859514930       0.176816941998837     
   6.31487351769823       0.344256379399059        1.71384870751776     
   3.90293469043214        1.81218041215690        2.43262089418548     
   1.65653842672619        6.26425425791519       0.114314409647733     
   2.28796045990876        4.14435052263227        1.71972992361000     
   7.92393430469440        5.95604645384642        2.50313482243828     
   6.26891923615578        5.79164557145961       0.145043808493525     
   5.68166233669523        4.08789046808612        2.52087923764631     
   4.17965955025695        6.37396933988349        1.77292392784518     
   1.73281494868787        2.35906545729911        4.07481104466174     
   1.66536721731569        7.94134082912436        5.75982725567223     
  3.908763602079342E-002   2.27023558652428        6.30711540336411     
   6.37511790560438        1.94867633412318        4.03266104805521     
   6.33080985385619       0.302857989658920        6.37328000018564     
   3.93261713215600        1.79900143054814        5.65616967142595     
   2.32526191846595        5.85315311678289        4.05448415876364     
   2.36056891468088        4.15290472680996        6.36036962370947     
   7.89043061811298        5.91099805922599        5.65035110919720     
   5.67820572539143        6.62393390148586        4.07444507896756     
   5.61925692780287        4.11214731359374        5.69410526322771     
   4.08450303073044        6.48427927820748        6.46247575896258     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.638801443085     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.195995571323040      -6.533023906828324E-002  0.372291079564148     
 -0.166473598549216      -0.150249211913210       0.179723621150916     
 -0.479273529608840      -0.343516688123314       4.317064728245092E-002
  9.026399642920661E-002  0.314661132143340      -0.257115210378181     
  0.199299023555420      -0.170682676643081       0.625039622002383     
 -0.185327099855438       0.210920898813107      -0.423889022641250     
 -9.183129930899014E-002  6.017626409384742E-002 -0.115852576708605     
 -0.153029553024707      -0.122925964240961       0.198750414555831     
  0.692071222246544      -4.269118373396043E-002  0.546943100033947     
 -0.238530720092105       0.203693005040385       8.694515103245079E-002
  0.149052538849274       3.360708129161580E-002 -8.243350042785400E-003
 -0.392049593502025      -0.469855518068679      -0.219179207230854     
  0.139245534408601       0.433033228152448      -0.271998886357826     
 -0.189069318547114       5.061375005521884E-002  0.528156699972548     
  0.357206766072871      -0.203835898167105      -0.265609392802073     
  0.625280049759131      -0.132753835724982      -0.163438276552542     
  0.106563430771625      -0.232031249177210       0.151494985691939     
  1.530120427067768E-002 -0.123604668088702       8.235546029147627E-002
 -0.366548176636214       0.413042408231798      -9.648717817450027E-002
 -8.859701260737102E-002  0.325365980919779      -0.500840387895189     
  0.287472762167454      -0.211643127497783       8.647922442278919E-003
 -0.386259975473578      -0.123830912849361      -0.228040738288523     
 -0.299825643285985       0.201916715184427       3.423833909301059E-002
  0.220347205612178       6.666469041060456E-003  0.189826583135745     
 -0.108380734512928       0.161671284386778      -0.157107955447470     
  0.360401395513182       7.042745837127513E-002 -0.189799623433556     
  0.279196283423973      -0.100257305898130      -0.324836989827195     
 -0.494749001690901       0.395128584642569      -9.461119366249544E-002
  8.390513755499297E-002  0.141933026991645      -0.242036803668812     
 -0.222763860907387      -0.486383858641320      -5.523774232137458E-002
  0.332432072667879       7.057016171901934E-002  9.189172643467886E-002
  0.288297593512994      -0.258327149884719      -1.041977067808612E-002
 -1.969954062447886E-003  0.207068185138039      -0.296597590104928     
 -0.317310662107376      -0.101215465060040       0.193287432801618     
  0.243994635681932      -0.139468937185040       0.177577940124170     
 -0.273700328768197       0.190807588652380      -0.244278413208504     
 -0.323875042035599       0.361496446641412       0.527889062040246     
  0.345569006076250      -8.410112369388503E-002  0.556898910302606     
  7.007241055093692E-004 -0.287428814900248      -2.445779946017326E-002
  0.162159264603463      -3.245917492415549E-003 -0.408447058303479     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.92560160586202        1.41939444255085       -22.5208422854266     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.92915043635878       -3.78046981645404       -1.47038378756506     
**************************************************
     Configuration num.    100
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.009110823942207E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01666683111228       0.404653043221967       5.519282450290330E-002
  3.476386788260511E-002   7.98486252246132       8.084910601082866E-002
 -2.738032218062554E-002 -2.992699899377801E-002   7.87346151323320     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.180833091898299       0.275046958627782       1.415058422956400E-002
   4.31118316675188       0.362753783588354       0.110547663048564     
  0.344741019714171        4.14926814993308       8.382034706982051E-002
   7.85291881363505        7.94867149022831        4.12059228577383     
   4.16252279644487        4.37839241549206        7.92244183988872     
   3.74357441737656        7.95421116684576        4.13863463490759     
   7.75084766368644        4.08466187529736        4.08639340652077     
   3.82326736479943        3.88291568297788        3.98218729792292     
   1.98231659376726        2.02643433761137        2.02142967727450     
   6.02774268784990        2.21263496391760        2.09444090460520     
   2.01401066861807        6.03978809836512        2.07579021256731     
   6.03817418335912        6.23278281471960        2.12126713561758     
   1.99134063147953        2.00419045005389        5.98123683828125     
   5.99192279725601        2.20555154514520        5.96991557131245     
   1.96389556689071        6.04421497080875        6.03725012774411     
   5.95397609905886        6.20206049607636        6.06740932911688     
   2.23914046081379        1.71666938371130        7.89528356709671     
   1.71710415185489        7.91849886771322        2.36729666722013     
  0.120502025923113        2.19924122222717        1.68551829883560     
   5.63025608290969        2.44871219909928       0.197412027129129     
   6.30457863244011       0.347953884171027        1.72147939096827     
   3.89386251654085        1.81494026741290        2.42802708937885     
   1.64624991347068        6.26865433509917       0.125624673016604     
   2.25112896222188        4.15836368690798        1.73329452832173     
   7.90086114013882        5.96748100143437        2.50974013843232     
   6.25385687929306        5.80036574092913       0.156315113571191     
   5.67814311453086        4.08627073565757        2.51746808409706     
   4.19294911552632        6.37295871051755        1.78045497976828     
   1.74570898667486        2.36665791781379        4.08839378511505     
   1.66319556864576        7.96035833593711        5.73864565420146     
  4.272043904720434E-002   2.27512320218891        6.27796002814924     
   6.38330071793211        1.94146305170823        4.02766508252199     
   6.32947676096160       0.320016909280066        6.36194657947268     
   3.95196622366485        1.79759401708116        5.66291076712430     
   2.32194766078366        5.85104484242434        4.02558687829027     
   2.35476323394620        4.12712366813909        6.34608687909608     
   7.87809654501009        5.90053231302551        5.67658673942092     
   5.69979900249205        6.61748693956099        4.05439821626256     
   5.59820791727913        4.11508523228566        5.69921965328660     
   4.09728065788821        6.48821528923554        6.45091155102887     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.596944341043     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.138304281493398      -9.348284317225368E-002  0.376861447865349     
 -0.216710561104233      -0.111723154559636       0.271317834360928     
 -0.532621869279612      -0.327535834024524       8.835660326639802E-003
  4.039372027997624E-002  0.304470860188401      -0.318768325739997     
  8.956061251640196E-002 -0.207650525136433       0.642939526248169     
 -1.194215304864477E-002  0.160479246788323      -0.510210597959590     
 -8.827915103895492E-002  5.565552817528785E-002 -0.117849472812826     
 -0.138855464649427      -5.591182262089354E-002  0.219458174396117     
  0.533549894450626      -8.435332606132444E-002  0.473148713106649     
 -0.232369346840821       0.263138150493090       0.205339187370256     
  5.940267434373379E-002  0.172754542385036      -5.087286929883403E-002
 -0.186078418257054      -0.464084224078967      -0.153943905257173     
  0.132418038572548       0.513497841588640      -0.125223563302271     
 -0.202215540935752       0.198739913871989       0.516042761989824     
  0.369795355751852      -0.355468308224035      -0.204848799759787     
  0.654041881095042      -0.119757001852948      -0.182253326280671     
  0.125861067013522      -0.220960772316173       8.736527384129128E-002
 -0.133229629836904       4.441819785807371E-002  0.186850045207192     
 -0.268338429400507       0.365957124916190      -2.394372680343231E-002
 -2.531566473378167E-002  0.228501438320272      -0.661509514475086     
  0.340159391837020      -0.194124453723098      -9.317536241404754E-002
 -0.296355378359625      -9.444098078083669E-002 -0.171876194035683     
 -0.226728799872375       0.167194934231845      -0.139517480153758     
  0.411792538055666      -0.270298244741763       7.429557104045503E-002
  0.102440993303499       0.123692594086489      -0.161807288714058     
  0.443752602735404       5.137673947599818E-002 -0.312338126067808     
  0.264106627578248      -0.127897987624644      -0.272322359467002     
 -0.807199256341497       0.399838358096219      -0.190489983282429     
  5.569127289283983E-002  0.117418298498867      -0.413930043723231     
 -0.156020089647928      -0.663871473646051       8.648426360017514E-005
  0.198037270552703       4.958082148391555E-002  0.214775434286191     
  0.260329104869493      -0.163734192940898      -4.602829929688182E-002
  5.252113019907930E-002  7.000065779851358E-002 -0.234460636565876     
 -0.430782191831934      -0.158857760114188       0.128607325681461     
  0.220745395998273      -0.119674969033613       0.467537894099064     
 -0.240432894112164       0.456083707725189      -0.194706386115133     
 -0.195238638710809       0.419459573625625       0.390901831375048     
  0.137369345522854       1.450531667021939E-002  0.818665991091144     
  9.401751168347777E-002 -0.336545553303251      -6.332794576125744E-002
 -4.907229009078515E-002  1.241953456596961E-003 -0.444699878531713     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.49731932975089        4.33302612608712       -18.0816126244142     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.99031174690631       -2.93126087103649       -2.48102318060637     
**************************************************
     Configuration num.    101
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.030676173522266E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01674068658391       0.409859505220124       5.871420652131602E-002
  3.477386437686796E-002   7.98355500672448       7.630259048283858E-002
 -2.734317110214245E-002 -2.988639244864124E-002   7.86277838157777     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.176150147679529       0.282341765361116       1.854105818927197E-002
   4.31420883219628       0.362531090427957       0.108145281300308     
  0.343690281950991        4.14964712369872       8.573632486633050E-002
   7.85266377553264        7.94857410001843        4.10888281097289     
   4.16970778529216        4.38238062655893        7.91115410957908     
   3.73453683962458        7.95250030049997        4.13096610188737     
   7.74717970958220        4.08972046681983        4.08105523466048     
   3.82072806633306        3.87637466328291        3.97653929646961     
   1.98773119739092        2.02937625365860        2.02406749702888     
   6.02435768125533        2.21311151888688        2.09371597520646     
   2.01806054120569        6.03685941494655        2.07061105430283     
   6.02652635220800        6.23098307748570        2.11731821363030     
   1.99738361086832        2.00423108608816        5.96960130175039     
   5.99143163065596        2.20469373743509        5.96539981749791     
   1.95924067036036        6.04561430025147        6.02158494635543     
   5.95844257538624        6.20029649931839        6.05987477973459     
   2.23430140740563        1.71002969959758        7.88237578890291     
   1.74622069190214        7.91278288266263        2.35604706161130     
  0.110593327672299        2.20218720771302        1.67823486564436     
   5.61703011412781        2.46759739083197       0.208761546652005     
   6.29860465301750       0.347158447998436        1.72757299223047     
   3.88163653821552        1.81506384878184        2.41947502856559     
   1.63207139315672        6.27586804331335       0.133781031268748     
   2.22077475768815        4.16761779209329        1.74825175856976     
   7.87581862456180        5.98079864945406        2.51327116662851     
   6.24552727861912        5.80933016631032       0.166517036311362     
   5.67918651731799        4.08174669234914        2.50876017908169     
   4.19509239951444        6.37791491159613        1.78373052765895     
   1.75841503970037        2.37655559435339        4.09503962543295     
   1.65744777417027        7.97329790949389        5.71482422041681     
  4.841433793075448E-002   2.27936913488315        6.25335565955780     
   6.39488366073726        1.93303857250895        4.01950261403769     
   6.32968930186661       0.337597346901946        6.34792919426060     
   3.96669736660122        1.79093882304078        5.67062853159627     
   2.32013884463188        5.84667948189507        4.00289518712376     
   2.34572409645228        4.10742318990249        6.32655737084612     
   7.86065741007144        5.89713457039766        5.70646125140714     
   5.72253166339214        6.61052595356780        4.03915070010292     
   5.57770917600527        4.11377312300172        5.70103779331207     
   4.11017645783275        6.49073124292684        6.43454044994615     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.544582265546     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.365018210199075E-002 -0.133164083080671       0.357037522102701     
 -0.260567701729616      -8.966340727323820E-002  0.327985963288096     
 -0.571116187695771      -0.296955471030945      -1.597543017082350E-002
 -1.262830843845830E-002  0.298693620786799      -0.349201070900026     
 -2.013502822510092E-002 -0.210796187007227       0.618906509261900     
  0.147123057995185       7.272017133954194E-002 -0.565226588827700     
 -7.663034130799443E-002  7.028325414290533E-002 -0.106118986315496     
 -0.126045016047714       3.192217378354628E-002  0.243588310584187     
  0.272484087809238      -0.115452452207566       0.347437369367591     
 -0.194989481059021       0.235037960477720       0.236822152030094     
 -1.708296642146646E-002  0.315693109760819      -9.301496683858228E-002
 -2.720399756444720E-002 -0.414577846655808      -8.200707090627024E-002
  7.836733038184328E-002  0.538937373855124       5.034007111905376E-002
 -0.188255336821443       0.322528075850593       0.456246653956765     
  0.350239860776224      -0.428384901304250      -0.117700588587278     
  0.602290735225299      -9.126207394919815E-002 -0.168143759426673     
  0.129120518898673      -0.192986479891512       3.384931319038738E-002
 -0.268913002406928       0.205432623807127       0.263388132456546     
 -0.103813920323232       0.291477722188984       5.117539206167276E-002
  4.414018230105875E-002  9.392482321152271E-002 -0.730874577890021     
  0.343187307838643      -9.866197531726864E-002 -0.185131476996609     
 -0.129604888053112      -5.351876279206726E-002 -9.973582200666195E-002
 -0.137609981294488       9.563112120244062E-002 -0.273052001837900     
  0.561024857726125      -0.498110414795348      -4.275491687805406E-002
  0.363163997405491       4.394095270989488E-002 -0.157173642614523     
  0.449494786598317       2.364942625423749E-002 -0.422419130097714     
  0.193043484992618      -9.558471191903335E-002 -0.187989137254953     
 -0.990115791584343       0.353352135145106      -0.247998129294915     
  3.301736243424829E-002  8.161868808365008E-002 -0.540833539477971     
 -7.202742476160223E-002 -0.732856013721237       4.539907249244198E-002
  7.364374515648613E-002  3.957932183409432E-002  0.288287712349748     
  0.194115914085957      -4.016837180817396E-002 -3.122897343277964E-002
  9.573177018464241E-002 -6.825198490536410E-002 -0.146509061039569     
 -0.519026947781568      -0.177775751503890       3.766889529569450E-002
  0.195813776051597      -0.107319670834216       0.671427285641283     
 -0.169016092303102       0.598630001462021      -0.113635377205053     
  1.452324319073411E-002  0.393647844836012       0.191533989949086     
 -8.969143321754862E-002  8.546397336222863E-002  0.993782486434176     
  0.181038282148182      -0.348388155380645      -0.105077694135654     
 -0.251630287807488       1.306419791079524E-002 -0.438211995531348     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.34171981964752        7.91203452883486       -13.7742302529678     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.30331304380443       -2.18236088101642       -3.46091673619179     
**************************************************
     Configuration num.    102
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.030676173522266E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01770066251857       0.414414974335884       6.237800718625272E-002
  3.478566246841729E-002   7.98284476839014       7.199292683735091E-002
 -2.730649807651357E-002 -2.984630842063580E-002   7.85223271838379     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.171392693306040       0.289664446945455       2.317892154443241E-002
   4.31700449771722       0.362238534852046       0.106027749697612     
  0.341560587927019        4.15024247038911       8.758745732526929E-002
   7.85338999704787        7.94943140722126        4.09677351733034     
   4.17725655678567        4.38625618407310        7.90135790824632     
   3.72639539615861        7.95113733678006        4.12298982349926     
   7.74466051947050        4.09476114865303        4.07568317468396     
   3.81770444708185        3.86956547683835        3.97139796911925     
   1.99367066720384        2.03138144739158        2.02825856086177     
   6.02133103894170        2.21463514344482        2.09466257997385     
   2.02187328215696        6.03543273197456        2.06560580282127     
   6.01567095601914        6.22799127600754        2.11456896774376     
   2.00449895572229        2.00624566867818        5.95725599103922     
   5.99060676369234        2.20482447472367        5.96335405308922     
   1.95541412352094        6.04546056545680        6.00549111788197     
   5.96672316349249        6.19776099665888        6.05180815295901     
   2.23155775469846        1.70124896200527        7.86888207348729     
   1.77223265391297        7.91138571014325        2.34913483521190     
  9.788332257282341E-002   2.20979056744038        1.67210987048895     
   5.60590275295877        2.48785070168107       0.211047344307450     
   6.29757129172461       0.343793756836424        1.73130126241589     
   3.86971575080198        1.81397719152672        2.40970917586578     
   1.61588149852575        6.28482915063552       0.139353211394601     
   2.19940692933759        4.16925723345859        1.76236574131747     
   7.85440930818141        5.99479986331440        2.51433678444495     
   6.24729884364507        5.81950278244457       0.175930324054159     
   5.68487405352939        4.07444318070258        2.49757758863514     
   4.18513752610253        6.38714763513811        1.78248718948022     
   1.77068636065214        2.38619595015251        4.09227981135007     
   1.65119301036344        7.97881191192547        5.69224406769172     
  5.426345855785759E-002   2.28573419584018        6.23349221823776     
   6.40963859198691        1.92392741114402        4.00888769471397     
   6.33073395023268       0.353432314032195        6.33355097947287     
   3.97644819350523        1.78168516422464        5.67945863967011     
   2.32098445685811        5.83912714096025        3.98967350984621     
   2.33325234393993        4.09518922087285        6.30548534175536     
   7.84310679801516        5.90020452782915        5.74007294842108     
   5.74499142360000        6.60369429809063        4.03187555304315     
   5.56073953923084        4.10783480185629        5.70123478217302     
   4.12204952887189        6.49501981128937        6.41434601071535     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.505476700200     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.596243655026467E-002 -0.180592034554466       0.305083933188723     
 -0.298122417222415      -8.309186590005825E-002  0.341722499846837     
 -0.590156237091974      -0.264914482378533      -2.948236251447955E-002
 -5.165544062915608E-002  0.302632825879389      -0.336342883788509     
 -0.123876649004598      -0.181457057065986       0.555779098486918     
  0.273881103024295      -2.699919364184173E-002 -0.571322691756725     
 -5.250172184931017E-002  8.088519397209283E-002 -8.201848328236185E-002
 -0.108092084086287       0.127194320042327       0.265588338805601     
 -2.757714079332954E-002 -0.129890923044499       0.178702023947809     
 -0.136566292564049       0.130226264661372       0.163577678044557     
 -6.892244040790546E-002  0.398332001636434      -0.123075852651671     
  3.350406202624587E-002 -0.323836483031644      -3.413612242427427E-002
 -1.788676779297091E-002  0.512021832078904       0.218114954955003     
 -0.150225188436571       0.398042847726657       0.368905046810380     
  0.325349194734962      -0.446076243082344      -7.986757627879922E-003
  0.436294203630772      -2.514357618765033E-002 -0.112982245795573     
  0.118216210992333      -0.150224817096035       1.408556233317121E-002
 -0.389602525169552       0.292854390947600       0.318780782288502     
  9.537793468943044E-002  0.203620673705600       0.118841709242076     
  0.114001758297619      -5.874494988093847E-002 -0.700051316377327     
  0.303915618852775       3.810610571084819E-002 -0.244864818886949     
  7.915180465546079E-002 -1.246014945557242E-002 -3.029858722927524E-002
 -4.071798583632284E-002  7.522694410148415E-003 -0.353009614234990     
  0.653212395677072      -0.586404551317050      -0.139078767105985     
  0.603300666631888      -5.473073948962051E-002 -0.137878487544971     
  0.353533731724655      -1.273188711144121E-002 -0.492716843111861     
  8.103981325117421E-002  6.333388201115384E-003 -8.403569451300122E-002
 -0.947914037065762       0.259821132706061      -0.248891362207855     
  4.155830610522895E-003  4.154116087486540E-002 -0.578482348976341     
 -3.580379994979969E-003 -0.712043360360883       6.062071564613664E-002
 -1.407786433667119E-002  2.011906392364691E-002  0.308761709733551     
  0.102664905303013       9.661129846562846E-002  4.467518753209514E-002
  0.137204928508290      -0.177942526430354      -5.307738501986701E-002
 -0.579665607087289      -0.167246578612139      -7.338426657488575E-002
  0.157014683012866      -8.309593961635502E-002  0.745449458265204     
 -6.614698928172803E-002  0.656568299787070      -2.689832012086008E-002
  0.291104183816903       0.301991060403881      -6.416641660137767E-002
 -0.293990475882523       0.116551791833427        1.04688724781811     
  0.246044941267619      -0.308160758240308      -0.151189161514057     
 -0.405334917658717       2.166885859658903E-003 -0.387101208931427     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.3849196971972        11.3118689073431       -10.5974086920386     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.62213879187680       -1.62730639678182       -4.58532270036668     
**************************************************
     Configuration num.    103
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.030676173522266E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01935900423593       0.417782874866010       6.626050206856889E-002
  3.479986423684721E-002   7.98309219003961       6.820315261313015E-002
 -2.727287166062452E-002 -2.980955437121798E-002   7.84256313562298     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.166991687715358       0.297049326297739       2.857967504646619E-002
   4.31959973180047       0.361481006712789       0.104376478658267     
  0.338819630911106        4.15137684700825       8.988837289620287E-002
   7.85462559763114        7.95056093715789        4.08542774037272     
   4.18504891131266        4.38957094646935        7.89364795606164     
   3.71982778084736        7.94997777298424        4.11501733773518     
   7.74331540897794        4.09913536462144        4.07164652237442     
   3.81472831394522        3.86294139878079        3.96789201679565     
   1.99966786458387        2.03234472182812        2.03273746406486     
   6.01894855855898        2.21590418203219        2.09664175507248     
   2.02595596503237        6.03590129716080        2.06068500288119     
   6.00494776247280        6.22410542502846        2.11398669480463     
   2.01200500105247        2.00987097403478        5.94599492375583     
   5.98931291024429        2.20587041747970        5.96372689217867     
   1.95265503454714        6.04405487986002        5.99042301041062     
   5.97755361629759        6.19443060445484        6.04383359840515     
   2.23036618438834        1.69027164114703        7.85703148997070     
   1.79314070871691        7.91418630525754        2.34752974532772     
  8.638856832268847E-002   2.22126430183213        1.66939511764567     
   5.59837721311609        2.50673048395036       0.206431805720516     
   6.30034680528095       0.339884035101452        1.73317168121325     
   3.86050138814858        1.81284851055888        2.40082271303535     
   1.59976797221181        6.29428193278815       0.141816230423274     
   2.18796065937635        4.16181908413582        1.77559483927182     
   7.84066937644837        6.00687715874393        2.51387691819328     
   6.25463685064571        5.82697549515501       0.186163399410155     
   5.69191864023003        4.06659955547164        2.48552749173302     
   4.16470007924469        6.39828265712505        1.77609081341917     
   1.78055605274489        2.39505727862955        4.08046255846554     
   1.64526760162823        7.97559607274221        5.67052484319252     
  5.784663764278350E-002   2.29269723285394        6.22042725444485     
   6.42524591418289        1.91524682119549        3.99693239037840     
   6.33608373671392       0.365669545904589        6.32041219221539     
   3.97962031481045        1.76803555049582        5.68782778707621     
   2.32386226244527        5.82848448172602        3.98624791563699     
   2.31872714870786        4.09239970683299        6.28481526981847     
   7.83114029117265        5.90790688717578        5.77321850215910     
   5.76500003870887        6.59853751455234        4.03362896039951     
   5.54741691944659        4.09660137975222        5.70053128327256     
   4.12927789559817        6.50023196008043        6.39255414255597     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.489094631455     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.427208128910295E-003 -0.225513919937975       0.218159594927031     
 -0.334622693564435      -7.759524537713146E-002  0.312026914198900     
 -0.586773293427668      -0.246297866730989      -2.854347605122944E-002
 -6.490813470047008E-002  0.331301985760444      -0.281186638579703     
 -0.221937936412068      -0.146255591015483       0.479915832312758     
  0.347965535530355      -0.109109352627763      -0.527446683381642     
 -5.476208037123065E-003  6.050733737702952E-002 -6.767863336253724E-002
 -0.109741501667109       0.204257672046219       0.270227386474143     
 -0.296246221303414      -0.121261886411415       1.443908818213355E-002
 -7.882437334280898E-002  1.263735026729764E-002  3.598455988605735E-002
 -0.105441176787425       0.375687766124585      -0.120248876558019     
  5.094243461335335E-002 -0.222626899262743       1.623220444309840E-003
 -0.155653427899674       0.435652600735012       0.335688155634380     
 -8.427225188093315E-002  0.395220771231470       0.270005896720721     
  0.303043887473295      -0.422071047352658       0.107883833304984     
  0.165858116107984       7.764321169722835E-002 -1.447446896234177E-002
  0.105923448095263      -9.905948688446202E-002  2.980206930451748E-002
 -0.488633157314846       0.290031055480117       0.340568076637112     
  0.268584737382877       0.109876522579250       0.158064465354320     
  0.176218484384152      -0.213060841110284      -0.601171722596934     
  0.239065282848309       0.158267934919603      -0.274648717669367     
  0.286350885814289       1.005919893540750E-002  2.312327719440080E-002
  5.308330562861385E-002 -7.722225649847576E-002 -0.406081411027801     
  0.696496610227048      -0.482222098801863      -0.224528181520530     
  0.737140621895802      -0.143437802917641      -0.124648325007761     
  0.201403984359490      -3.660975012343132E-002 -0.549437657345943     
 -3.787141099769070E-002  0.143339504746257       2.376566382402807E-002
 -0.700685721753407       0.145325227221468      -0.190345337938758     
 -2.971220792802287E-002 -2.297537938445850E-003 -0.515985063267316     
  4.094118248902808E-002 -0.680453138876623       6.720801002157653E-002
 -3.888777990965816E-002  1.794914435016368E-003  0.288568490600763     
 -1.056008273809857E-004  0.228698449574931       0.163369036335785     
  0.147555987414044      -0.245618313156307       3.570949304041519E-002
 -0.599000537978690      -0.121441725905632      -0.183183649951749     
  0.114129105200511      -4.243422383728841E-002  0.711683947205393     
  5.250758338890169E-002  0.696122062303003       6.227561699246167E-002
  0.558154539142663       0.177464213998527      -0.316799156816361     
 -0.450603152146118       0.101501718042605       0.971925751968714     
  0.291583966678161      -0.207590973775824      -0.193363172109029     
 -0.452241939875767      -2.841144734759028E-002 -0.309489875448736     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.2268123663265        14.4317120409761       -8.77728199456138     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.44425410205118       -1.19765848661496       -5.62827104907765     
**************************************************
     Configuration num.    104
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.030676173522266E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02112503661878       0.420956437664850       7.097857330261373E-002
  3.481514361501502E-002   7.98365015961104       6.449581784553363E-002
 -2.723749771842826E-002 -2.977089025596330E-002   7.83239103572531     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.162622608453724       0.303536648119454       3.467980460940188E-002
   4.32153300740067       0.360855250638672       0.103421522907730     
  0.335093920836272        4.15226379814355       9.205412254705395E-002
   7.85536769062958        7.95244738854963        4.07467182385517     
   4.19286702539744        4.39294299962534        7.88695479293108     
   3.71412153294720        7.94860137342874        4.10631490282887     
   7.74228313618735        4.10373548840843        4.06817882688615     
   3.81151372119701        3.85657375568442        3.96542783756759     
   2.00494632034374        2.03247386922725        2.03716575902560     
   6.01677740548985        2.21703014016741        2.09860338346229     
   2.02985072030460        6.03860395802619        2.05577383167044     
   5.99356360019383        6.22055781483805        2.11464870315140     
   2.01809374911855        2.01610737481057        5.93533266519968     
   5.98763625481953        2.20849452618542        5.96554935593273     
   1.95055522808169        6.04113879334320        5.97507838726804     
   5.98806484925009        6.19180544143628        6.03587355997298     
   2.23075457104077        1.67788934301840        7.84812870257806     
   1.80578735950109        7.92015174626335        2.35008663064675     
  7.998638086039193E-002   2.23511103761978        1.66920014476606     
   5.59639615117911        2.52215129893108       0.194636008502983     
   6.30747739836931       0.336660801755693        1.73213182884029     
   3.85771437832934        1.81266544104545        2.39311987313052     
   1.58560977856522        6.30208054107387       0.139106406933601     
   2.18819140391111        4.14914905745880        1.78563760035154     
   7.83781183940141        6.01574548719554        2.51006141270385     
   6.26471622292259        5.83385918333021       0.195111678223492     
   5.69879845291543        4.05989069327373        2.47456528524854     
   4.13626132330802        6.41198039348588        1.76592766217841     
   1.78699016706710        2.40312400668722        4.05921435418831     
   1.63980482540866        7.96284684016850        5.65033232496344     
  5.893321066092320E-002   2.30052819741820        6.21097399381618     
   6.43967555131016        1.90939036649794        3.98487566308811     
   6.34321393075329       0.373754581631919        6.30836932197085     
   3.97519687525250        1.75124714736544        5.69337034088467     
   2.32751679823022        5.81781473484248        3.99152188455522     
   2.30595099038451        4.10008235949803        6.26431878813955     
   7.82950745339249        5.91713182641004        5.80172637941942     
   5.77934131407440        6.59437419798628        4.04563332400188     
   5.53935927211520        4.08017021930817        5.69829284986698     
   4.12989822426747        6.50390701253519        6.37049743355717     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.509185682138     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.509966726106284E-002 -0.267410870723643       9.963785877604268E-002
 -0.367178320590573      -7.068718120292548E-002  0.239228309787952     
 -0.536098360037728      -0.220998810060640      -1.589367338352620E-002
 -4.120015751495681E-002  0.355315366055876      -0.185603728211234     
 -0.345668915668636      -0.110730923195743       0.390935450320129     
  0.381818681743449      -0.167833869903946      -0.435607861756037     
  5.548324995349532E-002  3.053014445513782E-002 -4.850855812751172E-002
 -0.116250703392444       0.261791035172433       0.264813735273664     
 -0.469873687468540      -9.518787167379292E-002 -0.138884260679659     
 -2.529152954879266E-002 -9.531869309640703E-002 -0.107628401013263     
 -0.150559163260998       0.258774911933889      -0.102960101417454     
  9.768086839963844E-002 -0.129937305319879       5.295068869779722E-002
 -0.301132415863781       0.311287285851876       0.399792930576124     
 -5.101521277998586E-003  0.293979580860721       0.171777844755731     
  0.272559197501322      -0.366714122284526       0.222239058669092     
 -8.899820631273395E-002  0.179809198125771       0.104079978452085     
  8.927187997871354E-002 -3.741433375929563E-002  6.384641001445694E-002
 -0.559565759522720       0.216787542119184       0.330750154167932     
  0.373635115214861       1.803599357582582E-002  0.173801523953861     
  0.224369992568807      -0.341926653385229      -0.444337153338591     
  0.150277366811401       0.245464227196313      -0.257818410799030     
  0.423383579788756       9.201610082650668E-003  5.642202467771692E-002
  0.135671001019738      -0.140530823344812      -0.409953760035581     
  0.704584308413379      -0.238753223341793      -0.299347564292195     
  0.694961132883605      -0.197097239699718      -0.110894594390473     
  1.314239112539704E-002 -5.176668919467182E-002 -0.571131756443374     
 -0.147569249852973       0.294369648718667       0.105041933672199     
 -0.313125079811197       2.032517970803758E-002 -8.639679768645554E-002
 -5.925881159269528E-002 -5.029556988874499E-002 -0.363615027631243     
  5.650631464448327E-002 -0.621081351152223       5.989856369954851E-002
  2.010378926409278E-003 -2.319860595681970E-002  0.243150455655787     
 -0.102387685059110       0.334340158212745       0.301690458233774     
  0.134444733716935      -0.258594210548493       0.111461342783172     
 -0.572378403458605      -4.573242073382946E-002 -0.276692024578524     
  7.948304388812440E-002 -5.799838992229944E-005  0.569895689779625     
  0.173182269301442       0.690273092718000       0.153158411568004     
  0.694873111411959       6.348155121213472E-002 -0.545113592098309     
 -0.535301399908759       5.257372243682012E-002  0.736451757990209     
  0.303584077630768      -3.739611530519440E-002 -0.233215670899497     
 -0.387246021247419      -6.764779993345200E-002 -0.216972857474043     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.7763962403035        17.2508655381120       -7.91599586062160     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.92092063433855      -0.983836027549706       -6.61085318701227     
**************************************************
     Configuration num.    105
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.030676173522266E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02412526941283       0.424481694146266       7.569322462168046E-002
  3.482652753832088E-002   7.98424233730073       6.195743574136463E-002
 -2.720517441332730E-002 -2.973556052123957E-002   7.82309617436097     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.158776837878501       0.309832398956418       4.101591422267228E-002
   4.32325343044732       0.360578273082222       0.102742285750872     
  0.330751036016039        4.15280745278183       9.458926622751521E-002
   7.85707491292803        7.95501115714215        4.06553190030195     
   4.20152052181323        4.39597711509608        7.88247705067904     
   3.70956096550590        7.94715435142813        4.09848552713654     
   7.74246128428469        4.10914043684507        4.06548953837539     
   3.80921432621692        3.85013332575886        3.96458675722180     
   2.00845301213788        2.03184781351550        2.04186277268149     
   6.01605716213989        2.21778780830413        2.09998057796678     
   2.03350432711324        6.04192261722906        2.05227388917768     
   5.98339353317199        6.21663143621659        2.11674194450605     
   2.02263668251621        2.02308347997177        5.92672594919399     
   5.98712998604815        2.21287262237589        5.96901504484768     
   1.94974246403773        6.03705174412305        5.96215629867950     
   5.99853090210222        6.19032669319587        6.02979537810829     
   2.23344113090398        1.66514480005903        7.84529668250606     
   1.81028356747772        7.92963032067338        2.35785921780375     
  7.967870754368832E-002   2.25022921188934        1.67103889338649     
   5.60022342487289        2.53357641172037       0.179904334359603     
   6.31973480641353       0.336507742666489        1.72872858229218     
   3.86293617202346        1.81278985422927        2.38704933334959     
   1.57491627323503        6.30541784445896       0.130287517819683     
   2.19864163015595        4.13392127738724        1.79135063256418     
   7.84574406277665        6.02090930234821        2.50412348583533     
   6.27511445474939        5.83823272422997       0.203136735944298     
   5.70436926793159        4.05612805729207        2.46429790284446     
   4.10755722829138        6.42534653380024        1.75548532482736     
   1.79191256776930        2.41075157311780        4.03085103660333     
   1.63431478805116        7.94067474397246        5.63305640233513     
  5.820444354308155E-002   2.30807835311347        6.20491254799669     
   6.45358159815890        1.90798572848403        3.97434949725972     
   6.35165708507354       0.378881538426974        6.29969517395361     
   3.96467936448088        1.73473617275630        5.69569844436823     
   2.33190089344571        5.80770812573813        4.00445156339971     
   2.29841328056252        4.11739195878047        6.24843121751498     
   7.84066448351225        5.92638889754642        5.82286214811713     
   5.78503732974441        6.59085808080056        4.06543133578548     
   5.53527335966971        4.06306063807609        5.69494057444652     
   4.12590290546082        6.50749518262200        6.34901830028465     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.546342976901     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.116056344961701      -0.324269214594247      -2.945367158429340E-002
 -0.383907351645925      -7.047971644034581E-002  0.148499874722614     
 -0.438835196137664      -0.176024345335617      -5.213267269181110E-003
 -5.310098402429037E-003  0.358456972325841      -6.932440116011547E-002
 -0.483060392506550      -7.551234655479663E-002  0.301682058750722     
  0.379865064588051      -0.220859652812920      -0.325463254785061     
  0.114109985693610       1.939612712786578E-003 -2.816965452657979E-002
 -0.123175691386112       0.316893780687131       0.248856959230093     
 -0.504449347613313      -5.574478235116535E-002 -0.291476182710194     
  1.802273152954897E-002 -0.155179293625227      -0.223989713828160     
 -0.210299378447089       0.109832605098771      -8.712506976473236E-002
  0.211371427741922      -3.612918942382880E-002  0.117076503465745     
 -0.442038208204620       0.180489995400450       0.416122839200892     
  7.731653207780745E-002  0.117928679935811       6.663785103013876E-002
  0.243461428310282      -0.290724613761303       0.326506112722410     
 -0.262831663510975       0.266306319013273       0.222101870431278     
  6.099136931445755E-002  2.346943039926440E-002  7.093053324807448E-002
 -0.594910264627763       7.730858011187566E-002  0.289548564306300     
  0.400524349813122      -6.559807342722128E-002  0.177578356088415     
  0.253549236954324      -0.435194519584075      -0.285438502577951     
  4.987192327703085E-002  0.273900727860348      -0.206330579350544     
  0.456403995605081      -9.112548073931061E-003  6.756192446126832E-002
  0.195548409632414      -0.151391472274587      -0.315068682207433     
  0.688944332033648       6.099665109841813E-002 -0.354194234706249     
  0.522959936943529      -0.212838174823201      -8.074720106690761E-002
 -0.173871875037985      -4.796268366233828E-002 -0.576694534692154     
 -0.226421992068762       0.417731705054933       0.161282562279356     
  7.826660057661271E-002 -8.347095837606436E-002  2.286731995910213E-002
 -9.588098597335439E-002 -9.940190470170772E-002 -0.103653062327773     
  4.994702083113953E-002 -0.447825111150779       4.428585179671673E-002
  9.600301727382428E-002 -5.408653991101083E-002  0.180086518761520     
 -0.190713632879406       0.407250715715239       0.441118167561726     
  0.104635033206119      -0.227426072375656       0.165847480998604     
 -0.498281794051766       4.438984714067641E-002 -0.335823991132394     
  6.136579553847633E-002  2.936706562173579E-002  0.320263024094912     
  0.283234117130492       0.543700861459266       0.232043447041207     
  0.616068642889009      -2.621735380305898E-002 -0.713203753458580     
 -0.514287317066995      -1.127518647373799E-002  0.378699096794015     
  0.298140522453857       0.162125553459934      -0.261709533125337     
 -0.231441581344308      -0.108010948170320      -9.991195809006184E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.1918210691362        19.7976142060137       -7.63522263948043     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.20372755005028       -1.10933991925513       -7.43989982609489     
**************************************************
     Configuration num.    106
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.025941395598573E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02714002765930       0.427978167145785       8.041523485239291E-002
  3.483969214817086E-002   7.98528534446712       5.947623518290616E-002
 -2.717422207490638E-002 -2.970172926846664E-002   7.81419554698048     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.155577467181468       0.316021691923607       4.708008677664399E-002
   4.32477536406207       0.361262381594166       0.102481313725886     
  0.326056768017177        4.15369302925770       9.740197160103649E-002
   7.85873031952702        7.95757864521351        4.05686157041100     
   4.20952850108254        4.39900809609974        7.87888486571985     
   3.70611157307050        7.94620695199204        4.09016507927555     
   7.74290683251270        4.11498740730983        4.06330111816832     
   3.80764324389663        3.84425711462590        3.96451708322554     
   2.00983983035564        2.03068776008209        2.04544713666396     
   6.01572794226466        2.21732612231578        2.09955882279336     
   2.03613232931279        6.04492974659261        2.04900943520464     
   5.97474481265138        6.21212211293909        2.11972234188817     
   2.02595691113849        2.03038207082015        5.92013353932087     
   5.98652633349442        2.21777948419934        5.97226858896195     
   1.94874951829675        6.03167334962365        5.95094696276102     
   6.00725506070719        6.18982270426941        6.02457312126117     
   2.23701491268797        1.65254833470543        7.84736699063063     
   1.80654693345269        7.94077628875357        2.36849545182492     
  8.551385694869189E-002   2.26552373440381        1.67397760134490     
   5.60875241756234        2.53823444680054       0.164210249165987     
   6.33375102973141       0.340781580268937        1.72212486198628     
   3.87621843075219        1.81168985164175        2.38437760752831     
   1.56737038734796        6.30718279852107       0.117576235164207     
   2.21895898225518        4.11900403180782        1.79022913898559     
   7.86145131927935        6.02484253066716        2.49728044297979     
   6.28254900906690        5.84306755531822       0.207286223867667     
   5.70697740994950        4.05665483813866        2.45843911301904     
   4.08227017283790        6.43742973389031        1.74505773064389     
   1.79294918764430        2.41656983868141        4.00103255264511     
   1.62915961062838        7.91129179192093        5.61765962450425     
  5.684136078137111E-002   2.31341802188958        6.20023045063975     
   6.46664943916136        1.91213530503140        3.96675595363704     
   6.36029927009359       0.382084523146791        6.29544450596155     
   3.94948232980387        1.72053858326997        5.69198607066461     
   2.33561575831353        5.79845090088019        4.02114635876296     
   2.29594849651114        4.14126487829400        6.23738889093503     
   7.86166909350753        5.93590346122803        5.83409128911510     
   5.78272433355525        6.59080045128785        4.08895082654043     
   5.53587233189567        4.04821064901663        5.68647444683311     
   4.11812727979235        6.50870548361902        6.32801281357737     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.576437436750     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.187262098430455      -0.407613578784813      -0.172363182798453     
 -0.396365844223395      -0.101821530314960       4.754735727097454E-002
 -0.322772299491146      -0.108479904863860      -2.203114799532255E-002
  3.835195000071139E-002  0.366221622515118       7.515630088258360E-002
 -0.608773911186195      -4.826592997274667E-002  0.212150992472346     
  0.336272769733418      -0.280669839113610      -0.202452200525402     
  0.164473582128192      -3.136788974127749E-002  7.613524085695797E-004
 -0.138792968300230       0.371928624032244       0.227467442950142     
 -0.392701884089577      -1.825835375647056E-002 -0.413503336150414     
  4.894937323295222E-002 -0.127605529177866      -0.258418640612746     
 -0.265344890996536      -1.538165807486658E-002 -7.037271844745514E-002
  0.337186490410559       5.737470574785268E-002  0.162542115079031     
 -0.589295141418976       5.967954588636901E-002  0.407381154986125     
  0.179144077895785      -9.201146338805170E-002 -4.562918689618833E-002
  0.218340959152486      -0.185396303954903       0.417723152228685     
 -0.318569889028688       0.335727184528494       0.327331425556930     
  3.925045631146609E-002  8.461055228033179E-002  5.302119162701843E-002
 -0.589126756189102      -8.017655105612582E-002  0.222477833173139     
  0.351248480571177      -0.126297424996422       0.167539174122717     
  0.249573950175110      -0.449866976301196      -0.136722757626387     
 -4.357660488993464E-002  0.229129658594702      -0.117210161116716     
  0.360864571465203      -2.991352545882697E-002  4.752320078910564E-002
  0.228818772183782      -0.140492938705552      -0.151365811647941     
  0.641423741809746       0.332732338971025      -0.388252765897882     
  0.292843695708112      -0.212441142998608      -5.538384382930963E-002
 -0.310521917975178      -5.097248351108698E-002 -0.540812937187710     
 -0.254450756091470       0.473347993390186       0.153962552947599     
  0.400449372779583      -0.156623442106924       0.127315169747476     
 -0.117195381613305      -0.134146107422228       0.173646676482763     
  2.465663441060923E-002 -0.147529766951637       2.122046654513907E-002
  0.218076328237071      -7.186942806212794E-002  0.131687908409090     
 -0.259920950145735       0.425462564367707       0.539578883910145     
  5.245379844850556E-002 -0.174329890438595       0.186805029110466     
 -0.382292139121575       0.139296927431695      -0.340438592770804     
  6.738962075722503E-002  3.794018291977566E-002 -1.577014667289313E-002
  0.378157085558001       0.232985427453958       0.309851965583163     
  0.351727735695435      -9.694912797085045E-002 -0.817573493361794     
 -0.416281214295534      -6.698971514645974E-002 -5.066020910587484E-002
  0.276645903945916       0.352791262737486      -0.249227685543594     
 -3.686557331832006E-002 -0.125974732602004       3.700908142581052E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.1756415160073        22.9044647892968       -6.46687968897414     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.53536613141628       -1.56191987225548       -8.04667705625079     
**************************************************
     Configuration num.    107
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.025941395598573E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03088702175374       0.431495996239704       8.492346536992007E-002
  3.485609477056317E-002   7.98700142302514       5.691295651286722E-002
 -2.714279605489286E-002 -2.966738027640865E-002   7.80515870813562     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.153368903351148       0.320910468355411       5.273633180214488E-002
   4.32649167198060       0.362410571584117       0.102382329966656     
  0.320628237704485        4.15479186767437       9.970399282146980E-002
   7.86142288897548        7.96060280735238        4.04740940974004     
   4.21680009283065        4.40284970203126        7.87571602347315     
   3.70347209943130        7.94592181828378        4.08092326618648     
   7.74453377972159        4.12084312437886        4.06063590078445     
   3.80600016730935        3.83941427824817        3.96442592218199     
   2.01013881570815        2.02937895461026        2.04636894799468     
   6.01468001421789        2.21650429814490        2.09681016042059     
   2.03715706149902        6.04947668313902        2.04523276513086     
   5.96855678782932        6.20880427108025        2.12301915014291     
   2.02709593841224        2.03823088873843        5.91496125219146     
   5.98646966078465        2.22273898500109        5.97524695155768     
   1.94879150028404        6.02583762673094        5.94242164003979     
   6.01455629729013        6.19051758965950        6.02010682792576     
   2.26680041172825        1.67184430042794       4.494198122658947E-002
   1.79398812328063        7.95327725993197        2.38084622272687     
  9.462835601720727E-002   2.27847441413105        1.68015420349196     
   5.62199817774041        2.53520246613964       0.148276642492358     
   6.34929790224242       0.349008628696495        1.71362376834959     
   3.89544442247297        1.81059466696875        2.38341959654754     
   1.56294973530202        6.30843573327769       0.102884793635808     
   2.24855556989441        4.10711580930136        1.78181774242091     
   7.88187586275073        6.02499088215268        2.49103428696368     
   6.28524980926610        5.84794919850267       0.204906471852654     
   5.70784069785622        4.06338721191286        2.45519005668730     
   4.06633200449561        6.44750409462228        1.73647059781350     
   1.79005039127186        2.42118911420052        3.97324260137268     
   1.62473221935665        7.88096763866408        5.60297987077073     
  5.708214760631260E-002   2.31772334642158        6.19741288134343     
   6.47772175399707        1.92181333694165        3.96551088357613     
   6.37028667584896       0.383689414165568        6.29540281401253     
   3.92993215418707        1.70803561979902        5.68238895619933     
   2.33849530946902        5.79217677427396        4.03683269970689     
   2.30069577440872        4.16895537929093        6.23157781125968     
   7.88744550198943        5.94593875144151        5.83348175047602     
   5.77444020311024        6.59303553932193        4.10881037638969     
   5.54016378190419        4.04010002879192        5.67436870324588     
   4.11165210829980        6.50750909963619        6.30687628119588     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.587031140036     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.250944507367198      -0.485903136786405      -0.320706672362785     
 -0.393845300254029      -0.157822519007942      -6.180903103475804E-002
 -0.205527550643340      -2.686024779028326E-002 -5.130440858489770E-002
  6.409056720881580E-002  0.372895024539258       0.247407420203082     
 -0.701407693614309      -3.737633762537704E-002  0.125559090918925     
  0.276593105452052      -0.350327394877696      -7.468361361546201E-002
  0.181581898941566      -5.834034347702539E-002  4.155684097152058E-002
 -0.134956751410088       0.434767365360295       0.207565293726146     
 -0.215238230676001       2.800507728161709E-002 -0.489910335600697     
  8.996418864281730E-002 -1.818723836199469E-002 -0.186228876000020     
 -0.285928622440382      -0.142021422006007      -5.352217788402312E-002
  0.465368117475488       0.113524603825380       0.175049462557795     
 -0.728356082358340      -3.989312050362921E-002  0.376715145050699     
  0.286853127200696      -0.279993437118629      -0.188223964781011     
  0.194831782086656      -1.670354009532330E-002  0.462809378155887     
 -0.291639241122767       0.382352258639399       0.375230191454552     
  3.520292892970332E-002  0.131275202210536       3.589804008556551E-002
 -0.528486596117771      -0.225500407550963       0.124815806597132     
  0.259820682391667      -0.150132850792870       0.127797242606826     
  0.202759211715917      -0.382219154820058      -2.582653301708669E-005
 -0.128572580041456       0.131516337121183      -5.275163409471775E-003
  0.185652621640694      -5.865690670345210E-002  5.470462534471133E-003
  0.238349513661000      -0.115831688791900       7.422208722876808E-002
  0.551073435058263       0.538926735104209      -0.394201445282032     
  6.740822942116584E-002 -0.183001779463189      -5.459140036107761E-002
 -0.366230471653204      -5.546821721913554E-002 -0.428328549053798     
 -0.247412456426920       0.428116451097075       9.211035560246875E-002
  0.570811380294743      -0.177267510413764       0.204631674525054     
 -0.108651353218500      -0.148192865288722       0.425238405795316     
 -1.254556641176459E-002  0.238507220896287      -1.852160799063177E-003
  0.338336257186618      -7.111286233008456E-002  9.922349616832521E-002
 -0.314762622271241       0.394195596357001       0.557407398301353     
 -2.052818773533393E-002 -0.110765810792414       0.174124675444294     
 -0.227490454913101       0.234815734829955      -0.296390692362758     
  9.658665252948342E-002  1.544753491349853E-002 -0.389370195543401     
  0.445944808051226      -0.240008205550588       0.377794562697915     
  2.311617326146804E-002 -0.163097844143581      -0.847351913325151     
 -0.272949191086439      -9.215690543517270E-002 -0.456375627107587     
  0.246445222578715       0.461767405419059      -0.202417502748299     
  0.113768072552851      -0.105567091067730       0.188078898849540     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.59100770935418        25.7876901050847       -4.42623717149733     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.06178722582369       -2.08474397675089       -8.52920244360165     
**************************************************
     Configuration num.    108
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.025941395598573E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03579619147955       0.434377280868923       8.910793847389741E-002
  3.487361467893167E-002   7.98920891102387       5.465000573347755E-002
 -2.711101212358287E-002 -2.963264008328719E-002   7.79601894863083     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.151751022514496       0.325068933344286       5.798516493014379E-002
   4.32822653570359       0.363021510660137       0.102250551548548     
  0.314762051350421        4.15615902961964       0.102001328238985     
   7.86579661681994        7.96354888117074        4.03801016327851     
   4.25079590870638        4.43649352863971       7.676610055580202E-002
   3.70205297795895        7.94551535747596        4.07189772681085     
   7.74738028010278        4.12599887147870        4.05756893223586     
   3.80470092543262        3.83576583051600        3.96518845729763     
   2.00913329570456        2.02824192999476        2.04406987312410     
   6.01379705047950        2.21542544966577        2.09231156016737     
   2.03680713772871        6.05452926580050        2.04176690540246     
   5.96467632438800        6.20559182324427        2.12813089359628     
   2.02592630720557        2.04592780702633        5.91022100709831     
   5.98766650130785        2.22700364291983        5.97601113382951     
   1.94949715233847        6.02024245512412        5.93702060039698     
   6.02126259539957        6.19202045928106        6.01687714404722     
   2.26945910629557        1.66406663188082       5.854728401865051E-002
   1.77355042527868        7.96383878219740        2.39550995527141     
  0.105607939507780        2.28921979677334        1.68934517409594     
   5.63901417298332        2.52544365277075       0.135004578734037     
   6.36422590032509       0.361736632609328        1.70399019792769     
   3.91862592990517        1.80884599193631        2.38353507443560     
   1.56118182611319        6.30973879502481       8.680290955859557E-002
   2.28591847879261        4.10270310278966        1.76672935703002     
   7.90354340137374        6.02178156652079        2.48530852405484     
   6.28249528921920        5.85216911546824       0.196282427244904     
   5.70652195262043        4.07556203461124        2.45408853543024     
   4.06020443986630        6.45460160938508        1.73002319448896     
   1.78460933415081        2.42443038884976        3.95091233715250     
   1.62137257902364        7.85421544775747        5.59044958516885     
  6.138162426244925E-002   2.32252466390348        6.19673550288455     
   6.48615055432495        1.93718776678405        3.97110467187014     
   6.38244490199873       0.384345332488711        6.29955301184256     
   3.90875692739401        1.69779380444771        5.66853052366604     
   2.34191259429061        5.78808130049705        4.04782634938858     
   2.31395690860823        4.19318251681874        6.23220521092365     
   7.91271918969142        5.95307997727927        5.82235830698937     
   5.76367679399454        6.59626961738813        4.12182652754298     
   5.54902423115672        4.03934855392322        5.65937272742665     
   4.10703810277011        6.50607579165222        6.28912947084046     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.583071141366     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.302698438849218      -0.549617190101574      -0.460737130431787     
 -0.371283233500372      -0.217910306200989      -0.156502559309447     
 -0.104085388693862       6.159493371761453E-002 -9.234105555960825E-002
  5.936724504927716E-002  0.388518950263802       0.427028413967907     
 -0.755531474359022      -4.726416373917256E-002  5.240714311240856E-002
  0.210467192284667      -0.409292934723138       3.578968161862670E-002
  0.166712411729332      -7.925934837679688E-002  9.305240202162021E-002
 -0.107391698239943       0.487047137271351       0.181588347811145     
  1.450931595266649E-002  8.422156479234433E-002 -0.486706317915571     
  0.120384366672446       0.165240224778271      -3.740400090430639E-002
 -0.262273847388995      -0.249671715446430      -5.242042604041532E-002
  0.563942941520614       0.144774539660123       0.130260042736407     
 -0.826475979015124      -0.116979310061929       0.361100274080295     
  0.384162448194409      -0.404462611134463      -0.323203981934250     
  0.189167490749280       0.164769150628020       0.440530310329825     
 -0.252785806755699       0.413302395033288       0.345160113568116     
  3.474051293060820E-002  0.160491580684504       8.978975882111628E-004
 -0.418282466428286      -0.341807915007451       8.581470703925433E-004
  0.139340557214280      -0.137119394803156       5.877200471185218E-002
  0.128408162344030      -0.244866550790095       0.101914004358246     
 -0.187314829838666      -2.616848472181686E-002  0.124982529732883     
 -4.373958928282249E-002 -8.998548313778562E-002 -4.180597863648371E-002
  0.219118914946101      -8.309026731829162E-002  0.344599100105178     
  0.408540335670452       0.640698667706814      -0.357944211902455     
 -0.121818205446639      -0.132122204532980      -7.570537170565154E-002
 -0.328413135557444      -5.916254030510320E-002 -0.233531552882646     
 -0.203755901732455       0.298389943021547      -5.867415301642136E-003
  0.606806448381082      -0.145262752936678       0.265465648135931     
 -7.547981255235524E-002 -0.141922308130841       0.588178650472168     
 -6.117088876835953E-002  0.631095797940920      -2.768421365786361E-002
  0.423745759650214      -6.238296564041630E-002  8.069062941697992E-002
 -0.341772837205243       0.302422232401382       0.501365260155359     
 -0.102832943674724      -5.319330402304908E-002  0.117501617392754     
 -5.357422905795735E-002  0.317969201785192      -0.218747048420699     
  0.126283992438784      -2.676166891272450E-002 -0.707621852618684     
  0.466184659948577      -0.734071749371103       0.413716763719278     
 -0.263470004249312      -0.218760149562025      -0.811006937278584     
 -0.118507035995537      -8.549844674236036E-002 -0.769277394637727     
  0.212478212970896       0.470494546388414      -0.125078543151162     
  0.220242550418624      -6.510459992990754E-002  0.310909088569265     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.91557953147955        28.2691045914353       -1.85178301156094     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.61157473031777       -2.53378143376517       -8.85398330093552     
**************************************************
     Configuration num.    109
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.025941395598573E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04120107471360       0.436771266513262       9.309855079018362E-002
  3.489663776014319E-002   7.99266680665844       5.238259679790828E-002
 -2.707901254730031E-002 -2.959766418779659E-002   7.78681717844658     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.150750734895222       0.328488740485673       6.279105332718672E-002
   4.32917059183975       0.363455230252992       0.101714832759900     
  0.308621156936161        4.15875524594004       0.104037554601542     
   7.87107409863327        7.96832416387325        4.02863283443246     
   4.25646110657840        4.44103572913721       8.328629181337811E-002
   3.70142704832836        7.94550205005972        4.06271094633359     
   7.75077940715071        4.13107253916857        4.05496042802619     
   3.80314283237362        3.83423289142984        3.96601805416802     
   2.00859411849392        2.02763205533257        2.03896371427193     
   6.01341947148681        2.21546461908262        2.08612920264269     
   2.03450073794868        6.05935241940614        2.03913997499583     
   5.96426667216023        6.20363286006860        2.13316125696703     
   2.02232539480215        2.05353508107765        5.90604697571991     
   5.99056881646688        2.22976176176117        5.97349474828567     
   1.95063521157482        6.01614314405365        5.93410680043571     
   6.02729849655610        6.19532104163568        6.01574208340297     
   2.27286088540808        1.65769363539141       7.316963332270829E-002
   1.74768680732712        7.97072483587216        2.41088285606147     
  0.116468122169483        2.29937450892648        1.69894194274459     
   5.65734798462731        2.51311207748119       0.125947122594138     
   6.37825377927834       0.374866557658090        1.69532691798422     
   3.94158288444941        1.80702857848082        2.38363163572248     
   1.56203263901533        6.31101613882636       7.355980518681351E-002
   2.33087825731518        4.10769713388693        1.74633445972861     
   7.92492141936298        6.01783303703857        2.47859803842747     
   6.27445713646927        5.85544064399995       0.183071009963932     
   5.70224979944670        4.09194472083398        2.45337603111141     
   4.06341580204834        6.46214122063396        1.72636785110615     
   1.77706646575928        2.42565276945467        3.93534552242919     
   1.61702243217281        7.83654425774045        5.57688109760168     
  7.293334502917469E-002   2.32550292233236        6.19713415943891     
   6.49143396861804        1.95803670288490        3.98294292532090     
   6.39676128600953       0.383969046060161        6.30720364230772     
   3.88819459977827        1.69042582909901        5.65121736089301     
   2.34680068083051        5.78539204389218        4.05054427337294     
   2.33684639884114        4.20795854375384        6.23931363236851     
   7.93736835201988        5.95850699843462        5.79919251188465     
   5.75110500020088        6.59824189719090        4.12365696453688     
   5.56126036605233        4.04396609147384        5.64272147086425     
   4.10531821540626        6.50609684048325        6.27642932141793     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.593459774544     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.337490122726258      -0.587189930323178      -0.572264896076199     
 -0.322225226604879      -0.269893364319603      -0.213691889969270     
 -1.867051945640299E-002  0.126948998502684      -0.132693290084308     
  1.886184485822611E-002  0.406531692281654       0.592598338392630     
 -0.768816532187913      -7.724596537916760E-002  5.482200262769035E-004
  0.151039546672679      -0.443341765158214       0.115392146857641     
  0.123488497046794      -9.685953914529709E-002  0.133609174995244     
 -4.381197961788582E-002  0.513759688207245       0.155404762147386     
  0.224739792866943       0.144613366728785      -0.397503093861425     
  0.138176917710308       0.370824909854294       0.157109557281810     
 -0.175908086170968      -0.325152395528978      -6.266032119448041E-002
  0.606106792626865       0.161479211711023       6.031731866007400E-002
 -0.838707451972987      -0.185589360046152       0.344366654061889     
  0.444705432445343      -0.441654849475878      -0.423483274107100     
  0.215042915275747       0.293616716082213       0.335221684824100     
 -0.213279338575816       0.436328338940389       0.172741497083025     
  3.077565268179114E-002  0.171255954738185      -4.569126919893741E-002
 -0.274077049344202      -0.420218437656369      -0.138885702677926     
  2.165318218365532E-002 -9.983308078513288E-002 -2.868429820286897E-002
  5.455887880675007E-002 -8.761071010990251E-002  0.146600572841041     
 -0.220148381374745      -0.176644660866499       0.250057937848444     
 -0.265557121327803      -0.125275502984581      -7.952971363445134E-002
  0.175430876987363      -4.334456907606487E-002  0.567558026809996     
  0.203867004806393       0.646976077415487      -0.273483553241114     
 -0.269688999276628      -8.715538408615442E-002 -0.107838250983637     
 -0.192997082462737      -5.847605031285785E-002  1.486489862065227E-003
 -0.128314267165898       0.117912073823844      -0.113759298314147     
  0.542809958050162      -7.800498893847495E-002  0.299790968704685     
 -2.320672442244817E-002 -0.112732632948989       0.631000564640131     
 -8.143918208557206E-002  0.881465406306811      -1.954860258860583E-002
  0.426103865516010      -2.657602285566543E-002  8.467400780504786E-002
 -0.339215770152815       0.159484891266230       0.384819123799968     
 -0.187335442997542      -1.582284804494008E-002  2.125164933922437E-002
  0.111337617705485       0.369851582490451      -0.123665356028298     
  0.137204789598740      -6.698698031800653E-002 -0.870295862352560     
  0.402684125417600       -1.03796252264333       0.385152125071511     
 -0.497565746463090      -0.261873440639536      -0.689788077185564     
  3.589971917660099E-002 -5.878709783584577E-002 -0.896450545076293     
  0.192298301571657       0.406858035165927      -3.111880054061120E-002
  0.272390913361421      -1.709516279561838E-002  0.377178790486040     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.33251964201088        29.2728671617395       0.471524887765491     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.93351215162755       -2.69747502113047       -8.93104153657246     
**************************************************
     Configuration num.    110
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.025941395598573E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04694603351538       0.438196901772620       9.677240304319967E-002
  3.492115236560396E-002   7.99677214737259       5.050525208939247E-002
 -2.704595147378129E-002 -2.956152806381750E-002   7.77731016503022     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.150656958580563       0.331159657174250       6.699275931862761E-002
   4.32961693179209       0.363060529576596       0.100695206678126     
  0.302199175190886        4.16230947092141       0.106238296659300     
   7.87674400974864        7.97344572910961        4.01971871692240     
   4.26121911077605        4.44531698605419       9.072042381252046E-002
   3.70107311812634        7.94493887928808        4.05322935771684     
   7.75479457299975        4.13555306453080        4.05206846304031     
   3.80171107859990        3.83324928148039        3.96582310185738     
   2.00971178861066        2.02776380888481        2.03202712812761     
   6.01416529103508        2.21677570684804        2.07928852584436     
   2.03085578618209        6.06349690386844        2.03697758955993     
   5.96697436284952        6.20235861651925        2.13753766561732     
   2.01496387399573        2.06130688283730        5.90375834575732     
   5.99544373274803        2.23027947478291        5.96867610768646     
   1.95218349869034        6.01310682143067        5.93209022173926     
   6.03171751176027        6.19944061385153        6.01544422114382     
   2.27590414314029        1.65267927940557       8.729726885945817E-002
   1.71664863009558        7.97209853144202        2.42441758872534     
  0.127080281298514        2.30939149451381        1.70754248922360     
   5.67599773084411        2.49971271104440       0.120728992391458     
   6.38822989788971       0.386245815023872        1.69096887622918     
   3.96211834486745        1.80193782933967        2.38352835643755     
   1.56441994299266        6.31171387028868       6.517995221325731E-002
   2.37983904561346        4.12160982831722        1.72180098357934     
   7.94388324215060        6.01249848953288        2.46900558563508     
   6.26443855994895        5.85738575993296       0.167166470189105     
   5.69609829228513        4.10740591620566        2.45097374455501     
   4.07352543342025        6.47144590964891        1.72707891661109     
   1.76790765847309        2.42410338750398        3.92917767607331     
   1.60898735410775        7.83224937523594        5.56290794528801     
  9.120117019199590E-002   2.32887075050241        6.19846584086501     
   6.49215447341232        1.98014140923686        4.00076299081625     
   6.41023120312071       0.384111807564003        6.31516060999302     
   3.86872438038267        1.68638889799071        5.63142701976248     
   2.35286331517738        5.78099151414344        4.04379335667376     
   2.36551377090715        4.20992339405118        6.25250000992897     
   7.95715298889810        5.96174138470722        5.76505618670668     
   5.73986463487043        6.59940447536802        4.11382650412658     
   5.57699775448962        4.05406566815282        5.62523414173192     
   4.10761334596364        6.50631162601729        6.26780490475937     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.632746918869     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.348022895152983      -0.596269728959006      -0.638262151105114     
 -0.256335724925191      -0.290537018506856      -0.235655620186389     
  4.470262024768381E-002  0.160536815020277      -0.169703132114795     
 -8.001576365006327E-002  0.432095034357962       0.729467696995891     
 -0.717860642734255      -0.133492407587519      -5.315758311448181E-002
  0.103451227131179      -0.433213552520686       0.165284174866317     
  6.474284347157599E-002 -0.119664483366853       0.167146021285644     
  4.442884628933954E-002  0.490708032281874       0.158832445958654     
  0.378597692783652       0.191298252623269      -0.225296221686317     
  0.144130911969140       0.527864979585762       0.359018755899009     
 -5.848103452344010E-002 -0.377133239334521      -8.047287869615481E-002
  0.605024680064505       0.179554598121767      -2.653596363525927E-002
 -0.707849640535530      -0.259192626245644       0.295069977771107     
  0.442667192937127      -0.362610992254513      -0.492738652625683     
  0.253316282067430       0.368091813841274       0.173783758101778     
 -0.172747251700444       0.448661348978730      -0.126988987508678     
  3.308318386329993E-002  0.156890528848335      -9.218065972422675E-002
 -9.047272520059821E-002 -0.471570210780448      -0.287524396987671     
 -9.317155262860984E-002 -5.515281784604394E-002 -0.119976226092035     
 -1.159831801797346E-002  6.735982117218202E-002  0.150475575896538     
 -0.210293249347503      -0.299815427293919       0.336643448998134     
 -0.465849331022011      -0.140317221987045      -0.114418356532102     
  0.123484240871782       2.428306114222311E-003  0.707035070635956     
 -5.216714265905034E-002  0.588722248541385      -0.125662055040329     
 -0.380981255291920      -5.404447503742056E-002 -0.138188829898807     
 -9.093787464137305E-004 -4.414930297429901E-002  0.260368172368727     
 -3.862185494294111E-002 -5.078430487079977E-002 -0.211067575117992     
  0.423170965527907       5.742771360553773E-003  0.298116385664770     
  4.442905276383267E-002 -5.928352678292558E-002  0.533705887567478     
 -4.244425739301582E-002  0.873220867835256       3.657261741593987E-002
  0.321696449972662       2.417736359041652E-002  0.116885368722794     
 -0.304485052850512      -5.598040262518812E-003  0.200825410226991     
 -0.253251133940030      -3.149642058001669E-002 -8.141881407951086E-002
  0.250390398954226       0.387349322341763      -1.597121151486595E-002
  0.115794282176689      -7.644601456549098E-002 -0.859774388569862     
  0.245312060380960       -1.04171123204497       0.271922395671445     
 -0.649908517770481      -0.282094271726303      -0.490083055935703     
  0.167689684414219      -2.748259282525111E-002 -0.832989005752568     
  0.175496466468481       0.276118488908518       6.945619932968336E-002
  0.269205059663200       3.774976813118058E-002  0.390855424140928     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.45811606846967        28.3274624100196        2.72913345538158     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.829063475353578       -2.37598624518251       -8.98381127080627     
**************************************************
     Configuration num.    111
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.051178935934247E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05509689978493       0.440128023385435       0.101522861519494     
  3.496244851483440E-002   8.00383544075421       4.752997689111885E-002
 -2.700321271548421E-002 -2.951481412201746E-002   7.76502024505087     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.151940946118023       0.333140566093579       7.121889880124296E-002
   4.33008435056783       0.361960317561376       9.955183798025967E-002
  0.293057877771787        4.16843990779533       0.108286289400935     
   7.88492286257498        7.98309914881265        4.00876452613868     
   4.26692857086958        4.45170725075236       0.100592873978970     
   3.70105425896342        7.94491081462203        4.04037205514432     
   7.76082356568472        4.14222432950911        4.04918273220590     
   3.80018825919964        3.83339526596576        3.96504718043342     
   2.01447288271594        2.02907275741758        2.02043078672121     
   6.01737712400658        2.22260148655957        2.07124478694262     
   2.02479120063127        6.06742630847318        2.03340863425207     
   5.97663411760078        6.20166412826932        2.14330644324585     
   2.00190432757628        2.07202494043164        5.90346491573017     
   6.00486665251112        2.22873224053244        5.95749056566430     
   1.95564221166643        6.01172422277970        5.93198000552594     
   6.03760894591402        6.20977745527534        6.01325529489618     
   2.28174678354967        1.64901546724958       0.104262933834859     
   1.67013054954841        7.96166089077360        2.43522910186558     
  0.134997766584464        2.32516365550854        1.71698365217943     
   5.69964099946484        2.48158288262120       0.116772278096240     
   6.39929861646895       0.396786395479607        1.69395805707948     
   3.97827186873124        1.78977585075379        2.38300045944881     
   1.56791312173319        6.31385539614196       6.365329423378464E-002
   2.44832503942731        4.15560847279246        1.68402180966827     
   7.96222065735830        6.00342436693381        2.45131328521282     
   6.25261360641173        5.85805213946450       0.145757602622021     
   5.68813154723931        4.12520834868843        2.44344725382451     
   4.09642343674130        6.48695660215461        1.73413118388998     
   1.75427383275208        2.42345872611030        3.93323490980750     
   1.59562833376682        7.84996027040125        5.54595610440522     
  0.123442919781875        2.33426776804051        6.20341268569005     
   6.48853719163204        2.00948899118572        4.03038905773084     
   6.42494633872790       0.383105176185960        6.32312580613906     
   3.84868583269991        1.68860293345109        5.60460069821382     
   2.36442294879284        5.77271419298126        4.01840727027207     
   2.40974182659110        4.19257490530189        6.28067001523132     
   7.97265085294788        5.96550813472766        5.70741686098658     
   5.73373543183634        6.60218243667688        4.08607117284779     
   5.60455671730613        4.07446237697218        5.60329249821442     
   4.11546875070661        6.51136480887241        6.26423785234782     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.691795486011     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.306256819983824      -0.561134419408899      -0.648960890215430     
 -0.146471974423429      -0.271249135631555      -0.210617965777856     
  9.052987442873411E-002  0.154166132280931      -0.190339344468560     
 -0.286186486722955       0.460619284276435       0.852473958529183     
 -0.502804241226433      -0.232686723151405      -0.124848162009888     
  6.521483970457055E-002 -0.370773699188273       0.198561018663275     
 -1.828735403522012E-002 -0.160262887246792       0.163832789805320     
  0.191759945334539       0.390093894070204       0.185271517398878     
  0.422235073102881       0.240899980893988       0.100752298510447     
  0.138105933260302       0.599892980439229       0.556393092380882     
  0.129636640016047      -0.419306843253504      -0.115581388910161     
  0.537637140997711       0.216620788766382      -0.199188337828551     
 -0.297980846649685      -0.372950119333410       0.187124826626554     
  0.344768293650860      -0.146734834380739      -0.453579953234242     
  0.315492830729443       0.378669362487037      -9.296140226014453E-002
 -0.158735150437958       0.428267817664741      -0.568860341456942     
  2.025826842366588E-002  0.101004240042943      -0.138952249147513     
  0.190675918798198      -0.441377213253108      -0.466461714173604     
 -0.137770639968889      -2.615011410026712E-002 -0.234110442265689     
 -7.540515386197263E-002  0.237953632959829       0.113365993568678     
 -0.160195882143302      -0.371112661716371       0.384681518302868     
 -0.627435752990416      -0.115205391800046      -0.145729162596376     
  6.047375491067734E-002  5.800742511046794E-002  0.707382941256113     
 -0.457281179853265       0.416496411901209       0.170308415035467     
 -0.462550485216624      -3.122768757233379E-002 -0.147346651222757     
  0.288477142898772       6.709426670847624E-003  0.566901873013489     
  5.822991858474760E-002 -0.235959651199881      -0.286258918348582     
  0.235700963914976       0.136182997714499       0.248282426090853     
  0.146806217663489       1.030588892269398E-002  0.226221803555973     
  9.050414558896254E-002  0.476647648246440       0.165635864378596     
 -1.000977468869979E-002  0.103345238072936       0.182239886725293     
 -0.225360895765695      -0.221650146317267      -0.114632403567176     
 -0.293797132770607      -8.437996913712784E-002 -0.207245547254515     
  0.372396886830849       0.348852321473111       0.103322315307855     
  3.048885888070791E-002 -2.639343258110353E-002 -0.549102157587219     
 -0.115436977074866      -0.589763494672742      -3.742138339348964E-002
 -0.667918500473688      -0.246883750838685      -0.141836009567500     
  0.248970961847202       2.218109569728376E-002 -0.514415568495741     
  0.137741122963346       5.431881829324146E-002  0.171489923668374     
  0.215953875493308       8.676493899871718E-002  0.298035582856131     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.9587232497758        24.8292277065694        5.88443923252799     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.35122943121446       -1.34134228429961       -9.16419684488230     
**************************************************
     Configuration num.    112
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.051178935934247E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06060748277883       0.441777602490322       0.105152561982803     
  3.499632714622519E-002   8.01019586763073       4.580664419783269E-002
 -2.697359793358932E-002 -2.948244483351787E-002   7.75650424425573     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.153203533310516       0.333745965690693       7.310805710437224E-002
   4.33000259810787       0.361463450558431       9.857299909488310E-002
  0.286890414481892        4.17399613962464       0.109929468795835     
   7.88959058088940        7.99270928314766        4.00335832135527     
   4.27047826190575        4.45627591841506       0.107511588569410     
   3.70143171830612        7.94595485581997        4.03189453023890     
   7.76493252344312        4.14808676673750        4.04824437419704     
   3.79940337429698        3.83500457875503        3.96514394374362     
   2.02033871351551        2.03141363627905        2.01236054172973     
   6.02015532818654        2.23012936715604        2.06904352257599     
   2.02217556643505        6.06945662991031        2.03070855071749     
   5.98785423454166        6.20320440437320        2.14740715212087     
   1.99108586572980        2.07893591931345        5.90462683248802     
   6.01294134774153        2.22622395754907        5.94796615965806     
   1.95907645190017        6.01262226285785        5.93253385118789     
   6.04103124619890        6.22011711156340        6.00875212738792     
   2.28744193036317        1.64734300484658       0.112995037157209     
   1.63870659938494        7.94809753895027        2.43529836930432     
  0.135585257115494        2.33602267952496        1.72090781723690     
   5.71608779231930        2.47367318795131       0.115974612904963     
   6.40552873257945       0.397251748449516        1.70246104512956     
   3.97867988320830        1.77910499985784        2.38068268066502     
   1.57116323536505        6.31858827643188       7.194343933747818E-002
   2.49002921876989        4.18825708434951        1.65841668666823     
   7.96794860911534        5.99678471166590        2.43403810643049     
   6.24921756194251        5.85989203730260       0.135717241954583     
   5.68365111077554        4.13233365604877        2.43463276271559     
   4.11466872162136        6.50330906824521        1.74242647948647     
   1.74629163316513        2.42299479810146        3.94140275093675     
   1.58599887416916        7.87304017111490        5.53750172373660     
  0.146059081054489        2.34005357156180        6.21080349564832     
   6.48353079120190        2.02584454000931        4.05085462405401     
   6.43071663241378       0.379905293233491        6.32487402403709     
   3.84191397246912        1.69707477123918        5.58814262220029     
   2.37366696865535        5.76627320792474        3.99477042212107     
   2.44094613022301        4.17045613675244        6.30379377790415     
   7.97349343052802        5.96794598814476        5.66493037105296     
   5.73531859676323        6.60654307977579        4.06159782749288     
   5.62573899585504        4.09144034607843        5.59142886574496     
   4.12205521956351        6.51908858335457        6.26894102980178     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.688627818301     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.233423535358360      -0.528386329914567      -0.591806144569388     
 -4.736353253577255E-002 -0.238862851198065      -0.145889646760422     
  9.076618269377176E-002  0.129612557790253      -0.170398168944085     
 -0.414609627991717       0.459923644086402       0.870351698941154     
 -0.263979820602985      -0.272669186487622      -0.165544964062619     
  5.608292774576237E-002 -0.292866065784772       0.203843525929476     
 -7.560507536420856E-002 -0.198851297226304       0.123787888081692     
  0.311591123587937       0.290197353407529       0.212885111384691     
  0.330635534858117       0.251064428392682       0.317540093034945     
  0.142563598528795       0.495714612969690       0.592713450826404     
  0.230047433364539      -0.402120393932962      -0.158662328670816     
  0.429817274221989       0.253376417006080      -0.385248966191803     
  0.159784562745065      -0.462362507873537       9.714170828316478E-002
  0.212661837495305       4.596578981380266E-002 -0.318025926222605     
  0.337835731443967       0.348660582548752      -0.206819367588885     
 -0.167360449148771       0.381574571278811      -0.766450048485522     
 -1.109755376615634E-002  6.238238063667235E-002 -0.152342257294324     
  0.370887609757166      -0.341257985825515      -0.530100721900114     
 -7.402239451951891E-002 -3.114489436526980E-002 -0.282370700806368     
 -0.104562419981877       0.290939295260161       8.682022407945938E-002
 -0.120434739213726      -0.293555684945707       0.376861118133170     
 -0.640349763757801      -6.302523001970417E-002 -0.146362388270938     
  2.730033207496394E-002  7.426413788416901E-002  0.539614513591619     
 -0.728231038004455       0.214080529991588       0.417316197419110     
 -0.457419691185944      -3.599624832917396E-002 -8.571077471871687E-002
  0.452114768372432       4.889694229667114E-002  0.678430631122333     
  9.270926344949844E-002 -0.293430417880726      -0.272660296071013     
  0.135342396754302       0.196650794887263       0.199460856953619     
  0.193136889640060       5.967657303896887E-002 -2.837496389580916E-002
  0.203632641155825       9.991344785071540E-002  0.255688577256267     
 -0.335754970098372       0.143720716903450       0.203736507727033     
 -0.149381837561386      -0.333919448001112      -0.358690819154647     
 -0.281519160986989      -0.112640098588928      -0.273329981212612     
  0.381738996525616       0.276451328966549       0.144932484702179     
 -4.741416301526934E-002  3.805398564244186E-002 -0.227073447226656     
 -0.425070417997936      -0.126839685849592      -0.321296411355876     
 -0.549506438985082      -0.172981929079420       0.113601420189244     
  0.240612830219097       5.407786257857224E-002 -0.194147064403297     
  9.942072349279180E-002 -9.412896488356057E-002  0.195477769646642     
  0.168011174225877       8.715519367730075E-002  0.153436637983919     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.3390616458096        22.2406540060263        8.51763285363072     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.79398402223656      -0.375570151879804       -9.27812948708013     
**************************************************
     Configuration num.    113
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.051178935934247E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06661635416600       0.444064449791824       0.108054232300556     
  3.503009931303392E-002   8.01703686942195       4.472349683326983E-002
 -2.694545289803239E-002 -2.945168199423214E-002   7.74841088243176     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.153992859335543       0.332839473916268       7.442530833781925E-002
   4.33104343801172       0.360741067278247       9.698744171614193E-002
  0.280701128910133        4.18009783000210       0.111968577029821     
   7.89340435813509        8.00360592209261        4.00012740017332     
   4.27366270713300        4.46083276176753       0.113839855436018     
   3.70206683575308        7.94725815838917        4.02448866989604     
   7.76928649697739        4.15431563067364        4.04723760448858     
   3.79929704341364        3.83785192943632        3.96596385446024     
   2.02781978694059        2.03526760779118        2.00554162871954     
   6.02464208944988        2.24172181271855        2.06902751230885     
   2.02098296765576        6.07121984223760        2.02827136097800     
   6.00210556370363        6.20612532236368        2.14978852694842     
   1.98058274033337        2.08473410555234        5.90661868087531     
   6.02192894850505        2.22453115835647        5.93807594908009     
   1.96316312169598        6.01454594358392        5.93295828962196     
   6.04361244428823        6.23249591898269        6.00109000234093     
   2.29337865051753        1.64779428982486       0.119984842417276     
   1.61097730709126        7.93026720017439        2.42783654962696     
  0.133855910433547        2.34588078495958        1.72098882084555     
   5.73111956115606        2.47153386552691       0.114913886846824     
   6.41137724611232       0.394639439863743        1.71630720670847     
   3.96933508417653        1.76863949615491        2.37432485448269     
   1.57286590382651        6.32581501382408       8.578816170894661E-002
   2.52155572773265        4.22320839602957        1.63671283675656     
   7.96789684699546        5.99106439274929        2.41408153123589     
   6.25221781119061        5.86426089868437       0.131942517389692     
   5.68020353228225        4.13472074351633        2.42139174781307     
   4.13277624227784        6.52543712191697        1.75102562989422     
   1.74112234915414        2.42332067121390        3.95057295511031     
   1.57652595835385        7.89781185600808        5.53316231693181     
  0.160555865726725        2.34724117161204        6.22038202943074     
   6.47742476182609        2.03701054557068        4.06619002717565     
   6.43363587960158       0.375332076515951        6.32151231535070     
   3.84226532800127        1.70951971536835        5.57409108248006     
   2.38228434014962        5.75920271357745        3.97105021753242     
   2.46525119670714        4.14689938219729        6.32356021643342     
   7.96660733564253        5.96967833156872        5.62466406701709     
   5.74068530740921        6.61341550017217        4.03816359279527     
   5.64946229812883        4.10766348367486        5.58376938074304     
   4.13153680887561        6.53044003255469        6.27716646866815     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.640612490613     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.143342098225944      -0.492179195887496      -0.495506224063218     
  4.988385705723997E-002 -0.174969421175483      -4.633155078601760E-002
  7.195540386498014E-002  0.104629651935896      -0.139274087584601     
 -0.523485222340581       0.450729250947882       0.829011619655805     
  1.324783468418438E-002 -0.283302064622758      -0.200532503326325     
  6.579366047152627E-002 -0.200254270278761       0.179038251754519     
 -0.117415249247465      -0.242471039008575       6.471383660438174E-002
  0.423297344349211       0.178292726154293       0.233970844199646     
  0.162758148188135       0.237234958801489       0.465908618605636     
  0.143182327306289       0.261846722259926       0.540883768297300     
  0.287664977666688      -0.358551239157635      -0.217227948513580     
  0.275210313089585       0.313150519551601      -0.581463098132819     
  0.616233530492071      -0.544591492534628       1.017071846271781E-002
  7.255622571936868E-002  0.206589732798468      -0.126646669898676     
  0.313262635847793       0.322706530799436      -0.243733669601260     
 -0.151133060644578       0.301155513046524      -0.821986362253361     
 -5.063522240664778E-002  2.616820371626861E-002 -0.184724948705489     
  0.498775901318893      -0.160520641066464      -0.509459945554972     
  3.093296267746977E-002 -5.188315396306326E-002 -0.285371534901005     
 -0.127678296139589       0.285862628158106       8.584373242931795E-002
 -8.256835523984637E-002 -0.140846796304095       0.325404299246140     
 -0.561250765547059       2.209635867855844E-003 -0.111917168829952     
  1.689548963928767E-002  6.681473687911796E-002  0.269037368616342     
 -0.928204670774131      -3.784206922986557E-002  0.643364525968787     
 -0.395734729552188      -5.696517266464314E-002  3.001941948898518E-002
  0.533796634114847       8.630031579424907E-002  0.672527939642967     
  9.100019047126762E-002 -0.269773386020369      -0.198921626416827     
  6.645407301252429E-002  0.199844809610681       0.153884527621714     
  0.210664743931481       9.759841379325464E-002 -0.242643738030685     
  0.314580023769625      -0.210892434616094       0.318382740891646     
 -0.593625581021065       0.147309205743649       0.182874101987549     
 -6.822378658154736E-002 -0.387531352392856      -0.589137796860698     
 -0.245952992671229      -0.116594474404414      -0.303548997587885     
  0.315878207261325       0.193058419349182       0.162629339515955     
 -0.116240863030987       0.117057812265695       0.104339699533223     
 -0.683353052494703       0.278511282805294      -0.581628482838105     
 -0.357658692937698      -6.369252550628551E-002  0.340078465349813     
  0.190683742253642       7.094312943590170E-002  0.117287806494915     
  2.554655491588314E-002 -0.195218714761216       0.173927288652895     
  8.267284729195448E-002  4.824919549496445E-002 -1.845834689101995E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.1157930041874        20.5778604948830        11.2499599423473     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.52457609389099       0.745223163688859       -9.22679593934736     
**************************************************
     Configuration num.    114
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.051178935934247E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07284904209975       0.447359105519534       0.111147984556636     
  3.506495447208560E-002   8.02456802642488       4.420261830136327E-002
 -2.692287099420138E-002 -2.942699972026778E-002   7.74191724990519     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.154891926477718       0.331359848274353       7.550142917789891E-002
   4.33303974482117       0.360418736675358       9.543053724938236E-002
  0.274779162457097        4.18749918239361       0.114134108554261     
   7.89678029619146        8.01682433583546        4.00018937291013     
   4.27648599960854        4.46632411604569       0.120166407732895     
   3.70221714650467        7.94913004889500        4.01875283112929     
   7.77371198340399        4.16120341512092        4.04786145565117     
   3.79994112134498        3.84177162720174        3.96785082233318     
   2.03650382517497        2.04065931516752        2.00068154363821     
   6.02946550725779        2.25579385919269        2.07229241471618     
   2.02109039688429        6.07285354144256        2.02568797177807     
   6.01782746130217        6.21026261446261        2.15054324481170     
   1.97318667528184        2.08823837781379        5.91092791104591     
   6.03050354494520        2.22455446796963        5.92922924832010     
   1.96798723797877        6.01831335660192        5.93269993385496     
   6.04574264708113        6.24684262946461        5.99189160973240     
   2.29953285546277        1.64827843669151       0.122686993020597     
   1.59020247284553        7.90989942446567        2.41324177740704     
  0.132201418904420        2.35416913585659        1.71662791638698     
   5.74444397585135        2.47431265970337       0.113119122960386     
   6.41652409553618       0.390438939950126        1.73587279784950     
   3.95058947329451        1.76058680492568        2.36680509769221     
   1.57328320919581        6.33472717793344       0.103800188485672     
   2.54067180184048        4.25611199258100        1.62009202117711     
   7.96165406668635        5.98763660513674        2.39408608909127     
   6.26254752976919        5.87063127704517       0.137474124925255     
   5.67588970266927        4.13356242924040        2.40411667788800     
   4.15203228902115        6.55326942883015        1.76141127220957     
   1.73931833775283        2.42690794522228        3.95693332337770     
   1.57074212149363        7.92177891190122        5.53417310073643     
  0.164686635883583        2.35709286861534        6.23361749566684     
   6.47210433756956        2.04197620370152        4.07420393758988     
   6.43227305281827       0.368800959702064        6.31361027417270     
   3.84685611191067        1.72626384973476        5.56419857164732     
   2.38774851716405        5.75358659889299        3.95120649118954     
   2.48038795978027        4.12727082752658        6.33671003811153     
   7.95643237618179        5.97263181563540        5.59154964064095     
   5.74931586669927        6.62332425002889        4.02039470665621     
   5.67394782706783        4.12225663892489        5.58311782466076     
   4.14157257215215        6.54526262893240        6.28656901182768     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.581127365804     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.610567174049348E-002 -0.459366349789835      -0.380329155986497     
  0.142087568093692      -0.101091623112717       7.153397836950991E-002
  4.692430565517263E-002  7.759212377073045E-002 -0.106791651117333     
 -0.592083157919001       0.418519378066978       0.730723798828271     
  0.270890044988473      -0.269893158598373      -0.238812149974788     
  0.103423740264641      -0.115438703570416       0.131060806303202     
 -0.136211457516082      -0.278313871759384      -6.534798930004333E-003
  0.500176199143728       8.586698455000702E-002  0.251587048960030     
 -7.636622852550161E-002  0.215615433085910       0.515531932515418     
  0.157772045605285      -5.741419201542033E-002  0.406096835614755     
  0.301145881862946      -0.295600845987435      -0.264446174309098     
  0.100323213055127       0.401760416577449      -0.735736996948760     
  0.905240207237199      -0.564754234140271      -7.813085691463309E-002
 -4.035800795026869E-002  0.308677193381086       8.091895195777028E-002
  0.256474816037344       0.293924186121151      -0.198579932178642     
 -0.106028130134965       0.201812178680358      -0.734524008605922     
 -9.120276307202117E-002  2.102704160648402E-003 -0.196388198622358     
  0.547144813468970       0.100497240680980      -0.398577018117105     
  0.142987701958682      -8.453912590455470E-002 -0.241631644902586     
 -0.158950133239431       0.231314038638618       0.122265243117241     
 -4.410117193021205E-002  5.610358313891542E-002  0.231513604978037     
 -0.381185727364280       5.931467391943249E-002 -5.528016337946185E-002
  2.723742570137600E-002  4.989009889440119E-002 -7.664672863819057E-002
  -1.01335574248233      -0.319168940964507       0.802361649681285     
 -0.268520134246837      -9.520896678785354E-002  0.194661270742491     
  0.506081077187470       0.125714761640104       0.524190288105498     
  6.279136111902274E-002 -0.178322666377278      -6.672398882707992E-002
 -1.035718046562955E-002  0.147241177248688       0.102493837310715     
  0.197357999054067       0.109707394264939      -0.353700166512492     
  0.391195980009969      -0.410753312756157       0.336120514966981     
 -0.675867581883058       8.400915446397321E-002  9.292005612613384E-002
 -4.478506894528842E-003 -0.364447024258452      -0.747312026380898     
 -0.186422994100004      -7.978879608276833E-002 -0.292006681114611     
  0.227364309911658       0.100981372748841       0.151877461674037     
 -0.155931851457258       0.189390771912880       0.388272546500607     
 -0.842528419405043       0.571197909120560      -0.767511186349810     
 -0.153553103240934       6.040967675797305E-002  0.517302863525924     
  0.114973670575579       6.674196616108592E-002  0.365747283064861     
 -7.195891987630915E-002 -0.251309197698449       0.105635918427652     
 -1.197769178904844E-002 -2.607145668227338E-002 -0.177958158996852     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.9444071852771        19.7697725097639        12.9769489243397     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.36229023303559        1.93042675293885       -8.99042264529351     
**************************************************
     Configuration num.    115
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.051178935934247E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07949631575992       0.451097158054676       0.114386039763198     
  3.510150834620801E-002   8.03265156070928       4.389138058255357E-002
 -2.690432975700850E-002 -2.940673394021645E-002   7.73658554794366     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.156118715252275       0.328840050509570       7.629219969946069E-002
   4.33549716815028       0.360003159961872       9.439186978535098E-002
  0.268479205410345        4.19588868254837       0.116674677441865     
   7.89911607509992        8.03213211355221        4.00181547744806     
   4.27965924050684        4.47190920909123       0.125716946634272     
   3.70251070812918        7.95137964396626        4.01384653792157     
   7.77836603007839        4.16822847127649        4.04918192473753     
   3.80134795586650        3.84630562709192        3.97101468396311     
   2.04512446208563        2.04702463074807        1.99829709703172     
   6.03458775134378        2.26985138251517        2.07789452560116     
   2.02247611587753        6.07412767319319        2.02215293420778     
   6.03469848202851        6.21643672451330        2.14834588126487     
   1.96970454917011        2.08980616968983        5.91660826397944     
   6.03895489727614        2.22643805234171        5.92186033639413     
   1.97360337967826        6.02401344945702        5.93158173504552     
   6.04770015635403        6.26248117729704        5.98085951501328     
   2.30477830973933        1.64717398812635       0.121544165217511     
   1.57722870016978        7.89161584275842        2.39370702151705     
  0.133562789984081        2.36136761321243        1.70766863171224     
   5.75680641119610        2.48162182101365       0.110848672803234     
   6.42081715742279       0.388002339642418        1.75959457138510     
   3.92666010604334        1.75304472024307        2.36037060352454     
   1.57214075159217        6.34592744587238       0.121748615217032     
   2.54685727869612        4.28199831281665        1.61356481704890     
   7.95211884352625        5.98584024729446        2.37563913153778     
   6.28203299674553        5.87706752481953       0.149706228237641     
   5.67166678567900        4.13032111302640        2.38804754752044     
   4.17192166665705        6.58606306281239        1.77388539659001     
   1.74128858497294        2.43296198533853        3.95916126272501     
   1.56858481279723        7.94010690998471        5.54087750820278     
  0.158536056169824        2.36819140008926        6.25011346667466     
   6.46796432090566        2.04056026450885        4.07151720775779     
   6.42804533896127       0.359756400216819        6.30111985456046     
   3.85630531940271        1.74445926709964        5.55659825160036     
   2.39114912175281        5.74949710803094        3.93832144815498     
   2.48548439216657        4.11633015170888        6.34170345908271     
   7.94390894620868        5.97736477460173        5.56736398853290     
   5.75959214753813        6.63573973452260        4.01273124733232     
   5.69668295643338        4.13546787521808        5.58601654899991     
   4.15029527788054        6.56080135143888        6.29447613477106     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.542969450449     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.538571351072626E-002 -0.419078010898764      -0.270244878663245     
  0.213039116995923      -1.919082341565204E-002  0.178564849584246     
  4.346968660999703E-002  4.238716978244382E-002 -9.416021281205406E-002
 -0.599067508044216       0.364041135232062       0.612674224949507     
  0.440763386347226      -0.236872692843191      -0.262924972532056     
  0.153732405773929      -5.000731669365382E-002  7.882299321612668E-002
 -0.128269184858339      -0.301273415528320      -6.804770988051737E-002
  0.534040717885174       1.902348923734652E-002  0.257383971090881     
 -0.351690315736786       0.191292166154267       0.468061094486542     
  0.185517217645138      -0.383107024151608       0.230143254619675     
  0.280629622225365      -0.208781146008104      -0.251550452930461     
 -9.499098521862517E-002  0.505642844083545      -0.774504929590749     
  0.983730091708230      -0.523166217482093      -0.158712554329705     
 -0.110039789750467       0.343462509167217       0.222724387631790     
  0.178640558257636       0.262245593853634      -0.116555850636403     
 -4.592102954246084E-002  9.251950957020691E-002 -0.551470228141889     
 -0.111718805308447      -1.720567490828539E-003 -0.187107378181197     
  0.517261110438283       0.376290833338771      -0.220525539806616     
  0.217095570896564      -0.122479934546596      -0.154472304808865     
 -0.207561925133323       0.145966877164477       0.188244614160734     
  1.563561637814749E-004  0.226539148161612       9.857409842866888E-002
 -0.121824707475786       0.108825483990274      -1.203806504633317E-004
  6.157199427498854E-002  8.557718589602845E-003 -0.419753918087013     
 -0.949898733072315      -0.588090133508874       0.828053592688825     
 -8.474411543895169E-002 -0.127966177868076       0.390758044379869     
  0.341977850072876       0.171780476122842       0.287721350050869     
  1.571829176713819E-002 -3.596483982361060E-002  7.349336299276810E-002
 -9.500669450139741E-002  3.511679702958541E-002  3.146005634038869E-002
  0.148675319493346       9.647597359511385E-002 -0.350236427329131     
  0.423406472126019      -0.497017530633755       0.295870066186086     
 -0.557525553711072      -4.391295784992724E-002 -7.556998451792167E-002
  3.832544820025457E-002 -0.268758587841265      -0.758147212409224     
 -0.118541781622853       1.335189581353069E-002 -0.238352653137275     
  0.109833450373814       2.331715145286944E-002  0.145759116058624     
 -0.179453368529025       0.261212011325687       0.581237954659520     
 -0.878056002282364       0.743132737468161      -0.844124401305822     
  4.930267263449147E-002  0.169339593954910       0.625915639507064     
  4.005435705966475E-002  4.160445941364068E-002  0.459356005462816     
 -0.171739782555976      -0.292554119016683       3.123551434189928E-002
 -8.849818562418969E-002 -0.117846592942940      -0.283166108802995     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.5792979760157        19.4531446985514        13.0775496053195     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.39411759423309        3.01731866270706       -8.38070658811901     
**************************************************
     Configuration num.    116
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.175811891630244E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08682146653371       0.455669764980823       0.116238912940751     
  3.514059985059712E-002   8.04098857150405       4.316834346447596E-002
 -2.688635614911964E-002 -2.938708858536327E-002   7.73141707296956     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.157847743642767       0.325722607872880       7.670011020685896E-002
   4.33807735395661       0.359770673614952       9.341067492538450E-002
  0.261926308370256        4.20474340344557       0.118372090562771     
   7.90069258488894        8.04893671793428        4.00272218602212     
   4.28370437289206        4.47693731970962       0.129360879052028     
   3.70351690797224        7.95459869211900        4.00865458218001     
   7.78357815934476        4.17544089080019        4.04892172804953     
   3.80376562838302        3.85146648871401        3.97401768314706     
   2.05268073409167        2.05397433454394        1.99753818946177     
   6.04048447859700        2.28275050802633        2.08417025778864     
   2.02477809414651        6.07415281752958        2.01769626763208     
   6.05194707285079        6.22557992904484        2.14139037116840     
   1.96942543367749        2.08974369063768        5.92130171541868     
   6.04765121118895        2.23057558385288        5.91469122866294     
   1.97978850902004        6.03119132254707        5.92979348310578     
   6.04970587630042        6.27935149055907        5.96570241067148     
   2.30722308020850        1.64534211771671       0.115881598386631     
   1.57200531102838        7.88011207673907        2.36998323844418     
  0.136246336451773        2.36693935989107        1.69539944807176     
   5.76630616918072        2.49272859416331       0.107174055732711     
   6.42596535391857       0.389628397425530        1.78602542180509     
   3.90190623476433        1.74873714278792        2.35450895579967     
   1.57126924670216        6.35899106025154       0.132907619210292     
   2.54133817863238        4.29525585290073        1.61819211547007     
   7.94099939200785        5.98313799047666        2.36099655760805     
   6.30658022749829        5.88737770360532       0.165032281817478     
   5.66754032786504        4.12843581756182        2.37285998139327     
   4.19059680593050        6.62032135828827        1.78466969267837     
   1.74566440021837        2.44167034656863        3.95613134011575     
   1.57162084878366        7.95041989600172        5.55217265502004     
  0.143276408035999        2.37871877039897        6.26645048674476     
   6.46639065507064        2.03499030608972        4.05486441526269     
   6.42435502258429       0.351290668990219        6.28317725196592     
   3.86821870775784        1.76260996865147        5.54966737665960     
   2.39091924051026        5.74873624470713        3.93438982139963     
   2.47947490571392        4.11791173410429        6.33542252267477     
   7.93075985614990        5.98530222371385        5.55263275417167     
   5.77165353590979        6.64916277512296        4.01363859023367     
   5.71593623044034        4.14546493927477        5.58882604466463     
   4.15730429623761        6.57712293602548        6.29543180782281     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.548840093041     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.138681436766161      -0.364257677216483      -0.174848887569321     
  0.248229203186932       6.478628823037880E-002  0.252623477870161     
  6.598917368399489E-002 -1.304893327497969E-002 -0.105886880958679     
 -0.537241013153604       0.297710787184529       0.496973029966723     
  0.489759304975883      -0.198109169844458      -0.270159488492106     
  0.201494366056188      -5.148445240387987E-004  3.273693328548245E-002
 -9.367194079911763E-002 -0.301949600897946      -0.103395126464865     
  0.512619348279952      -2.177165429491748E-002  0.248494567953277     
 -0.651874766705714       0.180904596492840       0.342077351905779     
  0.219310215720496      -0.647639929248088       3.043601115172934E-002
  0.232856875692743      -8.935887752975567E-002 -0.185501537113909     
 -0.309637180322457       0.608211835879239      -0.679539633871054     
  0.885691970778429      -0.429900572861195      -0.232843808272558     
 -0.133109374642755       0.318866611610562       0.250474938635495     
  9.724906001613101E-002  0.239314548521593      -5.180649595132534E-002
  1.519284672111438E-002 -1.828563264590499E-002 -0.305828126690580     
 -9.696233396068911E-002  9.531049366006844E-003 -0.144092071048847     
  0.433901329573649       0.570274227950049      -8.396511717837550E-003
  0.254560837139111      -0.150975890829729      -5.141873073039913E-002
 -0.265859636887063       4.380546296623397E-002  0.273279217273819     
  4.068932043876980E-002  0.328978870241435      -6.640116880327564E-002
  0.186952231571432       0.124007830236976       5.044467468977411E-002
  0.108700738976133      -7.297860401125464E-002 -0.643238178975293     
 -0.761981007761557      -0.758156538805837       0.711638089152469     
  0.151735635309708      -0.128424895921534       0.563058377640444     
  8.791709020105647E-002  0.207559048327366       9.945150474269254E-003
 -4.138069135569552E-002  0.111226163114811       0.193445713133871     
 -0.177697931635553      -0.109967895688802      -3.890153416682429E-002
  8.074905415668809E-002  5.761779501517603E-002 -0.253524559611965     
  0.400498052993453      -0.494703160268141       0.194831789884571     
 -0.299856180784718      -0.209005596260257      -0.288595859762863     
  4.941821899942220E-002 -0.119539451840357      -0.565273389472031     
 -6.151618092136623E-002  0.141761009741480      -0.154843103583055     
 -5.730408809603947E-003 -3.188862807766793E-002  0.147563322263910     
 -0.181111805073997       0.324010275331052       0.639325526699491     
 -0.785485773282674       0.804753597417186      -0.789692913270055     
  0.227148171581070       0.231565242200468       0.650236578342669     
 -3.442363033793706E-002  7.535047706322921E-003  0.372892764964677     
 -0.261872164848281      -0.302288874567740      -2.747515209854718E-002
 -0.133111127031455      -0.209135841026110      -0.318135853223240     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.0634961876822        18.8766174644852        11.1909522823191     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.08759797699897        3.82325350471525       -7.27285085135212     
**************************************************
     Configuration num.    117
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.175811891630244E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09385927715092       0.460165682944541       0.117960515867601     
  3.518005403150479E-002   8.04951630042917       4.258236469733394E-002
 -2.687158059949284E-002 -2.937093874402799E-002   7.72716822883370     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.159469229507109       0.321981367146154       7.714739421479665E-002
   4.34059361538635       0.359542713853944       9.285936829757034E-002
  0.255101672212546        4.21445263373823       0.119795164047470     
   7.90112401264445        8.06595381421274        4.00508011678315     
   4.28818656004516        4.48176672332244       0.132135893545377     
   3.70431750131472        7.95832615022816        4.00455549770230     
   7.78889147472105        4.18198900107421        4.04876886334779     
   3.80658687944261        3.85674027793505        3.97752225767417     
   2.05749670781103        2.06205828773193        1.99852414347711     
   6.04633832477537        2.29347878849935        2.09007907063888     
   2.02818303082315        6.07331845325702        2.01337590954960     
   6.06846017687229        6.23746727241416        2.13169264067804     
   1.97187838038953        2.08845833615779        5.92612169695832     
   6.05625217975578        2.23618329240733        5.90963694011552     
   1.98602835965637        6.03899877081515        5.92928363874907     
   6.05127272214429        6.29531083819494        5.94981324719323     
   2.30827661926717        1.64295112118795       0.106201122281663     
   1.57358350514349        7.87904611659530        2.34752327066138     
  0.142754291855199        2.36981006214487        1.68192888786723     
   5.77048471526306        2.50532618553420       0.105507215325717     
   6.43530547678712       0.396027682590106        1.81357573790887     
   3.88001116841653        1.74609961350953        2.34944479981135     
   1.57193065956708        6.37268074946383       0.134101188587769     
   2.52475119380361        4.29513911923575        1.63399397795775     
   7.93218276531693        5.98102676752977        2.35576087797464     
   6.33150518575438        5.90174834647182       0.180448791519134     
   5.65898541298633        4.12903830500974        2.36176029149079     
   4.20677901440651        6.65315247732129        1.79524810495268     
   1.75129172311330        2.44995990823260        3.94880203897206     
   1.58043043785940        7.95138625830295        5.56744072534495     
  0.122231957098576        2.38600043862866        6.28008510697364     
   6.46451060641059        2.02858777459295        4.03127395191244     
   6.41978516705919       0.343253999334243        6.26315964053541     
   3.87968223424896        1.77839817737473        5.54471822304980     
   2.38831162193066        5.75226620781600        3.94233524436080     
   2.46198485810699        4.13350291549582        6.31955309114897     
   7.91886235502229        5.99836157912575        5.54791236112956     
   5.78291979745424        6.66363764347133        4.02228004657530     
   5.72991770776308        4.15103826656103        5.59273267033537     
   4.16147094280066        6.59216433469638        6.29201182261654     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.588458837570     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.170729914954575      -0.301479456562812      -0.122815993171741     
  0.242381010735462       0.150232968003603       0.278228257328644     
  0.134208156486950      -9.637667678535425E-002 -0.156612507980119     
 -0.409322160824330       0.237363995972687       0.418176100180971     
  0.415485965903185      -0.169515768446179      -0.272513214112902     
  0.220663509214250       5.118208383466882E-002  1.766971602815513E-002
 -3.525787931857810E-002 -0.287426041708982      -9.427764636991696E-002
  0.446284666621002      -4.552779037801695E-002  0.239296919991440     
 -0.890660617525795       0.150316092664067       0.164926801347817     
  0.231637119101575      -0.818223045755184      -0.151948028492137     
  0.161421424333246       8.867923962607502E-002 -7.083484338967613E-002
 -0.531471536667700       0.697954592600088      -0.454643360962004     
  0.691897209043254      -0.316096174474937      -0.323087335046118     
 -0.135799710734459       0.245585409289962       0.207201515491831     
  2.275142151032371E-002  0.244465914509967      -3.125732735718008E-002
  5.483693881263098E-002 -9.987798328166494E-002 -5.125377591838829E-002
 -6.434080969487024E-002  3.772250243264355E-002 -5.137043343098965E-002
  0.344678948191285       0.600683578785692       0.173069064151861     
  0.209518166350652      -0.144732282336904       4.829288472658954E-002
 -0.314158609426537      -5.375649217808897E-002  0.348531995916474     
  5.673191065859946E-002  0.352423390195963      -0.248528513080319     
  0.493400181768989       0.119494445615065       9.387223505482573E-002
  0.160306371122910      -0.191189417437101      -0.672460378681801     
 -0.500016199190210      -0.785669483540250       0.492609558636896     
  0.383399535116870      -0.110820451941000       0.666051340045104     
 -0.190337668834381       0.225198926512378      -0.236944991240619     
 -6.353712497938331E-002  0.227025713228867       0.264821163253665     
 -0.248119379284191      -0.272439075496200      -0.111686699038168     
 -3.378078534513134E-003  1.477904473037807E-002 -8.423932771348439E-002
  0.322542478234739      -0.419489746484893       4.749579322355540E-002
 -3.615310020449811E-003 -0.360287708497736      -0.486078613434773     
  5.645537853837299E-002  5.380624894228579E-002 -0.253402864386058     
 -9.595026266984198E-003  0.300712057309384      -4.553843271157065E-002
 -9.679802474824957E-002 -5.473253425007257E-002  0.157841753981679     
 -0.165865790198328       0.369645473929180       0.529900838863780     
 -0.582787424596637       0.750984009609550      -0.610491197175939     
  0.365459376140502       0.215214175659647       0.598845986892411     
 -9.646288179899772E-002 -3.869628036701502E-002  0.132112655265602     
 -0.331858897551105      -0.266481897803573      -6.415332241099092E-002
 -0.136634857975012      -0.293469896211416      -0.288304754966811     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.9848772296782        17.6551792594656        8.65451157332351     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.296320385118997        4.04417648000068       -6.21802738285848     
**************************************************
     Configuration num.    118
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.175811891630244E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10066024275925       0.465041467499559       0.120344054098039     
  3.522039837439529E-002   8.05856949921420       4.240553263444292E-002
 -2.685865497392415E-002 -2.935681089042132E-002   7.72345134724285     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.160814327097607       0.318020347215232       7.728006303991050E-002
   4.34329386368020       0.359834392124644       9.316266185865824E-002
  0.248085495810936        4.22423325568345       0.120826784015224     
   7.90028630037407        8.08384516694098        4.00966884444160     
   4.29357115038794        4.48670904647393       0.134269057525695     
   3.70509934528980        7.96238157425959        4.00172806502313     
   7.79405145879713        4.18850182474322        4.04967120140187     
   3.81046395659004        3.86210819850647        3.98136081984081     
   2.05885954389877        2.07085202008780        2.00091961526860     
   6.05260339190642        2.30204937140233        2.09587363227891     
   2.03143570186749        6.07377498753381        2.00955950154094     
   6.08283604460372        6.25398459230598        2.12122093321163     
   1.97758605085412        2.08560059376726        5.92939742446508     
   6.06398955253439        2.24388116674587        5.90640028594481     
   1.99241833888561        6.04700465294307        5.92950839623020     
   6.05329497937828        6.31174350814389        5.93460736216306     
   2.30788307066289        1.64186328949292       9.470348785236012E-002
   1.58061429038001        7.89009859104439        2.32854024135993     
  0.153312644079229        2.37099759359144        1.66863849279581     
   5.77177031430293        2.51644699428033       0.108652999728467     
   6.44696269888789       0.408310618012731        1.84024335493525     
   3.86599964050337        1.74543917574014        2.34801872673771     
   1.57308030398835        6.38550848285690       0.126073885405953     
   2.50178604081899        4.28044223241022        1.65818947898843     
   7.93088644359974        5.97922071346470        2.35999743615422     
   6.35278468283617        5.92050994033512       0.190745409222237     
   5.64746661153150        4.13319818459659        2.35655143135626     
   4.21841243492789        6.68230448528159        1.80575210774742     
   1.75656238119553        2.45913051853675        3.94144288752984     
   1.59292580507467        7.94520030868245        5.58492572221195     
  0.102049560841337        2.38730381245600        6.28637405703474     
   6.46459801139640        2.02302696898563        4.00627193106727     
   6.45161921326231        8.39909940562285        6.28397442399940     
   3.88945629742112        1.79360047629438        5.54255388590081     
   2.38298683164454        5.76257320184131        3.96096982736066     
   2.43555701823375        4.15998752444107        6.29551221281429     
   7.91406231864563        6.01585895245367        5.55299330602863     
   5.79096278647819        6.67981606725260        4.03534008803188     
   5.73852349753810        4.15295939201893        5.59796562662717     
   4.16241633267810        6.60352243978874        6.28355441042347     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.642768707978     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.153341905382278      -0.232430100596498      -0.119261746572124     
  0.194987836107118       0.224924911748943       0.256933521022981     
  0.237783137443620      -0.202009978816495      -0.247692294126052     
 -0.226218435345700       0.178450291216384       0.387294623201025     
  0.257029254164549      -0.162939972149513      -0.275130639993291     
  0.200304607526721       0.116636869686716       3.374642383899175E-002
  4.805609416706389E-002 -0.251410812458368      -4.038424588781485E-002
  0.322582716021127      -4.292065120299796E-002  0.231534028009833     
 -0.973838534188186       9.633222092523136E-002 -1.574199525482966E-003
  0.202433797111531      -0.862134059115501      -0.304011864662237     
  8.627181126933994E-002  0.227328550415556       5.410874939096765E-002
 -0.676862841552431       0.732254597524643      -0.174471825477030     
  0.458172196152057      -0.189927899216911      -0.423781835347975     
 -0.123996803936997       0.145260123478737       0.150001699826346     
 -6.089090650539002E-002  0.285296299140036      -5.413971443112946E-002
  8.365106745744810E-002 -0.165749880860642       0.202174623183320     
 -5.394788224944676E-003  5.870887928319381E-002  6.673292128849126E-002
  0.268021036250752       0.466542850279609       0.290725011565275     
  8.403094694759729E-002 -0.115371429709036       0.131717333650124     
 -0.351749662292251      -0.116780193008065       0.387839256229034     
  6.183367296010091E-002  0.269106842928789      -0.430389633596252     
  0.692097952205831       0.103418712324906       0.104571740412726     
  0.211944377448804      -0.324834113475067      -0.483533671191578     
 -0.243651072773304      -0.591907198526797       0.240563918488606     
  0.491335444922132      -5.408695605611623E-002  0.678067376606800     
 -0.434218849563648       0.235786536338290      -0.381317218199141     
 -4.257771663024072E-002  0.295125820414160       0.270704294703072     
 -0.280163737340164      -0.423393391068557      -0.188947766477700     
 -8.264183114081758E-002 -3.829207216988878E-002  9.710071846261065E-002
  0.213227352961651      -0.252670375234055      -0.119243293691095     
  0.231342586790988      -0.451036587472541      -0.604840833300549     
  6.179501772016028E-002  0.231141500669182       9.139515459166397E-002
  2.198345493530055E-002  0.426888049886924       7.604931853116166E-002
 -0.141926135217703      -6.762480143452727E-002  0.169154051905507     
 -0.115464891704807       0.377575732698717       0.236814181111397     
 -0.307183336575548       0.556156205442720      -0.334196411947713     
  0.393833137275802       0.145706571774820       0.487559433020635     
 -0.115151204769133      -8.893648868210019E-002 -0.194797648384593     
 -0.369235810763772      -0.188799543369804      -7.942036309593582E-002
 -8.617729383254927E-002 -0.335546730357299      -0.191080236964420     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.8163721081638        16.2180930588310        6.78830822985569     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.44189935960980        3.52015704532738       -5.67606642061322     
**************************************************
     Configuration num.    119
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.175811891630244E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10748842147188       0.469611501060141       0.123210876933633     
  3.526542441216863E-002   8.06825128144408       4.167306169067858E-002
 -2.684469915029616E-002 -2.934155701879310E-002   7.71943822279912     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.162066142194894       0.313642444948788       7.755354050268616E-002
   4.34663782346199       0.360284477252059       9.402211271275096E-002
  0.241586027473597        4.23432567004253       0.120480689856970     
   7.89883488561647        8.10191902025557        4.01495611062821     
   4.29962365870818        4.49065299155879       0.135951829599041     
   3.70604071322678        7.96700777976973        3.99916700253017     
   7.79958979109233        4.19480432778991        4.05123028800920     
   3.81457615327149        3.86754142943296        3.98556933417626     
   2.05635388330765        2.08058899107912        2.00296116787895     
   6.05945763621477        2.30692075217393        2.09987688626882     
   2.03479892774956        6.07563992154803        2.00625111541481     
   6.09534499128431        6.27397362613726        2.11096093468264     
   1.98541885778112        2.08158031771179        5.93059430018308     
   6.07182046814638        2.25301756298144        5.90444367513489     
   1.99772757868151        6.05612622283781        5.92973091768842     
   6.05518285709893        6.32677897360150        5.92039255710031     
   2.30632559734506        1.64188093359211       8.387535690075468E-002
   1.59162692219837        7.91079914690791        2.31390940986357     
  0.166205659422888        2.37161807357593        1.65652241616638     
   5.76815371335230        2.52480893260147       0.115558669244781     
   6.46078486561201       0.425441590676258        1.86123787949735     
   3.86257510712063        1.74646235006485        2.34942241774807     
   1.57669286392880        6.39401844702377       0.109330379054932     
   2.47503229417514        4.25641826382147        1.68616591395476     
   7.93846963036418        5.97711317708368        2.37398354799742     
   6.36723513495963        5.94232619393296       0.194780109621861     
   5.63441777583355        4.14310542398492        2.35488906062471     
   4.22542991253341        6.70492173252874        1.81455987811044     
   1.75950310608006        2.46523605876969        3.93539464354878     
   1.60708011106435        7.93552571949445        5.60241874876884     
  8.630635494517791E-002   2.38164334865862        6.28284972341341     
   6.46738721686162        2.02097465080531        3.98429169046746     
   6.44790973604041        8.41257867239517        6.26038798541796     
   3.89612966919030        1.80697441103187        5.54212267866488     
   2.37472329621363        5.78130446533997        3.98494722005605     
   2.40527296378482        4.19492138380795        6.26734904939925     
   7.91473294768378        6.03648814728788        5.56589437860357     
   5.79691877057437        6.69482509763925        4.04616693454461     
   5.74265805507182        4.15246072359613        5.60198866854667     
   4.16144409408245        6.61059511254651        6.27177264153554     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.679310548949     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.419459260794225E-002 -0.177593564419931      -0.165178733768188     
  0.112461317017683       0.277448194398534       0.207955290916473     
  0.339053731018753      -0.305522262905345      -0.356580265989270     
 -1.495723330188432E-002  0.124883282583892       0.401140529788632     
  8.228962894875026E-002 -0.160448044206424      -0.270158745157160     
  0.150502909521123       0.190267238961941       6.598709393100749E-002
  0.139338443537622      -0.203478604598522       3.733198043617608E-002
  0.167137207866237      -1.974841086763607E-002  0.211388542114389     
 -0.837959548994919      -2.582837191556593E-004 -0.102833595447896     
  0.107230991719159      -0.718443776654137      -0.394152327797899     
  7.396430459240527E-003  0.324435080720626       0.161755422390788     
 -0.730772025478373       0.684696458985749       9.711573998159555E-002
  0.226188660281558      -7.806396819156657E-002 -0.536771942600192     
 -0.116282576965419       3.401732562998928E-002  9.762943456699461E-002
 -0.142147259201021       0.370121538840938      -0.123603350094406     
  0.105399827475380      -0.208503880742012       0.441219401646812     
  6.343306997888101E-002  7.197846785602159E-002  0.186003557421655     
  0.202006581753971       0.236084807329518       0.333604420000925     
 -0.102495537798038      -7.331758784825915E-002  0.179219837425341     
 -0.351830537093307      -0.148961892043761       0.383529639865574     
  6.544047472733266E-002  8.257818740195559E-002 -0.584931449275430     
  0.711479023951274       9.787458235006720E-002  8.272194360323562E-002
  0.219223498055438      -0.418378207999334      -9.781169115466527E-002
 -2.613628834724487E-002 -0.258604812246708       7.913748637272389E-003
  0.444035603645877       4.956441404847757E-002  0.570719281366806     
 -0.586249935995154       0.233072287784198      -0.412595238235643     
  2.505479809818757E-002  0.260377449614331       0.231159995246251     
 -0.267218496752179      -0.532141662797800      -0.263234590222149     
 -0.135230804563071      -7.938239044919572E-002  0.258893923696823     
  8.222443597659240E-002  1.416287696507848E-002 -0.285273330340892     
  0.374250107984846      -0.460989505500164      -0.619081666727851     
  7.247731682898235E-002  0.378082357068480       0.388820700110337     
  4.730269630906465E-002  0.492631917488158       0.203723919252221     
 -0.144682889231550      -7.103427899280479E-002  0.180491112943530     
 -1.863784296096106E-002  0.321222756427291      -0.170229071586164     
 -1.894384538182650E-002  0.171106785179315      -2.913764431275270E-002
  0.341599397470564       4.632569431617242E-002  0.343964011660560     
 -0.103559813327505      -0.115747720632947      -0.523667233792366     
 -0.377807095249774      -8.703516468955791E-002 -7.099800960954875E-002
  1.305533294726454E-003 -0.332505044670170      -6.999627922774505E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.96503830976265        13.7846568360875        5.07023236888369     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.27076328539361        2.47793898943392       -5.87604559901082     
**************************************************
     Configuration num.    120
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.175811891630244E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11442129315955       0.473412744783633       0.125342502931817     
  3.531379689466162E-002   8.07785165661567       3.987041837113878E-002
 -2.683152171083051E-002 -2.932715392977909E-002   7.71564892982498     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.163188447422755       0.309315357619004       7.779201443407108E-002
   4.35061554343277       0.360963407477746       9.517112936890929E-002
  0.235128760214190        4.24436941504591       0.118303662265995     
   7.89726937862480        8.11974306987303        4.01967603787628     
   4.30530796935773        4.49312016834915       0.135226989238773     
   3.70770009782345        7.97201008163026        3.99534463441578     
   7.80561938002604        4.19959576600889        4.05223136906443     
   3.81905934058420        3.87215861765625        3.98886238746928     
   2.05156711121341        2.08943467381958        2.00429682470868     
   6.06706358528087        2.30757008810863        2.10122646241372     
   2.03830456083383        6.07750630294984        2.00371737002616     
   6.10475235706632        6.29602779350416        2.10074572913276     
   1.99388335843732        2.07681945784999        5.92974205010157     
   6.07930209244466        2.26171676046014        5.90220232597226     
   2.00226781635937        6.06596294095943        5.92794294164949     
   6.05822242453805        6.34097506869593        5.90690941770090     
   2.30398984955445        1.64091265070791       7.412928698534861E-002
   1.60690714675139        7.93771262204350        2.30502718457029     
  0.178740680021291        2.37010241269170        1.64652534426018     
   5.75989531466916        2.52986815051230       0.125666643379478     
   6.47783342768686       0.443972625466301        1.87346732146863     
   3.86837385354148        1.74862360325132        2.35142758578594     
   1.58266377196137        6.39776056721551       8.996565487177573E-002
   2.44749034743180        4.22845472867811        1.71298812548168     
   7.95372939947223        5.97601119526232        2.39656840867968     
   6.37205797528475        5.96735882025304       0.188826890071309     
   5.62295852137418        4.15767719901488        2.35570591182316     
   4.22702344269357        6.71913808002927        1.81927874764288     
   1.76099020790159        2.46867852178373        3.93430184714104     
   1.62199017977063        7.92631564694900        5.61584848133217     
  7.827562116782841E-002   2.36947447344302        6.26968277749065     
   6.47286628196769        2.02380538386032        3.97065861859426     
   6.40875447305867       0.354473877373120        6.19735248362379     
   3.89810916130750        1.81639502255394        5.54397880013043     
   2.36400201915046        5.80685894471817        4.00759445106221     
   2.37598060685064        4.23350547913512        6.23937721656245     
   7.92044182565553        6.05667141876472        5.58271913516022     
   5.80116385938522        6.70846575237166        4.04907015457966     
   5.74146185943281        4.14928419130442        5.60136357505222     
   4.16148959314059        6.61099479441820        6.25709956638802     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.675635658299     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.288607501104004E-002 -0.152304986691722      -0.241895383610143     
  7.655200542315378E-003  0.291357646434690       0.134360345940710     
  0.416901907013991      -0.373533341276802      -0.454653619770967     
  0.216935303036353       6.848744298141643E-002  0.431380816548811     
 -7.213071269559936E-002 -0.141181232607711      -0.254407924952857     
  6.848324252335665E-002  0.252731373377914       0.111120469200359     
  0.224004658011254      -0.144390446024944       0.122271467345942     
  4.421895356885299E-003  2.541157432080401E-002  0.185952695826504     
 -0.551902822148128      -0.133930485395752      -0.132522000471428     
 -3.440275839588592E-002 -0.414913463341319      -0.395788266439416     
 -7.334348711290728E-002  0.406154952117271       0.254168305292536     
 -0.683506522464603       0.556684431884189       0.320806727462335     
  2.258734499343129E-002 -2.915429749261606E-003 -0.642143110260806     
 -0.125139110483351      -5.478280607667775E-002  8.603636020988632E-002
 -0.218611412748909       0.511630176112841      -0.199007278595037     
  0.103583941557421      -0.239988734062782       0.626136100355948     
  0.127884128821046       8.852993648547401E-002  0.301468937125711     
  0.132858899883140      -1.118465565999560E-002  0.317342326076820     
 -0.310348523103005      -1.724067974782457E-002  0.190702224685826     
 -0.305432309398715      -0.155610463856116       0.316559440295723     
  5.417806822376289E-002 -0.156539282021055      -0.683913968576939     
  0.593801064582473       0.108635857239734       4.377478868238931E-002
  0.172962856833065      -0.457532477850904       0.364515247634622     
  0.145985926288906       0.100103362961771      -0.187347317225749     
  0.251085807774969       0.180123245179503       0.336689689420050     
 -0.608528260090718       0.198877925513250      -0.306536070817721     
  0.124566351086750       0.135080552104929       0.152405393891140     
 -0.205568899020627      -0.586973859959189      -0.325814042265486     
 -0.158070365254701      -0.108777009913799       0.342925282691496     
 -5.533681466875384E-002  0.342793073337781      -0.416552843714792     
  0.408815332677148      -0.387605177403900      -0.525368240301320     
  7.924666263528313E-002  0.462048924124090       0.532350624489080     
  7.073070658673292E-002  0.480765236752293       0.314185081582451     
 -9.369721746627059E-002 -6.220478754316175E-002  0.182709748486464     
  0.120582732540355       0.199944032050226      -0.615335611309034     
  0.239427007401563      -0.381271590741854       0.255729687524035     
  0.234366180251794      -4.595492743778751E-002  0.197466962307718     
 -6.287503835550171E-002 -0.118411058612588      -0.767371130540531     
 -0.350439601303416       2.237346788250613E-002 -2.886116650670822E-002
  8.460654000044154E-002 -0.277912606073546       4.976187432925785E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.25780683584676        11.4270652118826        3.76303659702927     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.91099625777289        1.26580626259760       -6.72807421533589     
**************************************************
     Configuration num.    121
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.194274427086032E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15527431961409       0.486918888595987       0.125176864519016     
  3.559401661238179E-002   8.12968591490048       2.463393387314428E-002
 -2.677853807460020E-002 -2.926924222160290E-002   7.70041300170454     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.169940162649800       0.277294162598237       6.470550647238361E-002
   4.37187794969774       0.365318528999485       9.937865280758344E-002
  0.211013924546785        4.28548656975003       7.848888457631646E-002
   7.91175167451871        8.21735236888779        4.04881635923926     
   4.32476957093661        4.49059832884394       0.110846401402242     
   3.71779318361036        8.00613605104978        3.96724822168229     
   7.85134860985841        4.21351362711809        4.05729524652275     
   3.83552683048126        3.89322130635016        4.00092514159679     
   2.01910023862339        2.11152372909041        2.00098451797495     
   6.09849011615408        2.30311549687049        2.07265935009378     
   2.06005026241560        6.11500136425183        2.02629462973339     
   6.10169644503611        6.43585860559530        2.06964622668476     
   2.02028650210184        2.04539714922841        5.87954181863810     
   6.10479073203249        2.31005406134416        5.90668777993589     
   2.02770405301855        6.14923741377663        5.90111642936694     
   6.08774350193198        6.40314448269674        5.87395838439787     
   2.32426322898449        1.64308350592207       0.104991301218466     
   1.69590956674602        8.02757775994420        2.33396372466964     
  0.110224630142329        2.35675420326724        1.65218815489212     
   5.66675556728415        2.52117321608080       0.167716337395285     
   6.59574021887878       0.420978877472944        1.75843533540801     
   3.95569105578902        1.79621222963300        2.36493643815232     
   1.61286790211315        6.33230858294735       0.144487434659038     
   2.36215639717539        4.21583530222683        1.77032408698223     
   7.99268282152816        6.06642992723253        2.48980080489257     
   6.26785344563520        6.08585195939115        7.80389951665024     
   5.67154941858304        4.20101349966767        2.37187014940774     
   4.19110936599959        6.64487212532238        1.73616448350875     
   1.74403257236772        2.42299845368745        3.98960380903388     
   1.67281303271071        8.04247889230622        5.57270577347459     
  0.135679170527289        2.25145717595914        6.12317687745304     
   6.54522864002640        2.13356081231926        4.00933724563980     
   6.42026758657408       0.471709745568955        6.15493178779713     
   3.89305881881958        1.84124915399674        5.59142950187925     
   2.37085734880493        5.95283302009761        3.92170020648614     
   2.32490904319951        4.22689888754899        6.20399066821355     
   7.97076368619464        6.12982922497322        5.67610996830636     
   5.82980660060576        6.77446437785075        3.91863233341509     
   5.68036778564201        4.16431958378865        5.60276309693431     
   4.19487243782565        6.55447099140858        6.18213652373547     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.568649803499     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.644499817084142      -8.540414948794593E-002 -0.218719979816298     
 -0.269619565174925       7.533798863445081E-002  1.695841836806110E-002
  0.446325623881449      -0.256222897759482      -3.404951267427863E-003
  0.724162749721022       4.665776361960761E-002 -0.190638613305477     
 -0.652706221973961       0.271674383521687       0.198146435569548     
 -9.642730536654275E-002  0.679537660748631      -0.132190309897431     
  0.239586402507812       0.209823821998201      -0.225568468174345     
 -0.209965523477888       5.594060751025969E-003 -0.245043198023857     
  0.316262328806057      -0.373892665685376       0.218897073785694     
 -0.106214651444273       0.385466927548346       0.345135461488111     
 -0.380670114365073       0.315060941954578      -5.246348027295315E-002
  0.107762870161491      -0.587566512109437      -0.245835115839574     
 -0.119041862782576       6.165997728671794E-002  0.166578670053118     
 -0.343636647129715       0.125052865653751       9.170905067002080E-002
 -0.142011157196409      -0.374162205630277      -2.079200683761907E-003
 -0.243303255188183      -0.262392268654304       0.182674757634132     
 -0.143859711100355       5.296013612571855E-002 -7.392156609812564E-002
 -0.276680346914415      -0.132997322491269       9.039781806375706E-002
  7.664373848844239E-002  7.660338307987541E-002 -0.100386212248172     
  0.324513215379034      -6.032818003830541E-002 -0.358632602822487     
 -0.579503976456446       0.299506386177034       0.140599734559699     
 -0.255051722865634      -4.667450662461914E-002  5.539377609574110E-002
 -0.169695558695291       0.233133969884788      -0.503065761338273     
  0.345161644104143       0.119533369542157      -0.328882870105300     
 -0.246891149968595       0.129253126362862      -0.499993652383675     
  0.362228316584800      -0.341330592622584       0.456847374023578     
  0.159874730672456      -0.307077450354130      -0.172101666127009     
  0.127683759051430       0.144802454871233      -6.579956300979842E-002
  0.144225910792757       0.201121793578405      -0.677322552308842     
 -2.267960169262469E-002 -0.457312624120281       6.143036593578671E-002
 -0.624557708614410       0.472487737883185       0.636251501214452     
 -9.237879078230971E-002 -0.239484141201237      -0.377061507143030     
  0.146242472727798      -0.637733229697271       0.358083966186026     
  0.412412789607958      -0.254339229217925      -0.200075554281711     
  0.306627722763439      -0.484073138697279       0.697728726976294     
  0.202443558882592       0.287609037344056       5.309171892992206E-002
  0.102020501855046      -2.173922632833018E-002 -0.245001454855460     
 -6.819164733914414E-002  0.172888664685267        1.01505811818563     
  0.227738543858836       0.197584033797840       0.173538275661577     
 -0.341012456640482       0.375277805725527      -5.051166541084234E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.6812142018476       -16.6849456495130       -10.2656955953984     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.10231076495175       -1.33386896653067       -13.2532174902204     
**************************************************
     Configuration num.    122
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.194274427086032E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16006478419989       0.486581630350352       0.121631684607494     
  3.562931982318786E-002   8.13579120292061       2.217543112384725E-002
 -2.676929721089902E-002 -2.925914185401655E-002   7.69775570701647     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.173455272079001       0.271050991778522       6.025420453188455E-002
   4.37286077616691       0.365396088231470       9.884677440242963E-002
  0.209716781986596        4.28830252456638       7.023446065557862E-002
   7.91647950627732        8.22837214415285        4.05059060184051     
   4.32307177926312        4.48814611232230       0.105337762525643     
   3.71822141256019        8.01145971132166        3.96105397041667     
   7.85901560862184        4.21334309138529        4.05466444339368     
   3.83536516439034        3.89479514925069        4.00011639651246     
   2.01782990895460        2.10932873601557        2.00134891775790     
   6.09980114953031        2.30448349677343        2.06819950585770     
   2.06103837503411        6.12457760586170        2.03259600454107     
   6.09575849612537        6.45240773268546        2.06324732712262     
   2.01939308873393        2.03948698785699        5.86991954093755     
   6.10415705819388        2.31705148289725        5.90700139316448     
   2.03063221312020        6.16001315123121        5.89384210968126     
   6.08872016928754        6.40675883180656        5.86855742329972     
   2.32922234832153        1.64194000337420       0.116149195382721     
   1.69860539164045        8.03049961045290        2.34723995701314     
  8.890295170711217E-002   2.35610564666148        1.65775009869981     
   5.65777425608715        2.51588684443727       0.157454195672553     
   6.60056343040647       0.409493618407488        1.73182888844138     
   3.95477232178911        1.80149122572808        2.36805516553782     
   1.60515477637231        6.32054929024326       0.166687327171252     
   2.36231529785540        4.23274144218668        1.75932771291937     
   7.97565450384154        6.09380008178562        2.47423849568522     
   6.28745631024242        6.12060892736668       0.111219081912863     
   5.69718319125884        4.18971237040967        2.36783078070092     
   4.18726416305357        6.62298728198599        1.70983168934230     
   1.74014827265420        2.40977727666906        3.97605197370085     
   1.67749865164144        8.06473869730469        5.55699227841365     
  0.132068196680973        2.24237790143008        6.11501086549971     
   6.55712936116820        2.14940382143832        4.00453920487701     
   6.42517118073620       0.467267117882075        6.16371297732384     
   3.90575526055795        1.83522061436310        5.59441430323890     
   2.38415152476067        5.95806569767998        3.89909750314344     
   2.33443246755874        4.20688132429777        6.21113590645956     
   7.97885468562978        6.13296670199253        5.67586806190394     
   5.83223462082286        6.78754172412785        3.91684110314514     
   5.67676866858152        4.17606885292085        5.61050437318059     
   4.19243861014166        6.54691549532892        6.16663854937714     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.495817821349     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.558416684529166      -0.101404815261506      -7.830944254896602E-002
 -0.188918367268221       1.589740154083207E-002  9.478298459646706E-003
  0.390974598628214      -0.213675147614391       0.187667778196623     
  0.635333685491345       5.150099664573583E-002 -0.344887642512041     
 -0.651520524893176       0.332479407215955       0.302278694225367     
 -4.045228653833969E-002  0.703750918499992      -0.163807414785996     
  0.169094068528429       0.288384281656762      -0.408597733028446     
 -0.129574510329636       2.052866817623242E-003 -0.332073160825519     
  0.192725947438029      -0.308718016518789       0.186698829211355     
 -1.588361898122030E-003  0.304029318428328       0.259828039410248     
 -0.420019245949317       0.225000564974442      -0.284307028907834     
  0.199040261800650      -0.688909790984178      -0.281088206567435     
 -1.703002941747651E-002  9.341561587950785E-002  0.272051009988999     
 -0.315328217376473      -2.667030152783218E-002  7.054342134791777E-002
 -0.106093284251203      -0.544822452823195       0.119877174067349     
 -0.257182841818568      -0.263905457859879       0.269810593310548     
 -0.221187068684576       4.521933490162835E-002 -0.261661387219728     
 -0.280473069937553      -7.619514327621797E-002  5.191356678546516E-002
  0.293667607574380       6.305115143934140E-002 -0.164274838285856     
  0.339598992891779      -3.601735242642772E-002 -0.302839627847948     
 -0.670856681993980       0.457283781477903       0.286873893662570     
 -0.194078700533766      -6.455131319664527E-002  6.009474687362247E-002
 -0.169958243576508       0.387302118294543      -0.914428631141383     
  0.304536337250688      -7.599829776079621E-002 -0.212341528237650     
 -8.439665780662142E-002 -2.333363826452090E-002 -0.326078250149969     
  0.422732446642288      -0.370579410513572       0.177814513509841     
 -2.507648489206054E-003 -0.199135330888336      -9.424274764377816E-002
  0.116416338066769       0.297006200862101       6.660651751937340E-002
  0.187378510372324       0.282567873826193      -0.512475360416774     
  1.439374482445938E-002 -0.605126631720445       0.169205266873324     
 -0.535973977195056       0.506532474525476       0.618366291999181     
 -0.144277496415465      -0.359422403139276      -0.226839372082441     
  0.135642447492446      -0.502064424742406       0.245065175049879     
  0.218126572817073      -0.227968319054802      -0.257505357719102     
  0.271969346813038      -0.545961843993063        1.11367955346475     
  8.847539805063608E-002  0.458955766114898      -0.126326451699370     
  0.117204292815033       2.574690666718560E-003 -0.249879784987715     
 -0.107894362024729       0.180320424514989        1.01145558838843     
  0.280798050595291       0.107382252994691       9.149299495193992E-002
 -0.376759908488099       0.436574529963779      -4.178934439890086E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.2596710146720       -19.3939966219198       -10.5430214996431     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.44767468270181       -1.44843944966085       -13.0021367199350     
**************************************************
     Configuration num.    123
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.194274427086032E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16393607399354       0.484964805538185       0.117148699609305     
  3.565885698849136E-002   8.14114902938474       2.043513436685105E-002
 -2.675789590262043E-002 -2.924668009629457E-002   7.69447715677379     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.177831951830677       0.264887753448021       5.524166639297538E-002
   4.37325263880807       0.364975807206888       9.755070339645505E-002
  0.209163004897741        4.29015964761716       6.240785011388084E-002
   7.92196675759893        8.23751330452749        4.05103064801238     
   4.31966016988564        4.48553286215802       0.100601314669075     
   3.71768972137280        8.01612429383166        3.95461907299810     
   7.86586417784795        4.21219362326321        4.05066173836551     
   3.83437275483274        3.89524347506392        3.99856012882164     
   2.01692128116891        2.10538790567522        2.00275365169623     
   6.10049885635370        2.30387424438336        2.06411733523761     
   2.06113704847450        6.13432618985937        2.03753386546117     
   6.08970106374457        6.46421730889508        2.05465606753325     
   2.01755797134789        2.03379446315679        5.86170511919718     
   6.10209579065189        2.32301947790792        5.90655212263555     
   2.03285579388451        6.16845550204597        5.88603801748693     
   6.08731288980610        6.40695671907386        5.86288378350394     
   2.33152068608107        1.63994599337672       0.124235972358314     
   1.69673697237741        8.03014318969890        2.35914032358360     
  7.327415053791109E-002   2.35800844459133        1.66153258799752     
   5.65312884702872        2.51023104988308       0.143347244459600     
   6.59564436176437       0.404576384523936        1.71032416655057     
   3.94889650551254        1.80305547212105        2.37175180452695     
   1.59287007905222        6.31481851626422       0.178007364849099     
   2.36315393906188        4.24830225820906        1.74543652281174     
   7.95458645994405        6.11908815698198        2.45189880006705     
   6.28625108103827        6.11886981296622       0.125049813259003     
   5.72274741988075        4.17360508444916        2.36277414793416     
   4.18398371568349        6.60248874954945        1.68602209270030     
   1.73962116756326        2.39839732657448        3.95304556950855     
   1.68125407899923        8.07612346878042        5.54486222618447     
  0.121950568079606        2.24142055118012        6.11525229078892     
   6.56580730328121        2.16012994741248        3.99355878691606     
   6.43124765654534       0.453293264611641        6.17515208743372     
   3.91972404655726        1.82678238668082        5.59202051536787     
   2.40151530429516        5.95320595697745        3.89058696853781     
   2.34737517832969        4.19470240772173        6.21552282347674     
   7.98837555180805        6.13492170197482        5.67081063146568     
   5.83145172784474        6.80280296049331        3.92539592439262     
   5.67839649341268        4.18707732507190        5.61900585961523     
   4.18466650735119        6.54295190498312        6.15013217524736     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.464573851350     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.407111846487126      -0.115609542421375       7.240298658615120E-002
 -9.526098378958682E-002 -3.493910754409715E-002 -5.256529591489184E-003
  0.328419685137579      -0.185920249355627       0.358851842274349     
  0.491833093762754       3.220937366404658E-002 -0.458793936974762     
 -0.617267639233223       0.376188118960598       0.390999337267368     
  3.400043205331257E-002  0.709090608839608      -0.156402448161538     
  8.875407272754957E-002  0.347431350332954      -0.580691545172278     
 -2.965929362081142E-002  1.364281149705559E-003 -0.401460149664556     
  7.584206314176861E-002 -0.243245694900136       8.517635534125553E-002
  8.395739191663419E-002  0.227271909447798       0.133963988873369     
 -0.438381593870958       8.631276095554649E-002 -0.465130872974236     
  0.234171198855409      -0.711358473894778      -0.158060140043414     
  6.571176418117911E-002  0.145787550379879       0.302887685390667     
 -0.245396423359901      -0.250802295352045       2.732172285319880E-002
 -7.465224782886005E-002 -0.689490420636793       0.226710887858183     
 -0.236440744093272      -0.239252908142715       0.386295974616943     
 -0.264640452184418       3.987719760531273E-002 -0.397629862413814     
 -0.263661479091003      -3.300505265374437E-002  2.342422808263215E-002
  0.467576629851078       3.401336751976469E-002 -0.210265171891373     
  0.310838876357616      -2.070303658108150E-003 -0.198919457027367     
 -0.695040140229152       0.533590970118483       0.374609312836986     
 -0.107829021096543      -6.794087589101942E-002  3.267161148864149E-002
 -0.132846437237326       0.503154034678515       -1.14042204882156     
  0.262679349958398      -0.208549132121625      -0.102427423444186     
  0.129532771285631      -0.159272490421908      -0.116072276083569     
  0.421179880677382      -0.385080405781591      -0.170023389626569     
 -0.182019758921658      -4.189200673103372E-002 -8.961096984930552E-003
  7.995824923194668E-002  0.422550651791413       0.176265868032871     
  0.173197539459736       0.340587356739134      -0.192463551025432     
  1.952716316155416E-002 -0.642542971761903       0.232663508002495     
 -0.350925177047075       0.486610870401007       0.512105456828487     
 -0.171226025652971      -0.453770615517190       1.780891075900717E-002
  0.111220225912571      -0.258532232596612       0.119178670669667     
 -6.053967527880723E-004 -0.184725586130150      -0.278297672879690     
  0.196916207363602      -0.542030138434539        1.26538188812434     
 -1.584028342784119E-002  0.527629695468631      -0.268284559300996     
  7.832031306042742E-002  8.929596105515388E-003 -0.254442059493473     
 -0.101056926369693       0.144051765691475       0.798060760810286     
  0.299894879655565       2.410479670711735E-002 -6.260754107633056E-003
 -0.323729846919920       0.466452629771695       2.122710331408105E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.3137156086818       -21.5863521285994       -11.0679109732728     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.83773340750223       -1.53039046228577       -12.2822592987213     
**************************************************
     Configuration num.    124
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.194274427086032E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16680773022173       0.482981585417352       0.112279098146530     
  3.568885411544852E-002   8.14609783645875       1.804325142977066E-002
 -2.674523495048715E-002 -2.923284153372529E-002   7.69083638444573     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.183166367280926       0.258281106449976       5.004364734951209E-002
   4.37336737673715       0.364784400706219       9.541093192222258E-002
  0.209214487853153        4.29101548218614       5.501328964502555E-002
   7.92734473731512        8.24622099555002        4.04921542188978     
   4.31401924648706        4.48328632331251       9.658887388117635E-002
   3.71694306736023        8.02082457371495        3.94737847486249     
   7.87215741015777        4.21117893469546        4.04517105196586     
   3.83271814626069        3.89554458401110        3.99609530375402     
   2.01622000622614        2.09990997311980        2.00460719050700     
   6.10064009231552        2.30332816934273        2.06042976613912     
   2.05943303266296        6.14458342360471        2.03930276728778     
   6.08368350666394        6.47297538607365        2.04451338438959     
   2.01418649065462        2.02932299039073        5.85467034141774     
   6.09798074354685        2.32748482945205        5.90551213645999     
   2.03463810872849        6.17437347879224        5.87904211633384     
   6.08394288191148        6.40576823490078        5.85803116254952     
   2.33168806617485        1.63722294955177       0.129227302224721     
   1.69108999150437        8.02922277440281        2.36891982560409     
  6.315679098494105E-002   2.36134683344160        1.66248276627380     
   5.65349315873533        2.50302358329147       0.127001169951638     
   6.57882340858153       0.407212187692448        1.69638566553184     
   3.93994042975078        1.80360824946905        2.37478083780656     
   1.57468390895926        6.31533832731878       0.174659581035053     
   2.36540120678116        4.25944189581301        1.72884934512076     
   7.93527016766749        6.14103394136822        2.42561380703599     
   6.29213178855652        6.11285813117314       0.139088188285939     
   5.74444525717412        4.15905638142547        2.35845429771790     
   4.18159056603811        6.58726494232449        1.66515276787164     
   1.74154848372847        2.39018356472412        3.92390935001669     
   1.68332094239226        8.07524333114910        5.53510403528457     
  0.106937388913969        2.24924909563540        6.12216572076709     
   6.57365821948253        2.16329908574029        3.98168301451498     
   6.43919114101522       0.436311687927527        6.18815826215133     
   3.93210279518371        1.81656881467858        5.58467794857276     
   2.41964348798150        5.93982384995943        3.89718070043526     
   2.36146818247590        4.19171653871314        6.21578434102071     
   7.99598640189300        6.13721659416460        5.65934775703032     
   5.82907159947212        6.82167316468988        3.94068703533460     
   5.68437077672015        4.19791385969217        5.62532952306678     
   4.17218225554942        6.54489650920519        6.13226966920594     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.478198264027     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.200906254127343      -0.105466746087424       0.214372574906629     
 -6.740320872880923E-003 -6.714102158269386E-002 -2.299512733937068E-002
  0.252690677137107      -0.183039175965073       0.483423553160706     
  0.313136299776197      -1.405632789055441E-002 -0.511385246696788     
 -0.532236389310233       0.389052231082386       0.448006726045192     
  0.113648630768669       0.693686378444413      -0.113753292807472     
  2.267505761915816E-003  0.385919113734485      -0.709078020757349     
  7.420405649487587E-002 -5.611662603702310E-003 -0.444047152061982     
 -2.610492618357914E-002 -0.176386366220791      -8.766397223343793E-002
  0.150529955616581       0.147676921609140       9.548374782913170E-003
 -0.423687027895187      -0.109765060478899      -0.532865787947893     
  0.245065943773370      -0.685831337219958       4.708537366881858E-002
  0.123015847052638       0.187886129141025       0.293196689002032     
 -0.140030254569100      -0.453172284312794      -3.916626188064905E-002
 -5.328561425578758E-002 -0.808396600063045       0.291014546641673     
 -0.194044912496303      -0.199123073019950       0.469000406788634     
 -0.285038309201679       3.430818911981454E-002 -0.478054642791132     
 -0.221782470475145      -2.973564056315174E-002 -1.175366402999253E-002
  0.591686672681501      -2.584937949222872E-003 -0.231314435784002     
  0.228524477915073       7.224240571290931E-002 -6.140090038139238E-002
 -0.638618830670357       0.515713404895342       0.392212360181129     
 -1.286777353398431E-002 -6.625563886416277E-002 -7.444110368626801E-003
 -3.505345390028956E-002  0.571382855111497       -1.14119712403943     
  0.210251232019416      -0.219949180224813      -5.362199801328000E-003
  0.337842282484522      -0.248964233106662       9.102474479553524E-002
  0.349872524868491      -0.384415160929192      -0.485789230489755     
 -0.340564028946174       0.121759138974937       6.627820062827723E-002
  1.283523212186538E-002  0.503928007020181       0.258693524416204     
  0.113497068149550       0.376923818217950       0.220076387782478     
 -4.645038473062692E-003 -0.573211845727177       0.259824185032994     
 -0.110736136226701       0.413331893506312       0.349462611071014     
 -0.190486660606016      -0.482107382735469       0.264613917553718     
  7.858743369744407E-002 -1.589056346051394E-002  8.242855181390986E-003
 -0.192938118444323      -0.130919526227401      -0.267299055813700     
  8.537595124847604E-002 -0.464578937245455        1.09139065963979     
 -9.979897867195940E-002  0.532976627950491      -0.357475195259579     
  2.197415423864517E-002 -8.610794241082314E-003 -0.249945834431493     
 -6.891163545393995E-002  8.086525515465323E-002  0.448089268476074     
  0.275513432982055      -5.463636998872023E-002 -9.345080225849794E-002
 -0.197518395680078       0.464160461998339       0.133704480612099     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.5379492526698       -22.4724584552784       -11.4869557773524     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.17781084244709       -1.31797142512025       -11.2615165623053     
**************************************************
     Configuration num.    125
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.194274427086032E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16886034566676       0.480876893778042       0.107091594131474     
  3.571656784487635E-002   8.15029511902248       1.535812783713705E-002
 -2.673267040618383E-002 -2.921910834599187E-002   7.68722333506821     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.189114738556942       0.251290938622949       4.513031357797798E-002
   4.37294240461178       0.364841827007930       9.307138025164632E-002
  0.209761467994242        4.29154047375480       4.801646811858885E-002
   7.93288341591616        8.25400437573069        4.04593943846603     
   4.30672097426283        4.48117386919583       9.347972530512201E-002
   3.71619744664421        8.02591480100613        3.94003292580592     
   7.87760803645758        4.20998119772586        4.03869343026251     
   3.83095895440065        3.89531123806811        3.99290040595264     
   2.01608328968559        2.09307117014793        2.00558240829213     
   6.10104634557619        2.30275166869491        2.05658847999907     
   2.05615417371230        6.15402019331684        2.03802867176713     
   6.07797694365958        6.47901911486942        2.03378486678889     
   2.01092152826745        2.02591074482393        5.84943512070365     
   6.09293072236191        2.33011781971996        5.90284602302706     
   2.03658577948817        6.17658451251487        5.87324775828742     
   6.07905866705155        6.40280345349425        5.85500446814658     
   2.32762491340975        1.63431308395989       0.130209079289330     
   1.68205939243971        8.02974474936585        2.37688503979166     
  5.912341965492150E-002   2.36454493074528        1.66129733404898     
   5.65716899985887        2.49576868827394       0.108699498417906     
   6.55197174402064       0.418678290822023        1.68901503898651     
   3.92936356086068        1.80453756671559        2.37752926372375     
   1.55384542704268        6.32247897910053       0.158320132468334     
   2.37044616400850        4.26592801371955        1.71385830034681     
   7.92288287701073        6.15896566965222        2.40052024855175     
   6.30273277517085        6.10124125615582       0.149606860835536     
   5.76171778111005        4.15012919595904        2.35496045004446     
   4.17870660324845        6.57668114486118        1.64969537918177     
   1.74436303761000        2.38715916229267        3.89495478267180     
   1.68305493698908        8.06668532933650        5.52799875407962     
  8.984119357351313E-002   2.26148142312174        6.13516584240220     
   6.58047167727859        2.15742294273970        3.97041848937959     
   6.44838143841040       0.419082075135304        6.20124875785450     
   3.94082680948340        1.80566206652648        5.57306348135648     
   2.43805758084879        5.91834760753008        3.91618490873876     
   2.37416615228595        4.19678919382184        6.20929527939608     
   8.00284311272408        6.14000047656502        5.64278123615961     
   5.82342858878432        6.84108327840717        3.95858332185189     
   5.69527801949069        4.20748502013092        5.62859403157062     
   4.15721019552134        6.55285891976700        6.11489593628723     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.511209037788     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.744881524243847E-002 -6.233478126667966E-002  0.326365234501709     
  6.425506522142801E-002 -7.870029951789646E-002 -4.969792262093912E-002
  0.183454574781067      -0.207213706790728       0.558880977749475     
  0.127808087331376      -8.753459060537606E-002 -0.502668991443906     
 -0.412192288973297       0.376751616667597       0.471084623376873     
  0.174599933180009       0.644214987386646      -4.967574477658713E-002
 -7.584124690202040E-002  0.413642176977908      -0.787370879939342     
  0.175877386152704      -1.652182270293578E-002 -0.468346149837799     
 -0.125410970320140      -9.955209753126525E-002 -0.284560400747594     
  0.185191499927800       0.125254686061550      -9.209861315483914E-002
 -0.382423496894151      -0.328944335163192      -0.492746608210788     
  0.274056346603209      -0.646866254440087       0.279615678939150     
  0.126769892548631       0.223851375963220       0.255973623704881     
 -6.891953600242323E-003 -0.618971500579198      -0.114860892243617     
 -5.402471021955591E-002 -0.884203889367195       0.309659091427684     
 -0.123981534598733      -0.141474518738939       0.489359148278309     
 -0.253782381481163       2.522415099839728E-002 -0.503737303167911     
 -0.148865373973962      -7.903572107552961E-002 -5.864137596458230E-002
  0.658695379289663      -3.367713280071782E-002 -0.228449216194832     
  0.102329223918049       0.170683736432286       0.115136511398216     
 -0.522055120411368       0.368532426978820       0.355465515274468     
  8.677775471316621E-002 -6.631507466115429E-002 -6.731084586230517E-002
  0.111300639748149       0.569369209323239      -0.955124183710806     
  0.143129178369168      -0.134915123913237       5.515098201335834E-002
  0.487020985601414      -0.280278808479193       0.260367773555407     
  0.224448172611856      -0.351400993144492      -0.708390507015385     
 -0.456865914901998       0.235636426208314       0.125314326768892     
 -6.150303925731806E-002  0.552483301076796       0.298644690721287     
  2.931061143499055E-002  0.388966528670197       0.645636335179337     
 -3.772270136664615E-002 -0.434753892909878       0.247033997792299     
  0.143054093988325       0.314688148613942       0.148765471875219     
 -0.206156801340155      -0.433844594218105       0.469485365652819     
  3.450462667781540E-002  0.183301581529857      -7.798758318168521E-002
 -0.325840344875196      -7.035896011091303E-002 -0.223668665690403     
 -5.643484734982401E-002 -0.298504264591518       0.664803333464729     
 -0.153534298573653       0.475809729124049      -0.364694098659879     
 -6.425650140759515E-002 -4.836082197740499E-002 -0.234978433106734     
 -7.518982467846833E-003  1.049574400128135E-002  5.368716459994619E-002
  0.209682312210082      -0.117880534288827      -0.167147116210282     
 -1.849250246823186E-002  0.433801790942669       0.289920050344366     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.2508861891778       -22.4913498828684       -11.4386428472657     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.59528805272078      -0.829189136488038       -10.1144668816118     
**************************************************
     Configuration num.    126
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.246357586050241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16977403206312       0.479265779784095       0.100537788122092     
  3.573666114279932E-002   8.15343858974255       1.353853961317664E-002
 -2.671997311304950E-002 -2.920523006229641E-002   7.68357211255288     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.196208784563130       0.244024074454227       4.067462700310442E-002
   4.37187731715627       0.365023345345917       8.979588310779563E-002
  0.210397553248712        4.29114217341238       4.198128626238675E-002
   7.93804730467226        8.26083316581586        4.04171856794529     
   4.29821734052690        4.47940746397492       9.048527954879729E-002
   3.71495963916004        8.03174361358860        3.93296397659091     
   7.88162944174580        4.20958076980757        4.03041083573611     
   3.82904157834510        3.89433660361880        3.98798626004493     
   2.01511169265058        2.08651735516641        2.00500675829651     
   6.10131457424182        2.30173368640038        2.05221995748641     
   2.05170432213079        6.16149665205822        2.03445439392857     
   6.07208192226236        6.48217227362313        2.02357877519500     
   2.00825295165601        2.02266028003128        5.84564119753661     
   6.08789469782424        2.33106251981579        5.89842971120311     
   2.03893346167250        6.17375253531899        5.86962882295713     
   6.07185669472793        6.39708444033921        5.85331380442458     
   2.32009229344613        1.63149936633617       0.126648897011769     
   1.67077088986765        8.02986223700221        2.38199876428262     
  6.580665623170713E-002   2.36565148385913        1.65921086312264     
   5.66188779847862        2.49154272428757       9.232361546323790E-002
   6.51653848861678       0.437320762593060        1.68718851789643     
   3.92036927793806        1.80530035448458        2.37966959290528     
   1.53259414236898        6.33669866435699       0.130237333659527     
   2.37604552315719        4.26790181182605        1.69960617640157     
   7.91944860774415        6.17222274734768        2.37894272359743     
   6.31668703651166        6.08336949180188       0.151769687378307     
   5.77079694578531        4.14759954946398        2.35271409070187     
   4.17546287353273        6.57044111743189        1.64248559612688     
   1.74522680977893        2.38907729814500        3.87125197387892     
   1.68183191377788        8.05119851519907        5.52526370692710     
  7.636372312708363E-002   2.27612546653025        6.14900508596403     
   6.58610325512820        2.14427622691093        3.96280561631468     
   6.45677205790723       0.406220556588986        6.21121330302887     
   3.94309919079717        1.79525891049683        5.55912029650323     
   2.45298929237248        5.89228474215638        3.94302575980631     
   2.38499268594646        4.20803940581027        6.19690077393899     
   8.00685763100210        6.14398238782325        5.62159120289739     
   5.81695081482553        6.86053834148494        3.97305207389192     
   5.71026996855687        4.21415705870951        5.62746529828993     
   4.14177430210081        6.56639698322649        6.10137562807973     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.551176060879     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.263576535759629       3.910475663193761E-003  0.393309308300690     
  0.117512161685061      -6.036549229677324E-002 -8.077968807737507E-002
  0.138421551041240      -0.235036222479587       0.583862911276182     
 -4.167318421882494E-002 -0.182364017964789      -0.442831214191232     
 -0.282073782576109       0.346913384231420       0.465990105131825     
  0.219550850324384       0.560472890376419       3.437673342556799E-002
 -0.150867233351539       0.431848167958251      -0.806623838033059     
  0.265139012844634      -2.782409835477611E-002 -0.470335697904520     
 -0.173910421664324      -3.551026065758597E-002 -0.452151038372548     
  0.170590937774050       0.198873035845767      -0.134313518084165     
 -0.345432411939929      -0.523908451683027      -0.415843732071527     
  0.359456194822690      -0.618865052066955       0.459182097704979     
  9.152222877201724E-002  0.255322272291041       0.200740790398300     
  0.131931190286410      -0.727802263903492      -0.181782945002566     
 -7.784643391820512E-002 -0.895721813012163       0.273402561742307     
 -1.298008502043592E-002 -5.774561744189097E-002  0.419363193943760     
 -0.176181735199223       1.673410156879912E-002 -0.469443361437535     
 -5.127945694315540E-002 -0.133462606475623      -0.112013526114830     
  0.610007845571043      -4.826386461882811E-002 -0.210186392077210     
 -2.841079515774856E-002  0.263602460565098       0.278735712079850     
 -0.344801933388581       9.146864506089347E-002  0.262462160578915     
  0.140547237406354      -6.269787233873649E-002 -0.135337022237110     
  0.277499090974388       0.469035059110989      -0.615346907240707     
  7.577103803077201E-002  3.938153740913966E-003  8.365927740003822E-002
  0.528242805451089      -0.261285523735511       0.352656130098820     
  5.272257134975381E-002 -0.270958882343181      -0.750176155677662     
 -0.497537586369092       0.273766065190444       0.159073818043542     
 -0.134223902942415       0.568072287946258       0.280608007715138     
 -3.518889599183771E-002  0.368483475334107       0.980427247547505     
 -7.874189814453497E-002 -0.228060121070354       0.186975091527835     
  0.337428498984532       0.205112668423113      -2.975804400445563E-002
 -0.223530860778790      -0.315000111746074       0.563954869005887     
 -1.344765178564631E-002  0.311225115045095      -0.122242398321817     
 -0.374775771218209      -1.271868527213949E-002 -0.158176007377741     
 -0.183744590013839      -8.329156127026213E-002  0.129802705945977     
 -0.172751858772074       0.356958191680788      -0.281643523445541     
 -0.157684570908981      -0.109054022808909      -0.204633307190254     
  4.848084285872686E-002 -6.045943068631736E-002 -0.274321159661324     
  0.105035927412135      -0.153457043118965      -0.219473577602684     
  0.177092265734241       0.374831130978094       0.448474024192216     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.5854771028968       -21.4524237410964       -10.8931302999989     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.31592535391230      -0.398011817788510       -8.93995396189317     
**************************************************
     Configuration num.    127
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.246357586050241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16992569882974       0.477670281649957       9.309436530169043E-002
  3.575016337945471E-002   8.15549504900305       1.224495434969452E-002
 -2.670455378178447E-002 -2.918837656041938E-002   7.67913814313198     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.203226114413749       0.236808389255745       3.688531416337973E-002
   4.37053373618721       0.364894609654625       8.601206861698434E-002
  0.211155491128582        4.28958454407354       3.716426586882975E-002
   7.94272766703596        8.26685209544784        4.03632353371575     
   4.28916962688251        4.47757460112992       8.802976292205474E-002
   3.71348748672315        8.03781116732769        3.92566888164861     
   7.88412640097600        4.20932701199142        4.01978997589416     
   3.82753839779835        3.89265680369536        3.98178200231059     
   2.01299792659088        2.07910536865076        2.00164125790306     
   6.10039596316086        2.30037862890036        2.04639768820857     
   2.04564191779094        6.16609323006374        2.02931102297524     
   6.06664043947004        6.48173697015587        2.01425407780612     
   2.00554713436153        2.02060479746275        5.84289098525477     
   6.08337639837654        2.32876841748393        5.89093141673184     
   2.04123026994550        6.16641847956419        5.86717687489902     
   6.06367358338232        6.39121204594581        5.85304224699166     
   2.31135385545229        1.62800727047623       0.117656191507292     
   1.65935144913365        8.02682335805187        2.38335512636152     
  8.216479520460365E-002   2.36601901732633        1.65665065782465     
   5.66570334564938        2.49177141900334       8.140818802998735E-002
   6.47497964574077       0.456460184140812        1.69117464299916     
   3.91376138638714        1.80604962897045        2.37925771938156     
   1.51377615640858        6.35639585818550       9.574511826756366E-002
   2.38272552599189        4.26993477669124        1.68591818087972     
   7.92415009087213        6.17880695120097        2.36404796522766     
   6.33156000678856        6.06207391460393       0.144416700230203     
   5.77361441116653        4.15162961883658        2.35283974563927     
   4.17181440271768        6.56802384122778        1.64119320998118     
   1.74452544291385        2.39661215736472        3.85813781277347     
   1.67974950085160        8.03044150616542        5.52503679020555     
  6.825750050898120E-002   2.29385170770546        6.16060584312964     
   6.58921060907828        2.12557255089525        3.96107708352117     
   6.46350047218706       0.398388592447530        6.21619354262652     
   3.93851528307057        1.78441591881120        5.54361424852197     
   2.46315870232659        5.86232119251769        3.97073732148145     
   2.39139846725610        4.22312580246061        6.17784837434926     
   8.00852149838911        6.14599796344157        5.59695375674607     
   5.81044386460975        6.87803379198789        3.98015866270557     
   5.72864226123685        4.21672997740270        5.61990719727981     
   4.13004841762686        6.58502313574378        6.09304393996500     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.587048592941     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.473524717645860       8.265763886656466E-002  0.408426839351446     
  0.142860415463088      -2.848864183112167E-002 -0.111049899324177     
  0.122236712431760      -0.244586702413555       0.555730354578081     
 -0.182263598520550      -0.313128228328207      -0.351354130930244     
 -0.158115712061914       0.316495411576280       0.432056061275257     
  0.249467555732939       0.442171731755761       0.122774427610003     
 -0.212202954214815       0.465888737646837      -0.757220071402384     
  0.334592831585252      -3.706011513830794E-002 -0.456576391735055     
 -0.157420642867684       3.973644149649239E-002 -0.497530978150554     
  0.118872707358427       0.361372963547435      -8.330246960053438E-002
 -0.307799270749053      -0.681271006307144      -0.337356153666773     
  0.490297425801240      -0.612420895341909       0.577536686196510     
  3.795177466224425E-002  0.276858450644401       0.119485611888122     
  0.243703661340440      -0.752921495999648      -0.204511312877932     
 -0.119361362682728      -0.840659065732032       0.172923891410579     
  0.133891580298890       1.842512231357914E-002  0.242500369234848     
 -8.758759912177214E-002  1.757308316917251E-002 -0.375035605300052     
  4.366898724603198E-002 -0.140201755671330      -0.158212298374036     
  0.459719881317141      -6.854335673720892E-002 -0.182460541562889     
 -0.130781176165892       0.323966275976981       0.379130275323783     
 -0.125763296453047      -0.243419215546369       0.120506905427119     
  0.132934254367266      -5.430762298785656E-002 -0.196331949682167     
  0.415449778743606       0.288218029766951      -0.192220748787584     
  1.190091312718545E-002  0.113962917783478       8.233426424241069E-002
  0.473586898047599      -0.200282107097916       0.352903618892123     
 -0.132383226113048      -0.156249211727138      -0.608996138094776     
 -0.471714226288059       0.228187012808115       0.154512461548155     
 -0.188379081145514       0.554231920318351       0.222389151576174     
 -6.181562292155798E-002  0.295353517810698        1.11340928692563     
 -0.129202053380722       3.851681511012351E-002  8.888969616912785E-002
  0.469623755434237       7.660889279002807E-002 -0.159020308936302     
 -0.243322309546919      -0.154773240041265       0.505164269054000     
 -5.050645742327759E-002  0.372993121883555      -0.122104059449167     
 -0.356469370147001       4.461976855827261E-002 -7.860022647639482E-002
 -0.265352944082317       0.159762158412266      -0.390007243010147     
 -0.139697888689126       0.171112732545522      -0.102088659186218     
 -0.252940396313952      -0.158879952426359      -0.156694905653571     
  8.944749852196315E-002 -0.124441539696649      -0.477261343523675     
 -3.189702616719069E-002 -0.171841599589385      -0.239363218750920     
  0.332889096250510       0.289605487482359       0.574005470606221     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.2857586303457       -18.8512423216249       -9.36281949297000     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.31863715095429      -3.706043399832329E-002  -7.79243706503194     
**************************************************
     Configuration num.    128
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.246357586050241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16654681991413       0.471023959478286       7.517824658877695E-002
  3.576228206687177E-002   8.15524775397639       8.429720118930683E-003
 -2.666314464122290E-002 -2.914311590571688E-002   7.66723056686799     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.215261262200727       0.220646617974251       3.014545451960571E-002
   4.36635003420350       0.362596799246312       7.581847658957652E-002
  0.213668672653898        4.28219593191608       2.801810279536643E-002
   7.94930802678612        8.27029474075528        4.01999265682159     
   4.26498170563408        4.47096366439817       8.385570803407476E-002
   3.71093239895826        8.04663238740454        3.90755518048366     
   7.88546388601390        4.20802206043022        3.98950490950133     
   3.82422612750692        3.88344728436284        3.96577030785220     
   2.00668780298904        2.05824806742228        1.98546856680261     
   6.09663845203000        2.29856739663812        2.02954246539285     
   2.02677056261176        6.15964943457384        2.01117317956165     
   6.05930472599052        6.46583481060567        2.00222452261511     
   1.99783770266472        2.01745297551086        5.83683867798299     
   6.07302624529956        2.30917132895872        5.86682050053856     
   2.04222947096894        6.13359198532415        5.85725029564790     
   6.04503383462963        6.37318923388136        5.85511417558205     
   2.29468426876957        1.61675314181328       8.090704086498758E-002
   1.63774670822970        8.00860478796721        2.37019790909889     
  0.137332702992585        2.35940620314472        1.64194375660469     
   5.66320875450420        2.50825953560043       7.957484388038834E-002
   6.37334326300734       0.473934180920093        1.70133936318384     
   3.90971328841421        1.79990723170105        2.36342964246423     
   1.47116349812999        6.37879899955303        7.68345285190315     
   2.39481411600146        4.27800645334604        1.65980698237745     
   7.96344576436935        6.16903443968481        2.34823486200622     
   6.35419812774218        6.00485631658758       9.129348395167505E-002
   5.75088025265770        4.16966097645450        2.36142261232710     
   4.15835832026155        6.58259238745353        1.65203288568356     
   1.73612424857990        2.42235560139754        3.88499832129441     
   1.65953593290331        7.98680156008435        5.51850421749561     
  7.497291005045381E-002   2.33248272553831        6.16865381633684     
   6.58177692525905        2.07363988479971        3.98036580096164     
   6.47217533468366       0.403336501172352        6.21463888790025     
   3.90694909625187        1.76397229769890        5.50812328456673     
   2.46870060564857        5.80110961230844        4.00331383207556     
   2.39174332956717        4.25706767951512        6.12954568854440     
   7.99218893739041        6.12874982024666        5.52865683475806     
   5.80101326443561        6.90300477557473        3.96406182313143     
   5.76742120425254        4.20761825017474        5.58201781618889     
   4.12427267302820        6.63197823034854        6.10114334463292     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.618007507968     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.767949808323141       0.291185714661425       0.310728567563713     
  0.110826402090773       5.073812885590234E-002 -9.578259106130357E-002
  0.156204867490142      -0.245302998277025       0.346373357479577     
 -0.343533923570578      -0.597778354024219      -0.147251709705217     
  9.646601255414049E-002  0.288396787799681       0.303098814390631     
  0.252293060422687       0.162150443661676       0.242193287673737     
 -0.315825490486894       0.497378577960834      -0.442725877504777     
  0.421845485109230      -5.895530098760706E-002 -0.375439850496392     
  0.117892676802019       0.206435904034367      -9.639429237913326E-002
 -0.105257157758511       0.600819690798286       0.183161075970017     
 -0.214365624994916      -0.704713096342163      -0.131302303706268     
  0.661709144723672      -0.590536924840321       0.545772009824548     
 -0.107993988031302       0.280898895737964      -8.013169019869534E-002
  0.355075101898864      -0.459170344065698      -2.747527513057657E-002
 -0.191212160356460      -0.251403434415865      -0.290505650584781     
  0.424572017381834       0.160528881785766      -0.505767516665241     
  7.535701449604160E-002  7.076609496474226E-002  3.253417600688813E-002
  0.187596207715341      -2.515433628881140E-002 -0.205966831317776     
 -0.138624253083490      -8.606454636993659E-002 -6.488014856534341E-002
 -0.180684229910947       0.332462513054683       0.334755119788745     
  0.402631023907908      -0.725935892922118      -0.164028212138837     
 -0.119909711750088       2.884533119801135E-002 -0.226462304725173     
  0.496999982318374      -0.293865540146550       0.810143806360102     
 -9.781787918260765E-002  0.126423038930262       2.103040384719052E-002
  7.025954857513500E-002 -3.984640344947572E-002  0.106941759103727     
 -0.421121953894087       0.117348642988304       0.303057744181225     
 -0.201144901035120       1.563925250186500E-002  2.093879624931039E-002
 -0.127080187232765       0.369520619400558       5.230420834093329E-002
  2.239657350118858E-002  5.574981586678714E-003  0.429449454194935     
 -0.151171344111561       0.424627328596276      -0.135379732645078     
  0.501435266057450      -0.139593450653791      -0.206997355612043     
 -0.253793150581140       0.225527143136668      -0.145422646150885     
 -9.260320153486172E-002  0.245845843497654      -4.858235791708378E-002
 -0.121483022796014       0.131478229131002       8.310475845468035E-002
 -0.284442849494296       0.592627947279168       -1.12625381526507     
  3.565512279474133E-002 -0.387042716248403       0.434120414695124     
 -0.324926949601153      -0.159237355772624       4.966434045665120E-002
  0.119139127872984      -0.268492813226884      -0.452655074226484     
 -0.365883125735179      -0.219280205679565      -0.209622250703281     
  0.426808296319883       3.296653558564410E-002  0.564825375940794     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.0622570147067       -8.95049905951770       -2.65742856924641     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.55896313797897       0.620062483737096       -5.20905819295516     
**************************************************
     Configuration num.    129
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.246357586050241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16484806217674       0.466177406992032       6.663161592047107E-002
  3.576080584887337E-002   8.15372288737456       6.922564295559964E-003
 -2.664402104304539E-002 -2.912221359858814E-002   7.66173140169163     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.218995210304115       0.214636023340629       2.905593747014532E-002
   4.36405038391042       0.361200492732628       7.074526352077729E-002
  0.215314896393485        4.27772775124592       2.614045058896116E-002
   7.95103029723567        8.26716407418018        4.01208259304969     
   4.25499429443931        4.46725829915910       8.316939235987439E-002
   3.71007065707034        8.04909833970817        3.89919332093882     
   7.88497958906849        4.20634440198031        3.97366482817385     
   3.82386982889976        3.87733634999905        3.95743409470470     
   2.00573252476081        2.04923451991726        1.97666893828458     
   6.09559100882283        2.30006613350934        2.02235389082367     
   2.01668058401904        6.15040530571191        2.00341065196458     
   6.06014067403488        6.45370427333105        2.00053759889704     
   1.99267254791842        2.01656319796314        5.83373354330356     
   6.06939399030214        2.29408616009544        5.85444624436134     
   2.04285339579492        6.11483043565606        5.84948458366146     
   6.03968036521292        6.36276558262807        5.85399481224942     
   2.28967345689258        1.61100108961860       6.172881622251516E-002
   1.63209907666787        7.99840156407804        2.35886397882790     
  0.157709031623028        2.35510360432187        1.63413802639585     
   5.65698058557598        2.52274478633046       8.906938848301316E-002
   6.33439796297738       0.463215918660316        1.70173815918106     
   3.90674461218864        1.79776588741794        2.34859164651511     
   1.47583307602081        6.39721543599150        7.65616442615715     
   2.39533048753367        4.28304872601864        1.64990097509217     
   7.98612430937057        6.15791146599509        2.34493645418877     
   6.35710907055569        5.98040283959557       6.578987869900779E-002
   5.73571945661210        4.17767101194555        2.36437535775141     
   4.15066385283090        6.59546859697192        1.66028561709548     
   1.73058923215621        2.43619880993159        3.91379184707908     
   1.64615832014143        7.97617355688505        5.51277014989591     
  9.178518445300582E-002   2.34319794595072        6.16448084571597     
   6.57129245137301        2.05219612558888        3.98649166469743     
   6.47539227646273       0.411924962324513        6.20847585763461     
   3.88891309720333        1.75734268567225        5.49690371635520     
   2.46405134237724        5.78612811471066        3.99337083302198     
   2.38822343654809        4.26207937146278        6.11545149529545     
   7.97446986505785        6.11206801152627        5.49903914657301     
   5.80224481439413        6.90681253816291        3.94618013874442     
   5.77733139367512        4.19658559124144        5.55769979885251     
   4.13113737674061        6.65137746588351        6.11770516368271     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.599102166867     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.809287581625131       0.359714956679470       0.269719937367270     
  7.466571655414035E-002  7.552405112352174E-002 -1.965720698296044E-002
  0.163771252878659      -0.255181593154080       0.242412830886338     
 -0.357330685560402      -0.672580959411792      -0.124902571117885     
  0.173194700287216       0.308783518829573       0.268374971251776     
  0.257771669206217       6.410268918759632E-002  0.231109824376192     
 -0.345364425090954       0.475700470828198      -0.285115373996519     
  0.412986528671123      -6.356914738448059E-002 -0.326152282193464     
  0.237828784647150       0.249958100064780       0.100887745839507     
 -0.186813281691743       0.460176206548382       0.240483361023911     
 -0.158159355154680      -0.569666298904717      -6.762585992321925E-002
  0.585091553725851      -0.523198938867440       0.461171192324860     
 -0.102295895091823       0.256285570739977      -0.128976231207131     
  0.313323657795299      -0.181513833738856       0.127572054634237     
 -0.225217415886020       0.162687390202006      -0.499633729271131     
  0.470567805211007       0.201374101860870      -0.838358531273994     
  0.114182005365667       9.517075266138052E-002  0.273265766640005     
  0.197893665387815       6.720432308929196E-002 -0.178778633160664     
 -0.392457145619646      -8.326565897550371E-002 -1.030396082251271E-002
 -0.103843945775265       0.255444551515466       0.164547050799236     
  0.586883351703538      -0.609637593110334      -0.225546466853224     
 -0.232533228849124       7.149582622769128E-002 -0.157820490016259     
  0.467708293439932      -0.541909148216224        1.06308126951775     
 -0.118109922656976       2.695419555137876E-002 -1.060040230241500E-002
 -0.119787954223619      -3.109191313614254E-004 -2.755957445258351E-002
 -0.438807120681842       0.177912754341940       0.682984901897908     
 -6.093467214047488E-002 -6.326318589334508E-002 -4.739532398093391E-002
 -2.647427901338133E-002  0.232259108922576      -1.398893460230700E-002
  8.347123269954386E-002 -0.120972090037274      -0.108701405674366     
 -0.102025645375295       0.384069996593933      -0.198988499769221     
  0.312161667265593      -0.166501257165027      -0.137307779003237     
 -0.224509757838244       0.334077321776403      -0.450893244878703     
 -9.198594732156186E-002  0.105140533807150      -3.909493716255462E-003
  5.900594998809182E-002  0.140510392360941       9.733125042112127E-002
 -0.241221965506467       0.663273992689973       -1.08329735042644     
  0.117672027919600      -0.529139060826571       0.583941259033420     
 -0.248780356294701      -0.106045787895082       0.167175961035962     
  8.247763373318472E-002 -0.321488134850384      -0.259155067107695     
 -0.476207168047444      -0.235431971411234      -0.161669367164146     
  0.361483949942350      -0.118526495921803       0.390081836633154     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.0959778771375       -5.04525811667428        1.29255876465600     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.17471425319610       0.780386522252043       -3.99991213313015     
**************************************************
     Configuration num.    130
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.246357586050241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16282434956220       0.460972091013688       5.890714753339123E-002
  3.575517090638902E-002   8.15167672031894       5.955984442669655E-003
 -2.662599602178565E-002 -2.910251204834517E-002   7.65654814233363     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.221075040078215       0.209067519173186       2.933851454326117E-002
   4.36102049207618       0.359489189010953       6.612458771388298E-002
  0.217519331113942        4.27259092157939       2.512692906141374E-002
   7.95193633287584        8.26189480331842        4.00522672664031     
   4.24488292482156        4.46411621666860       8.382521748776293E-002
   3.70958117977963        8.05132019693396        3.89190468330336     
   7.88358700131550        4.20497696227732        3.95795402444828     
   3.82431566075822        3.87027819623510        3.94904002534312     
   2.00654554094090        2.04079410646946        1.96854898435186     
   6.09391348914327        2.30301604666098        2.01785906848833     
   2.00554055746841        6.13743125847690        1.99658365604321     
   6.06331474897620        6.44024219284426        2.00024699880996     
   1.98712269215552        2.01576203145692        5.83044259196457     
   6.06645355305752        2.27716722550488        5.84275471949082     
   2.04296496240244        6.09674711165427        5.83951530168582     
   6.03625822624249        6.35257019068415        5.85095980890316     
   2.28640231855589        1.60722971107637       4.596470836339425E-002
   1.63110887537499        7.98858510763971        2.34598065379343     
  0.168277274797271        2.35005037507981        1.62992484114063     
   5.65085391678707        2.54213522866967       0.101190643140683     
   6.30288804571971       0.441741917701487        1.69868078631662     
   3.89927456469801        1.79875333529853        2.32925109899367     
   1.48737967631273        6.40920073104272        7.64518532369732     
   2.39281409423767        4.28674700043788        1.64043253760386     
   8.00664228118138        6.14455072029220        2.34186944815538     
   6.32655679773772        5.92989845152023        7.70431442388737     
   5.72094506033032        4.18306378648078        2.36708808334816     
   4.14278068538653        6.60914347762247        1.67020077678147     
   1.72442329094327        2.44936944024742        3.94226881712773     
   1.63327648984394        7.97066482569788        5.50518648560028     
  0.114807005154795        2.34985410493096        6.15795294572434     
   6.55869434523207        2.03492672632236        3.98653562551763     
   6.47607804633993       0.421593081744988        6.20193094026273     
   3.87120769644034        1.75411811607447        5.49029468717269     
   2.45643494441093        5.78067220044107        3.96886960629705     
   2.38369109691515        4.25501258614284        6.10995791586266     
   7.95286415652707        6.09264801044879        5.47316312715900     
   5.80467128322877        6.90371540138865        3.92783210958074     
   5.78088731418239        4.17867164477026        5.53217627638383     
   4.14224347481103        6.66767193483891        6.14088403190001     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.580359892141     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.801013885942540       0.417794911749371       0.270377849302269     
  3.966378998327567E-002  0.112486756303811       0.106031190579021     
  0.148914034364443      -0.284320092437085       0.175194700805221     
 -0.357480794578544      -0.704576066922759      -0.176585860687727     
  0.236965264569409       0.337890491646595       0.249203440999288     
  0.263748892124715      -2.162810024690324E-002  0.170109451798817     
 -0.366699951258489       0.405948268365371      -0.168590537079909     
  0.371403573882015      -5.482131075392061E-002 -0.273088692562432     
  0.234910317831560       0.290236474724039       0.215993628932253     
 -0.224699163639666       0.192893303952955       0.223810977085836     
 -7.353360605824079E-002 -0.349186717674341      -2.149290092078167E-002
  0.423149333997520      -0.424211764407008       0.355927534113572     
 -2.692097027094951E-002  0.232653679036950      -0.129176706061253     
  0.230678927295638       0.145967583759217       0.265099683726497     
 -0.253949326092274       0.480701643427324      -0.600131012216755     
  0.456407492073462       0.202252444132220       -1.04658542196882     
  0.118199714663746       9.161569675324391E-002  0.486499500964304     
  0.155382021429277       0.163277031673914      -0.114097523581458     
 -0.538180457140977      -8.074409592852423E-002  1.636324613264450E-002
  4.614323513366323E-003  0.117526200643272      -3.176681159723600E-002
  0.720535847266178      -0.315192027506770      -0.241684901103501     
 -0.252338122101805       8.785202500336535E-002 -3.033828526687012E-002
  0.423795885427383      -0.725316479389128        1.05039728056974     
 -0.127587219669092      -0.124036611187427      -2.779413557420322E-002
 -0.285372301677781       2.164602614639656E-002 -0.129420709717780     
 -0.367457772858275       0.192466864061835       0.897884635130035     
  5.119994896949586E-002 -0.106865604616653      -9.402318209071876E-002
  9.366787842381660E-002  9.473201165503903E-002 -6.417475195165982E-002
  0.144137044001054      -0.208830042187414      -0.617770612276006     
 -3.724860368275563E-002  0.237233059181012      -0.209110774834899     
 -1.269719335450326E-002 -0.162777495421628      -4.104656617031804E-002
 -0.186886556404503       0.366373890787634      -0.653375714913844     
 -6.030300881616313E-002 -7.311095248936979E-002  2.866123534693654E-002
  0.270347599090902       0.113017404280006       5.825963144280587E-002
 -0.188051434074348       0.637948803994475      -0.790842867617870     
  0.158952848623210      -0.459266514182720       0.595169774142070     
 -0.110449589709084      -2.203226300939247E-002  0.291021375077410     
  3.293064352426034E-002 -0.341664420504608      -1.352516823618218E-002
 -0.540770450422170      -0.194668285559883      -0.107097569959783     
  0.235433819321787      -0.282901762627989       0.127135995654674     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.5087909108035       -2.48432509528075        5.12935849984097     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.63776056318935        1.05728566109097       -2.52368437105833     
**************************************************
     Configuration num.    131
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.255466589348436E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12978368852737       0.412327023967132      -1.500958471877238E-002
  3.570375222718382E-002   8.13395882964391      -1.655108629885993E-003
 -2.655454874559929E-002 -2.902441937457814E-002   7.63600282602294     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.172048532531890       0.185713740130908       8.867327421487765E-002
   4.32868622159338       0.337490610129895       5.964462990524235E-002
  0.243509509718688        4.18951555295185       3.686579676471022E-002
   7.90510416110288        8.15835182828425        3.91278148460887     
   4.17878399816484        4.49076026915485       0.118992918044177     
   3.72409468685784        8.05330284996358        3.82256150003990     
   7.82450461875546        4.18677894314006        3.80781483717530     
   3.83877501692418        3.79482949573539        3.85551538909572     
   1.93320873700500        2.04487330983575        1.93476494083345     
   6.06518783359990        2.26234992495303        1.93689587871251     
   1.94263818584516        6.07122843647316        1.95796502109994     
   6.06004408101141        6.28635292396638        2.02476869727420     
   1.98249761949090        2.04269783889989        5.79205083529667     
   6.03317978672274        2.23652705311054        5.79748251389391     
   1.97523701306570        6.04810304342373        5.74650963045031     
   6.04238139128168        6.25111488446887        5.77885106816538     
   2.27519299801584        1.60846472779096       6.545360465351403E-002
   1.60037463538906        7.98350625154497        2.27056963242811     
  4.709937880508921E-002   2.28685826145730        1.62158791589676     
   5.66689998053985        2.53656329191297       4.334289824031112E-002
   6.52412044754639       0.440397733025968        1.57358789505091     
   3.92114130843076        1.80436210221096        2.29878526481939     
   1.69814030634734        6.25084248079979       2.737425926674162E-002
   2.26233748053319        4.13867441927659        1.66300891415372     
   7.91032055067366        6.01426411186278        2.27936955563308     
   6.28255242370700        5.87579460351549       7.957741720391566E-002
   5.65050109559954        4.12325942334279        2.31619255850287     
   4.21630438924335        6.64964211302967        1.71237230061444     
   1.70513764331177        2.37183906179849        3.81197588346780     
   1.64628788730367        7.93844755155529        5.49662292238080     
 -9.726660596494636E-003   2.21994899637002        6.09221904953283     
   6.42437480167614        1.96793261404195        3.86039070157953     
   6.42090609662845       0.315153003601036        6.10194661067218     
   3.90473032722618        1.72506150440647        5.47204687438188     
   2.33972328152476        5.85350524770980        3.86563575539555     
   2.31996816415474        4.18935131293473        6.09009645434197     
   8.01098218236752        5.99769030598276        5.54862434833463     
   5.82462908171107        6.70428794416483        3.90038138510084     
   5.59278938919068        4.09592179516082        5.43313173686836     
   4.13724822232105        6.49152859333221        6.05175683122372     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.567223589227     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.211707036970767      -0.187644047534076      -0.588447933048828     
  0.150594416058432      -0.300423670049877      -0.356422398402603     
 -0.308251730720966      -0.100089435442186      -0.247234621786581     
 -4.553419942376524E-002  0.221399317152142       4.611218066156685E-002
  0.151647972799954       0.124629585706494      -0.680214921551593     
 -3.257180268752272E-002 -0.517843962530210       0.482435761656654     
 -8.496952625515926E-002 -0.511750629310341       0.620599447353002     
 -0.359273898363373       0.407181125070369       0.364548401984964     
  0.731122748398721      -0.222163058310348       0.104499522357572     
  0.112814058713151      -0.112269061869059       0.240412751522565     
  0.230098980491129       0.111352011918103       0.291401008729192     
 -0.286471410524783       0.151615136526830      -0.635274650120840     
 -0.417008342761846      -0.354812154400743      -0.116081841601870     
  0.221764234854596      -0.219330618120787      -0.429622904143933     
  0.294217062338215       0.310809387080391       0.252491080029028     
 -7.763873573446659E-002  3.543201410205953E-002  0.402498713272914     
 -0.151442421046942       0.190534206922105      -8.500097986680882E-002
  0.135305157677000      -0.231282377318866      -3.373193951147083E-002
  0.101922137965992       0.318728588759997       1.351683241160877E-002
 -0.362563595990241       5.161284894398019E-003  0.122236954673247     
 -0.666543666322866      -0.497100360468824       0.399260275809920     
 -0.439387367769298      -0.249368569885678      -0.300712136263771     
 -0.277558852667287       0.384836329737587       0.657307533028542     
  0.227361833023788       0.568966975893548      -5.386329499166161E-002
  0.657769759724773       8.723582907938388E-003  1.924582284284922E-002
  3.637069794829640E-002  8.299922455734719E-003  6.092713138313956E-002
  0.191834730594317       8.834030679600052E-002 -0.155566688624778     
 -0.478731140055442      -7.878579169213067E-002 -0.253191526772180     
 -0.119969997467991       8.973051887808949E-002  0.760501299110410     
 -5.293443760512266E-002  0.184589432736797      -0.269286112425785     
  0.818249868902354       0.352009110222677      -1.774927283905296E-003
  0.109550972129465       0.205550204441589       1.528394231680824E-002
 -0.238501305226992       0.279418989698720       0.120082639595350     
 -0.295738258010152       0.100254634586040      -8.147664902728344E-003
  0.143860810519584      -0.241581470472764      -0.458665122619839     
  0.127753810928865      -0.668153277286196      -5.857569573940806E-002
 -0.675866301171080      -0.152478584517838      -0.504969305665759     
  9.654323097327955E-002  0.187879905626767      -0.281802129891341     
  0.503831143630027      -2.596129359718955E-002  0.187313812055735     
  0.126969520664558       0.353858390360786       0.348308022470422     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.3700405833897       -10.5384085122520        17.3128316481837     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.571094229365702       0.730846140958809        2.92665400925255     
**************************************************
     Configuration num.    132
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.255466589348436E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12581588563637       0.408701168606064      -2.012447250658918E-002
  3.568900774928376E-002   8.13136906913151      -6.788695523090929E-004
 -2.656687047925375E-002 -2.903788716755231E-002   7.63954605298224     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.164362869207997       0.182888871487649       9.580090071987035E-002
   4.32669523297616       0.333585574028295       6.117968086856639E-002
  0.243623347419562        4.17732665892239       3.986863539208702E-002
   7.89788809779387        8.14754320199915        3.90784989955934     
   4.17496690008907        4.49689393618790       0.122440714046136     
   3.72577680774359        8.04897188356362        3.82275862331600     
   7.81554941050745        4.18071898814437        3.80235809000547     
   3.83634263756557        3.78984502693293        3.85188626074608     
   1.92381892557501        2.05041055497834        1.93360548020892     
   6.06190425425237        2.25234757580843        1.92730128970790     
   1.94475398370747        6.07100501403799        1.96517157660741     
   6.04828374041484        6.27228165133051        2.02487737180217     
   1.97884122314439        2.04323156283632        5.78752409069934     
   6.03223906221104        2.24056443688294        5.79310429849917     
   1.97109596071054        6.04886818529068        5.75325551341776     
   6.04472859187831        6.24181465981225        5.79230544713460     
   2.26987037652926        1.60499739657884       6.076311543332426E-002
   1.59535001713081        7.96042335831740        2.27662046377010     
  5.102443879960605E-002   2.29951310903058        1.62420346883864     
   5.66143860353080        2.51388672850726       4.423340180738399E-002
   6.54335703100194       0.436281663362793        1.57769548018765     
   3.93364022134193        1.78747822808995        2.29239380679981     
   1.69607597236953        6.24823472542704       2.256114220285551E-002
   2.25174692784607        4.14468774488400        1.68824267809413     
   7.91184733390451        6.01050391076188        2.28482468341670     
   6.28886638491506        5.87760181530707       5.009386689647422E-002
   5.65282941025741        4.11050073533662        2.30241236384683     
   4.20471112510730        6.64803818292112        1.70253717267106     
   1.69697871911640        2.36060009058618        3.83971991741342     
   1.65289570369800        7.94484746081385        5.49823474208172     
 -5.772064548004815E-003   2.20396897702420        6.07864672811685     
   6.42649839498990        1.96127732723440        3.87709308162021     
   6.39840628161267       0.318741037905775        6.09345582786202     
   3.89263892945381        1.72252176893777        5.47641691720030     
   2.34306254718472        5.83854797308067        3.86351178859955     
   2.31283179952250        4.18702979904684        6.06619845500438     
   8.01209370901143        5.98888789147981        5.56163925020353     
   5.83085433555108        6.69581324599242        3.88789941433216     
   5.58682417309748        4.09988537691745        5.45233239517618     
   4.12924085178629        6.47137796202329        6.03236322923698     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.524116720982     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.337500777856719      -0.238452445757403      -0.826474472090744     
  7.292148279232984E-002 -0.229954134819230      -0.535005435789369     
 -0.253581193971077       2.554050867714809E-002 -0.392816944622593     
  5.996531828451865E-003  0.242900874004323       0.172755063973318     
  8.662175914112984E-002  3.157390460720508E-002 -0.851899023060569     
 -6.502366430381376E-002 -0.525230379013370       0.623456857069417     
  1.466953774789545E-002 -0.482515426493262       0.749495374482889     
 -0.397753037843186       0.407774168946689       0.523356728916404     
  0.937176671625274      -0.315089691946161       0.268426964776711     
  0.139424755771031      -0.125321310062604       0.454682618138672     
  0.142046244078661       3.882730626073069E-002  0.232387587552194     
 -1.220988426607842E-002  0.170737582628308      -0.703303390060913     
 -0.423536659199729      -0.461246002356440       1.164826957991196E-002
  0.155565143671915      -0.350226355150126      -0.279069385042417     
  0.348071893311301       0.312445592198354       3.965554907709058E-002
 -0.155786534271112       0.139174037865413      -4.051323372338186E-002
 -0.179669315914412       0.251227718015277       5.366527575880072E-002
  0.140519944277925      -2.226613082230005E-002 -5.867382330766723E-002
 -8.991801775066966E-003  0.225351003664763       3.761413595954960E-002
 -0.363717965686993       0.137665361474916       0.103210624359742     
 -0.793893031176631      -0.499784819359181       0.441933290733031     
 -0.584505534727884      -0.158588858857723      -0.282456433137116     
 -0.245814281603155       0.319811514329274       0.857028863803448     
  0.333316593578216       0.444364923310733      -0.214814569338677     
  0.443099717876531      -9.807174281670496E-003 -9.520289260312613E-002
 -5.517455670215755E-002 -3.307269918841731E-002  0.600112548938625     
  0.142054632483931       0.188097904828528      -0.146020675306436     
 -0.352737187452876      -0.170864868200048      -0.234020773741175     
 -4.976190633545780E-002  9.893984921213284E-002  0.222085895966760     
 -7.821351244955205E-002  3.351812847896132E-002 -0.277968114620496     
  0.756947629818853       0.470437910840817       0.178783077112446     
  3.869463883932697E-002  0.304181952932060      -0.374759595889243     
 -0.162489343934649       0.163928276315055       0.196511695743658     
 -0.212513437731986       0.121200749207645      -7.022240571228199E-002
  0.134530024833313      -0.134500520517745      -0.415459381817638     
  0.178843272305906      -0.676653359660123       0.183126156398123     
 -0.700447915747465      -0.133395960238625      -0.580979776322590     
  3.476425983711439E-002  0.138029353018377      -0.126138434129718     
  0.479934680055495      -8.403686146154099E-002  5.575162953483973E-002
  0.179560158775531       0.399094466807695       0.496439971362361     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.89038974894181       -7.75455256679932        16.9886324380044     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.03229463825624       5.297316570396585E-002   2.31740528837022     
**************************************************
     Configuration num.    133
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.255466589348436E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12111949495530       0.406084354918963      -2.525774293228451E-002
  3.566811537950749E-002   8.12782164935961       8.593539243894124E-004
 -2.658266205248752E-002 -2.905514753407116E-002   7.64408706397779     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.158009906907371       0.180097321265733       0.100482885481042     
   4.32461031686285       0.329597925546960       6.141001793713476E-002
  0.243046007439403        4.16451416575768       4.221716613854463E-002
   7.89007996716808        8.13731881250480        3.90429895354991     
   4.17046090026900        4.50294916786846       0.124926982490379     
   3.72679772336069        8.04323191780602        3.82530794524399     
   7.80626047573064        4.17411611833419        3.79895609992516     
   3.83305310771105        3.78618530731020        3.84987478922105     
   1.91785957047831        2.05469343315659        1.93395124188229     
   6.05869029867327        2.24192210815962        1.92065749357675     
   1.94708806833293        6.06928233806815        1.97393435312326     
   6.03615285397209        6.25831859909697        2.02152556021976     
   1.97294553557243        2.04162426200613        5.78329390675514     
   6.03145067683768        2.24366296022384        5.78897630988985     
   1.96834463778939        6.05104241066169        5.76169317670482     
   6.04680462492330        6.23384627975362        5.80719494534580     
   2.26279279113346        1.60380848726512       5.461627935323463E-002
   1.59315167428273        7.93667950404381        2.28110529884840     
  5.339663000634024E-002   2.31439014841784        1.62872548561380     
   5.65004910234541        2.49311300456526       4.618594646716376E-002
   6.54883851480821       0.425008284391877        1.58912470117325     
   3.93878516247011        1.76880386775075        2.27945810259730     
   1.69139725181359        6.24997662542376       2.920687712991545E-002
   2.24588421460355        4.15874240242498        1.71028121182396     
   7.91888838122676        6.00836674165471        2.29085672624826     
   6.29292176343067        5.88011737776090       2.790796195060653E-002
   5.65577335517791        4.10049475399761        2.28681538163859     
   4.18548545867337        6.64596364339009        1.69103604673321     
   1.68710934016138        2.35154162641739        3.87291920144356     
   1.65822930280971        7.94898241167450        5.49767269199134     
  9.691108708371624E-003   2.19522615272500        6.06904795165105     
   6.42767575143687        1.95914449975311        3.88848427577239     
   6.37151725627533       0.327822460221536        6.08991645307384     
   3.87773085777292        1.72259016196856        5.48123675613616     
   2.34900561782217        5.82215949152262        3.85796599211528     
   2.30914292296480        4.17710711607861        6.04777897780630     
   8.00322866314887        5.97696794147824        5.56700335205168     
   5.83721168510143        6.68775828207788        3.87843152287065     
   5.58838945845633        4.10015658627364        5.47434060904589     
   4.12319476902556        6.45618967607778        6.02158158445526     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.492917636097     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.404732402470207      -0.263660550938549      -0.931777319966605     
 -2.600886359582924E-002 -0.147253218940626      -0.661825116230372     
 -0.183264858132415       0.161209925424402      -0.496038340719834     
  3.627957284012438E-002  0.243050585254371       0.220183738932685     
  2.836676215323681E-002 -7.592215329864163E-002 -0.986285227430365     
 -7.701170841252758E-002 -0.529713582481819       0.702133422666306     
  9.137495277372183E-002 -0.426121255391159       0.837876122950234     
 -0.396065882847416       0.393577650145095       0.663576060607689     
   1.06932768154393      -0.384509645680958       0.375672791638042     
  0.130007486367269      -0.118486634577385       0.576219574024906     
  5.842330814334620E-002  4.548051876612729E-003  0.169925758304644     
  0.237481049282747       0.233661591149373      -0.676852690856045     
 -0.347822648482157      -0.532191452396067       0.206542544364356     
  5.981514382856744E-002 -0.426269811145036      -8.332051096961879E-002
  0.394579593074085       0.193856572803232      -0.110928146395584     
 -0.267687193372604       0.227872334951165      -0.499430700919640     
 -0.217457025874955       0.282760529907464       0.181346823662517     
  9.618265105499708E-002  0.242081514772868      -3.444902113435822E-002
 -7.923215963555852E-002  9.103631961002495E-002  5.202030730134040E-002
 -0.298757586208678       0.232474061048679       7.981449302055059E-002
 -0.797032341220345      -0.447510891062721       0.398186222353688     
 -0.684980268922657      -4.623594012992680E-002 -0.193212902212501     
 -0.237139482887632       0.240217355713437       0.796315841918913     
  0.420581611812714       0.171310652657448      -0.346157355064328     
  0.163688429032180      -2.597875945242134E-002 -0.201102350147809     
 -0.101717789011777      -7.071682791035057E-002   1.04330661170496     
  7.272722833917233E-002  0.256332253017988      -0.102005503263090     
 -0.140265372544955      -0.274280415390419      -0.176120140747593     
  3.337951024493498E-002  0.108291675653179      -0.382980554242998     
 -0.107870846593776      -0.112152497490535      -0.249236550681945     
  0.569196992239872       0.516881795418707       0.345956485738037     
 -1.566040830231422E-002  0.356179491005987      -0.660285011650445     
 -3.036160085402775E-002  1.414140924484403E-002  0.240266553532451     
 -0.123473613589737       0.116515378268196      -0.161548641613668     
  0.130391885179715      -2.322363963254313E-002 -0.229346337025726     
  0.182946908734097      -0.507635363853519       0.374420499987566     
 -0.613953824446709      -7.564576226132612E-002 -0.580873762230629     
 -5.460825843248986E-002  8.986493672550075E-002  3.555562865467306E-003
  0.412678093540657      -9.368165776891703E-002 -9.653256452820920E-002
  0.214922790810570       0.411461135121154       0.588095218843701     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.0366446714116       -5.03959542748106        16.3431754167988     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.42385941204196      -0.376148119468020        2.42932148333894     
**************************************************
     Configuration num.    134
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.255466589348436E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11569972768406       0.403852181386383      -3.029621877688907E-002
  3.564849043150731E-002   8.12407598976662       1.779971646614753E-003
 -2.660093393241420E-002 -2.907511890360159E-002   7.64934130979786     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.152776142160905       0.177773482600942       0.103369635938262     
   4.32171831802842       0.325795907538931       6.040052832698284E-002
  0.241838224148294        4.15224619074538       4.347542497693257E-002
   7.88097854100873        8.12776687332608        3.90144733684150     
   4.16578727750099        4.50889117250123       0.125521478064488     
   3.72683078907406        8.03614648440870        3.82849985985582     
   7.79645864048669        4.16716184009897        3.79678557181642     
   3.82849225140170        3.78404516189710        3.84856035923322     
   1.91621692355286        2.05765142424851        1.93632216160503     
   6.05584272804201        2.23068801243594        1.91758673404883     
   1.95003943745777        6.06719172579035        1.98298924901938     
   6.02469748293993        6.24533822841907        2.01488746527866     
   1.96471886534075        2.03809563990427        5.78083158577262     
   6.03071594137017        2.24534742063622        5.78514915181775     
   1.96632509642673        6.05311191707373        5.77058413600576     
   6.04710495508051        6.22733012882822        5.82032963720274     
   2.25426594946298        1.60389676278517       4.945431767811800E-002
   1.59256905979223        7.91629221184141        2.28369330805457     
  5.350822376823653E-002   2.32963477598754        1.63350868913750     
   5.63181264882219        2.47395214613146       4.802372092264096E-002
   6.54101457653155       0.406137458995556        1.60671565618061     
   3.93208662690703        1.75051099081864        2.26251632969373     
   1.68417796367306        6.25480631300482       4.424357814554558E-002
   2.24527137611892        4.17650566697759        1.72523560355713     
   7.92686633867074        6.00731472178759        2.29347882351096     
   6.29453111374962        5.88244944263661       1.870021897595393E-002
   5.65755230942616        4.09315787615133        2.26977729906938     
   4.16406978750921        6.64074543236420        1.67701820902826     
   1.67806301015290        2.34365297691932        3.90197027718819     
   1.66188177028693        7.95026673421035        5.49155686900535     
  3.382061327327434E-002   2.19301486135626        6.06544322775101     
   6.42791974045157        1.96244540151417        3.89048717381718     
   6.34137725888062       0.339735638428534        6.09341761411601     
   3.86044379380886        1.72463597940940        5.48497728149756     
   2.35716925923665        5.80639425737787        3.85192796694437     
   2.30868814995698        4.16225436685400        6.03754308141344     
   7.98540408262674        5.96510922056134        5.56587489527299     
   5.84011421332161        6.68137090205414        3.87455584746953     
   5.59425629637721        4.09703521895487        5.49552040989880     
   4.11955942686749        6.44694652633025        6.01895740420064     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.482864874721     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.418754000140389      -0.286157092801056      -0.902737367047833     
 -0.132250547750848      -7.213320146252165E-002 -0.731569613085784     
 -0.109131620922498       0.293772361364302      -0.536469033346012     
  5.432261580415403E-002  0.220358341784746       0.195222990512549     
 -2.111874132532520E-002 -0.191003052471622       -1.05776868443460     
 -7.676649434118885E-002 -0.515945317090343       0.727895829095592     
  0.146067216648142      -0.343955319355006       0.861017041166211     
 -0.371144010363897       0.366599012662498       0.765427579344668     
   1.09833250189349      -0.432810779292157       0.392278557278304     
  7.785188563782312E-002 -8.800596311844323E-002  0.588577754191009     
 -2.475182383207458E-002  3.269041076679447E-003  9.292721038882897E-002
  0.427685508111178       0.319607473079471      -0.566819939431837     
 -0.157953178852938      -0.566276155138451       0.409859878421021     
 -6.192269266211074E-002 -0.454786825727648       0.119229576509304     
  0.425144852087255       2.219169021048818E-002 -0.186419399888579     
 -0.387256756138562       0.280637202968317      -0.821048333028093     
 -0.257805098864195       0.280452202272112       0.276588706040434     
  2.019989104387005E-002  0.509978515180019       2.630376432347806E-002
 -9.145626520967194E-002 -5.754020943214222E-002  6.074707871932451E-002
 -0.177062950754964       0.298725056915681       5.765524565480920E-002
 -0.704681750788699      -0.333572506902509       0.278785307777016     
 -0.707108022712476       6.729633069014308E-002 -5.403749013414918E-002
 -0.245924060942318       0.169623599086781       0.533908277369251     
  0.479107955007442      -0.184979315925145      -0.434639486409477     
 -8.232532650922893E-002 -5.600129727364778E-002 -0.247925389527156     
 -0.114132726293064      -9.076035269910769E-002   1.24252613781249     
  2.909468272870515E-003  0.283261475795079      -2.289606913299159E-002
  6.724253042611200E-002 -0.356506006511952      -8.370535729872114E-002
  8.604186858333288E-002  0.140596614556526      -0.921515089871960     
 -0.141880591793440      -0.224780372882959      -0.172678758996288     
  0.230823852859543       0.503658750982212       0.468671844038607     
 -5.210388138624244E-002  0.356359907254145      -0.768712571072189     
  0.147149172534567      -0.143975432952132       0.227712677140370     
 -1.351693770635927E-002  8.864204700552616E-002 -0.261197222888560     
  0.125534848227880       7.153576619614861E-002  1.761541735893625E-002
  0.146176304876841      -0.244772687285772       0.496922589169616     
 -0.437888713597037      -7.844199760092308E-003 -0.530562405179945     
 -0.136791008739526       3.545290144142264E-002  6.334961734627598E-002
  0.342065122159611      -5.520880852252150E-002 -0.237101475997107     
  0.224122821550132       0.395020871017542       0.629281934054213     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.55160942915427       -2.17938072819286        15.8695185666250     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.49750596462687      -0.417496259232494        2.96167538583332     
**************************************************
     Configuration num.    135
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.255466589348436E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16937701570649       0.399239650159988       7.161095220747977E-002
  3.574221148650365E-002   8.11207863564462      -4.051426698677765E-002
 -2.681008967054877E-002 -2.930372846980842E-002   7.70948595108692     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.135284612701889        8.05426986209141       3.641903656127665E-002
   4.17643470484404        8.08984772394768       0.125529783016536     
  0.239461115089250        3.91818561565338       0.127190282827820     
   7.77019641270050        7.73947891915458        3.98314100290336     
   4.13407618603794        4.10087943448377       0.101904190986152     
   3.69752143303729        7.65537238352480        3.99342221813533     
   7.64317518103695        3.79237557816498        4.00188572217716     
   3.71286377941103        3.55172821453442        3.95788130993642     
   1.87904474043191        1.67797109278217        2.09624007494164     
   5.97397519201604        1.91033666774137        2.07528663237478     
   1.94862573592127        5.79881529547823        2.05965529766181     
   6.02403278238329        5.95292148495953        2.03175567653563     
   1.88396810277690        1.73906878848575        5.86523823653408     
   5.96202273971857        1.87118937662317        5.96203072105518     
   1.91759353608121        5.79707693205463        5.87480841029507     
   5.96859975263422        6.01033505778164        5.99838025804534     
   2.16837591296471        1.41402026146657       8.337031926837610E-002
   1.48801674142777        7.63715404260128        2.26736589361604     
  6.416211803996025E-002   2.05295925668521        1.76062833883969     
   5.61381545278367        2.12844459215523       0.132213998880851     
   6.36484112102668        8.14731557813878        1.68455393240286     
   3.80894421491003        1.27683092437269        2.34951663759271     
   1.53606749295369        6.06983322890881       4.953800974465877E-002
   2.30964817589983        3.91096686294737        1.71140750067413     
   7.89740857234916        5.62378832623575        2.37279543158112     
   6.19819459775394        5.48628069223365       0.155419254229876     
   5.54942021279826        3.75418629584135        2.41884100531007     
   4.07578497571169        6.23467233725591        1.74147046443384     
   1.67582706028134        2.14838345927245        3.97518414995379     
   1.49565379052493        7.67159378460648        5.52476076579937     
  1.166255118127128E-002   1.99750297790004        6.19941385375508     
   6.33185985967728        1.64892886053250        4.00184476429327     
   6.33804230665457        8.14507541823696        6.22472986477772     
   3.77869518212645        1.52941797154551        5.55793799004077     
   2.27072649097671        5.52321711497668        3.97772441306611     
   2.24228829281200        3.93297653475668        6.20354250387403     
   7.92591961745148        5.72976474142848        5.65999006219256     
   5.76585524122582        6.36419620001018        3.99834577241675     
   5.65903546465452        3.73217181369892        5.60919244578688     
   4.01933236767565        6.24973437064162        6.14772627552800     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.600432919513     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.322765849242629       2.660741698026953E-002 -9.068046810400042E-002
  0.288653528088623       0.434966405473008       0.211184127761314     
 -0.198986786564288      -0.299115165733229      -0.512247389570141     
  0.465067394745647       0.284927646190026       0.164800461076816     
  0.123225548249274      -0.192408000816800      -6.151980271304754E-002
  1.860746422062043E-002  0.258629270206395      -0.155106764925140     
  0.395376717540163       0.162636423690570       0.623083103961514     
  0.182950818236007      -1.844558971229238E-002  0.387793639197969     
  0.726210331707155       3.157184978745365E-002 -0.444927845393863     
 -0.219586684390082      -0.592054415036705      -0.242035729531498     
 -0.167922281804894      -0.299580853839976      -0.672538839696387     
 -0.731402788373684       0.143602145026287       0.215845598296221     
 -1.822437997591585E-002  1.371846757708666E-002  0.167893884940375     
 -5.778400379429531E-002  0.521573063297398      -0.521832643286559     
 -0.532773848296072      -2.395883641854047E-002 -0.113545701784804     
  0.597758885008089      -0.439950668544826      -0.836185088811212     
  7.456489416363173E-002 -0.260544409314092       0.538735081795115     
  3.800146261107371E-002  0.233303275832409       0.363013810901712     
 -0.733894522113120      -0.100475656530332      -0.149644536320691     
 -0.325728087638174       0.183155103198635       0.584366548933607     
  0.330465144564854      -0.139598514148177       6.782703239849761E-002
 -0.470359135258216       0.479443520002499       7.104968991275504E-002
  8.295318604485204E-002  1.252877844624150E-002  0.732786458999139     
  0.128379877284397       0.128033271721406       2.656416838262406E-002
 -1.008595438076207E-002  0.186415952209609      -9.740965328104834E-003
  0.155271734147466       0.169435104182082       7.528339874358944E-002
  0.170121389675789       0.106634177144868      -0.143170075068623     
  0.229676535106659       5.295490574374560E-002 -4.296989213356133E-002
 -0.336077925014948       4.612031009416331E-002 -0.292750238215554     
  0.189951785069873      -3.679773476199217E-002 -3.565082564329184E-002
 -0.294042019188534       8.649491683735289E-003  5.558232073943555E-002
  0.281752054602458      -0.223315573756566      -4.613784613535308E-002
  9.192281553904569E-002 -0.594034776256242       0.124761978085673     
  8.804482410335823E-002 -0.461135923395670       6.338357081035355E-002
  0.209549841820600       0.226858334297536      -0.364043713561102     
  0.278567325761027      -0.168042866699579       0.193886648099939     
 -0.604207322573770      -3.626511264099683E-002 -3.394071401896623E-002
 -8.437883518475699E-002 -0.150724959856072      -0.202457252853209     
 -0.393333179434380       0.452970134861080      -0.152544940804983     
  0.388703673939853      -1.853993602598628E-002  0.442794314772463     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.6023215117423       -7.33349306681264       -10.5307949276437     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.41631607196169        5.92294263429343       -4.89570765770098     
**************************************************
     Configuration num.    136
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.247835662404455E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16939411264780       0.395022009428244       7.626256748288171E-002
  3.576291616999071E-002   8.11373001868541      -4.440264668006837E-002
 -2.680703487008916E-002 -2.930038953867106E-002   7.70860751533684     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.131449967816923        8.05756784900913       3.598001005944886E-002
   4.18514179712491        8.08559185082478       0.121549526146832     
  0.238899654201777        3.91100258567387       0.124475793878526     
   7.77105638391137        7.72727891108693        3.98519531628914     
   4.13600424642318        4.09539725838691       0.100978773805756     
   3.69684114944678        7.65015599272065        3.99270924483367     
   7.63909730398500        3.78635920837627        4.00404441212107     
   3.71309903258460        3.55099804219562        3.96350999628390     
   1.88080334775521        1.67486665959289        2.10907427590543     
   5.97366109333230        1.90370806760735        2.07355184769075     
   1.94957664955777        5.80119135359865        2.05563196372226     
   6.02803807890813        5.94481402278719        2.01865868280996     
   1.89035074528223        1.73745251572868        5.86401153489302     
   5.96040010744600        1.86282382433616        5.96522424022504     
   1.91452394019602        5.80147312771796        5.88154000940576     
   5.96731386078988        6.01062707784246        6.00581043843189     
   2.18425719196978        1.40493137173967       7.393678103368469E-002
   1.50083171830416        7.61793408288108        2.24433023740623     
  8.626850314622334E-002   2.06238131037172        1.74120537243268     
   5.59437393284200        2.11419874548998       0.130731255782558     
   6.34730528674910        8.13956617756420        1.70440087459221     
   3.79222109835320        1.27103822577041        2.32655343163438     
   1.53351173802610        6.08564099687727       4.889688443503073E-002
   2.32403578240747        3.91581198449455        1.72330160711673     
   7.90417452984062        5.62240185355868        2.37446199916804     
   6.20546233058986        5.49520001753080       0.170158256875967     
   5.52382735593186        3.74795734529837        2.40355259232189     
   4.07193323649836        6.23927804721407        1.72980220811517     
   1.66840420031774        2.12157935829446        3.97870132399177     
   1.48099506219786        7.67440039209409        5.51152803539751     
  7.619492439289947E-004   1.98979758676177        6.18156688645295     
   6.32926522012448        1.63132169210585        3.99377627622487     
   6.34418746496328        8.12103890525772        6.22324050244026     
   3.77871671564064        1.52927867332591        5.56966364636990     
   2.25246480564046        5.52664332887918        3.97153712278983     
   2.23287725571881        3.94275328948770        6.18924232930221     
   7.91206023626946        5.72485785758525        5.63861023686152     
   5.76363707414259        6.38622469398278        3.97682628376676     
   5.66786662057245        3.72491639309857        5.60676192147713     
   4.03588798146910        6.25281799466880        6.16026294780176     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.528581019214     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.218343450646208       2.387660556386960E-002 -0.116277543390297     
  0.145030536917540       0.456002812049701       0.317671230162249     
 -0.115444435592819      -0.225479902629181      -0.499074121697007     
  0.495621221223649       0.302911870368827       9.912600366755236E-002
  3.495708441466228E-002 -0.191359721543976       5.230545214495266E-002
  2.377780972844763E-002  0.296818748911336      -0.299315516555551     
  0.451061921734200       0.148772472558223       0.607977172493013     
  6.094020994994991E-002  4.035583503262958E-003  0.266860219034773     
  0.886793256409503      -7.285341358641265E-002 -0.744226523348398     
 -0.349704629704135      -0.631334345275904      -0.195191487505173     
 -0.100462190672484      -0.461596314693795      -0.707617857902762     
 -0.831601733891513       0.321596488748209       0.532807989989215     
 -0.222850838945373      -7.231296791008669E-002  0.258455591980781     
  3.432602876674332E-002  0.331552630104594      -0.623379530603657     
 -0.561204833608149       8.550417423181096E-002 -0.332804222772730     
  0.706333150928181      -0.401598406255874       -1.00289508557721     
 -9.497463381440513E-002 -0.174987178322659       0.556636362122399     
 -0.108155144775295       0.576980041940824       0.490304578675347     
  -1.00454643039507      -0.106725871204657      -9.556034960233399E-002
 -0.174491388780971       0.203233371240140       0.575597594949406     
  0.456940077748241      -5.575253927044393E-002 -0.118272497205631     
 -0.349702270524827       0.458879330236422       0.340875500829555     
  5.208060505260492E-002 -0.153646153722313       0.606972798781242     
  8.761511140514487E-002  6.346852835674129E-002 -8.567305752483269E-002
 -7.245718534355038E-002  8.490966106506904E-002 -4.900150381353905E-002
  0.198039517194963       1.915120011287392E-002 -0.229472804870085     
  0.294812804249303       9.835262562923740E-002 -6.605172625726038E-002
  0.279393131521792      -3.579948722368240E-002 -8.853182580473804E-004
 -0.274154481436720       0.160782335379163      -0.286478866183469     
  0.288673966447296      -0.109957199292791       6.811229549126033E-002
 -0.193154786322245       5.769693704253209E-002  0.177570823273983     
  0.244847808843050      -7.002859266457510E-002  6.216323695371309E-002
  3.532178967071731E-002 -0.317538397437855       0.137893166497558     
  0.171808795177049      -0.443225161295530      -7.255464985201641E-002
  0.343554165899951       0.203684700617541      -0.170948802979544     
  0.320048601693194      -0.269119195778884       0.308465216659314     
 -0.586563369942884      -9.183929358058163E-002  9.252144665642451E-002
 -0.151959200347619      -0.342311585673910      -1.863645958176017E-002
 -0.438830302885122       0.492873867922057      -0.128620042984541     
  0.224767091116170      -0.120516628638982       0.296623764710996     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.7874049456407       -6.30572328079317       -8.62134644581731     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.38637401711214        7.35565002625848       -4.97654047767293     
**************************************************
     Configuration num.    137
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.247835662404455E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16793813962819       0.391591225205799       8.108022579510049E-002
  3.577952333237681E-002   8.11520045512102      -4.733652796600610E-002
 -2.680277758634235E-002 -2.929573627982248E-002   7.70738329454379     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.127398274518842        8.06062596848829       3.576751098389853E-002
   4.19346238587937        8.08215493869277       0.119197577754072     
  0.238359100999417        3.90327269728256       0.121445907927211     
   7.77109172382464        7.71701268138185        3.98854428536533     
   4.13729007018212        4.09014091915763       0.100915191054169     
   3.69608783857918        7.64573403783272        3.99245861139299     
   7.63460577562469        3.78092507370386        4.00772887389166     
   3.71261922202092        3.55017897196822        3.97012320185961     
   1.88670693619936        1.67213400837379        2.11966747317366     
   5.97161069356604        1.89500461935799        2.07048143889463     
   1.94943823320635        5.80215090867275        2.04927490079962     
   6.02749363521699        5.93852547371145        2.00818814373673     
   1.89608073726894        1.73527350741506        5.86420601506588     
   5.95839838783153        1.85640458299351        5.96631480314040     
   1.90868633351176        5.80653915620628        5.88713153643356     
   5.96915893855869        6.00936117786721        6.00905870731875     
   2.19610458659504        1.39426801793743       7.162283923553932E-002
   1.50795852608528        7.60661314836032        2.23005960825487     
  8.970820327495106E-002   2.06906161497213        1.72191631628513     
   5.57202760477847        2.10644677416947       0.138482883916173     
   6.33520224596621        8.13156502430806        1.72187362983930     
   3.76997294646859        1.27478164541849        2.30914957264919     
   1.53126430193253        6.09979425865548       5.732587381146845E-002
   2.33804554187319        3.92092508890656        1.73458027414171     
   7.90863577126558        5.62265927089977        2.37661309165502     
   6.21428322181715        5.50461490694426       0.180501064292699     
   5.50489095023203        3.74208719872826        2.38638859241313     
   4.07222975138160        6.24267034290146        1.71921047045138     
   1.65591362051012        2.09859390423283        3.97889207741339     
   1.46920949381124        7.67635144335979        5.49941221603324     
 -1.226836151925552E-002   1.98151095982937        6.16700734584952     
   6.33056827540708        1.61424843315437        3.98910074134402     
   6.34880294990802        8.09488410996366        6.22282489781191     
   3.77771285938180        1.52368168829984        5.57994058316573     
   2.23851254158962        5.53257929335489        3.96474655831466     
   2.22807004715604        3.94880322966084        6.17839418808439     
   7.88796342367112        5.71848305773791        5.61925388745494     
   5.75704280937301        6.40171829399979        3.95713990813225     
   5.67010411459421        3.72680343612434        5.60378189046427     
   4.05469944522195        6.25420148347803        6.17836603495525     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.476403050692     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.132174851940615       2.991982984043865E-002 -8.001848152666952E-002
  3.848903060769941E-002  0.444010776433924       0.388962688407624     
 -8.177677894548831E-002 -0.165536767262424      -0.426406641561248     
  0.518521824260225       0.311872254266966      -1.273343823499261E-002
 -1.199907174088308E-002 -0.144177540974129       0.158172066341308     
  1.732874027085264E-002  0.300883036883030      -0.413360283274555     
  0.485566804683709       0.135353607185020       0.507043584404815     
 -2.339463777811816E-002  5.633313506676642E-002  0.119958648364449     
  0.679278178672064      -9.802134771944833E-002  -1.02521439029599     
 -0.387692291105839      -0.573509508110341      -9.399502403247445E-002
 -6.483752571529795E-002 -0.524234295254456      -0.670663831352802     
 -0.823427533348181       0.441358787628821       0.807221794675221     
 -0.429832366052931      -0.140383935930393       0.315054831276832     
  9.785169973200049E-002  0.198371753544908      -0.618248676575117     
 -0.531919318688607       0.140984596166173      -0.465657918141477     
  0.696192143319372      -0.391714706652884       -1.06416806984534     
 -0.237205977371790      -8.429076128512181E-002  0.484078135364884     
 -0.193697974601962       0.804801078224295       0.574257374057858     
 -0.985475231344244      -0.137401709262038      -2.671167199585620E-002
 -2.150673480276501E-002  0.159508291619154       0.376203277425453     
  0.509042400083513       1.756446739576726E-002 -0.281062724187189     
 -0.110799742242251       0.384575963361848       0.591923101558086     
  3.328616887639049E-002 -0.302776753218014       0.365110857930450     
  3.371846150542332E-002 -1.717704343148055E-002 -0.179909809675339     
 -0.143031410434693      -7.203769469386996E-003 -7.059161225319918E-002
  0.237419064712809      -0.115555324217726      -0.507656471312853     
  0.355545689107006       8.098577492099379E-002  5.550861001431172E-002
  0.275551207411915      -8.696460751987925E-002  3.483832042361252E-002
 -0.180657270733348       0.260833187022176      -0.192047982882410     
  0.373131123861931      -0.172770641092055       0.188602631811022     
 -7.688685121722758E-002  0.100836577327607       0.275142598290804     
  0.161906339785703       7.910472631776475E-002  0.158252105397598     
 -2.868469287438116E-002  6.313081137852079E-003  0.146828181418681     
  0.249008002173806      -0.400052021020878      -0.186432597392079     
  0.447921090085283       0.167231012573117       2.568989121780862E-002
  0.307134601188562      -0.321094291295371       0.376069151853818     
 -0.452018674364038      -0.137842879692847       0.200086655279900     
 -0.206606091049842      -0.480133706469007       0.143288929055495     
 -0.459998287887081       0.399987536193362      -9.632937603356970E-002
  5.661640109529394E-002 -0.184723032619085       0.132988929847623     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.9766089076337       -6.03734208854116       -7.04091884079455     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.64195134777741        8.74720152483419       -5.20904517286155     
**************************************************
     Configuration num.    138
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.247835662404455E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16600183554320       0.388201684447532       8.506928179371734E-002
  3.579523519915401E-002   8.11675086328116      -4.991030477932885E-002
 -2.679671132820301E-002 -2.928910579169092E-002   7.70563888665567     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.123465918577111        8.06403659900254       3.545188799343061E-002
   4.20174060025712        8.07970807800660       0.117579931743652     
  0.238092605043942        3.89531009633407       0.117707227731082     
   7.77125432714820        7.70807583333557        3.99112198629243     
   4.13809218105721        4.08436709663528       0.100973967245242     
   3.69605933329805        7.64189063375739        3.99144682569270     
   7.63087109462011        3.77599188608529        4.01129832602329     
   3.71180463988967        3.54915331352158        3.97637858270156     
   1.89550654278189        1.66969054704102        2.12462821743094     
   5.96897046401274        1.88439494530139        2.06590145511977     
   1.94985962095322        5.80043583468705        2.03982075222452     
   6.02280149783550        5.93410069733424        2.00130728338288     
   1.90015684913408        1.73153665487602        5.86487064466185     
   5.95691830633698        1.85091148704051        5.96384419937772     
   1.90100858350794        5.81257899139737        5.89048106092546     
   5.97373387059502        6.00711149569182        6.00577106735353     
   2.20259436331642        1.38329919518641       7.746779784617236E-002
   1.51051420462542        7.60698025844016        2.22475164492263     
  7.450031420279157E-002   2.07251760194077        1.70234925372545     
   5.55030238710390        2.10243475477422       0.150738838093119     
   6.33029244240757        8.12485249337087        1.73357267951956     
   3.74574800295231        1.28432993987015        2.30078527351155     
   1.53033152706241        6.11095545357850       7.100818727229630E-002
   2.35125286995083        3.92495863156946        1.74450249865423     
   7.91121699932888        5.62156095115915        2.37775599949039     
   6.22405504118341        5.51151081902086       0.183189592195442     
   5.49296060513559        3.73597613129856        2.36726434637838     
   4.07535005529027        6.24426146581626        1.70844879306386     
   1.63907495390432        2.07882388371705        3.97879698257456     
   1.46177145461826        7.67663524105076        5.48877262506428     
   8.14182574812574        2.36063642699007        6.24160248829295     
   6.33465461051290        1.59902829344830        3.98626745107796     
   6.35108495755098        8.06990419721544        6.22278074526969     
   3.77986160384171        1.51181692845804        5.58568185019440     
   2.23204365511039        5.53940982568313        3.95816169776908     
   2.22737002404302        3.95029970730119        6.17454087499726     
   7.85649652413941        5.71037968824792        5.60126782657751     
   5.74692149917148        6.40624038119667        3.93972940912027     
   5.66519731927028        3.73767804091527        5.59952905187483     
   4.07210242364405        6.25344444449904        6.20019217297460     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.468606094648     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.659745407873667E-002  3.365130615166095E-002  7.388173496691564E-003
 -4.028001752483611E-002  0.400385951087424       0.417869892171787     
 -0.107155251913146      -0.122962135358129      -0.315298985719750     
  0.529684020079326       0.322872230576381      -0.153577761214335     
 -1.729219346452144E-003 -5.860362247281594E-002  0.229908830305040     
 -8.148922682891713E-003  0.283425973443144      -0.483572644459798     
  0.488161167884994       0.106596133878193       0.348778589991094     
 -6.316322826334030E-002  0.105050493386636      -2.419380656869056E-002
  0.163167451719294      -6.062481683814992E-002  -1.21064004234315     
 -0.346203696773763      -0.425646246101473       3.354975310645267E-002
 -7.712699724147927E-002 -0.404918405803794      -0.540921794477927     
 -0.726014696357247       0.464315721292522       0.928179319537273     
 -0.564546209205603      -0.193743320877631       0.349435221680715     
  0.113024484333882       0.145507750201628      -0.541061598845829     
 -0.433053280128659       9.927138347170580E-002 -0.505512501547940     
  0.523964265466011      -0.414870613976700       -1.00671471275063     
 -0.329973074841032       1.878397209573090E-003  0.326674416787557     
 -0.209720952464591       0.804447070496677       0.600915679797451     
 -0.721011986892379      -0.182615739523881       5.717551671760507E-002
  0.109270597453416       7.243239946038341E-002  7.709729559141948E-002
  0.495187147186685       5.375211585267237E-002 -0.395142865613721     
  0.228868858602139       0.278695428061676       0.775569621423770     
  1.364689385257931E-002 -0.411679671140283       6.372529962972508E-002
 -3.756224769809165E-002 -0.100321816692497      -0.245047501508451     
 -0.210942676953769      -6.777892863115097E-002 -6.896881739770366E-002
  0.268028527013597      -0.202791875797522      -0.652747635036883     
  0.357449171103698       6.194175004787020E-002  0.206767164180712     
  0.236711258635974      -0.102872013730819       7.451372115176380E-002
 -6.686892366511121E-002  0.344499112443307      -0.103891167150352     
  0.423333689790395      -0.212451998315470       0.304492942262013     
  1.726876314681200E-002  0.136103725658133       0.342328696332683     
  6.417258209733986E-002  0.198544126974269       0.235035517760544     
 -7.566931720432098E-002  0.304407835404922       0.135178841832552     
  0.253704207541412      -0.333461283325386      -0.249502778831801     
  0.498999205639985       0.124077681968592       0.191127976549461     
  0.243425819970385      -0.303519403677376       0.372484426029385     
 -0.175078093283107      -0.167373185931715       0.262821563362250     
 -0.234796839554761      -0.534578697899876       0.273713173843827     
 -0.442708527142405       0.194677581211663      -6.756549303404986E-002
 -9.027973860109841E-002 -0.205970600195106      -4.102016068692664E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.2513204932212       -6.91609648810261       -6.09354578940579     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.13213377010894        9.85762780538404       -5.43309177407830     
**************************************************
     Configuration num.    139
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.247835662404455E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16388459306845       0.384871835501141       8.924107581433015E-002
  3.580910571745337E-002   8.11797626137392      -5.236418203825500E-002
 -2.678784616038155E-002 -2.927941606390672E-002   7.70308962674587     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.119343607386991        8.06752566769706       3.548887745548847E-002
   4.20958247892799        8.07816454236577       0.117250019194548     
  0.237999287723560        3.88757672851900       0.113200420218279     
   7.77120759210703        7.70004784002358        3.99320322740598     
   4.13849526941813        4.07873780091182       0.100952905457886     
   3.69620550883121        7.63864112436454        3.98963185703175     
   7.62785181531644        3.77129051040965        4.01515180741973     
   3.71091436322168        3.54791729065745        3.98229506210666     
   1.90507933200930        1.66649560007081        2.12427767602442     
   5.96500782942533        1.87233249258147        2.06037713462448     
   1.95079384201295        5.79707457526946        2.02818306487586     
   6.01465105957290        5.93163122703391        1.99844251922579     
   1.90116910892359        1.72687091922480        5.86692994752526     
   5.95588490094184        1.84608835259398        5.95796989249084     
   1.89148442601229        5.81972591842567        5.89055168338056     
   5.97992752308603        6.00265825797526        5.99776204464521     
   2.20348578233707        1.37348655974700       8.826374528075824E-002
   1.50870952482017        7.62018911815987        2.22782863770805     
  4.490225146192275E-002   2.07301951005212        1.68536113363525     
   5.53101866822029        2.10164822536858       0.162384414496698     
   6.33331424156534        8.11932081254712        1.73645729934774     
   3.72684436060201        1.29727344432752        2.30555620375260     
   1.52932420526230        6.11607528153250       8.773625428975385E-002
   2.36172737561894        3.92546898509648        1.75398392018339     
   7.91131924655698        5.62042279267280        2.37778089689944     
   6.23770395708902        5.51461328416826       0.178297832028665     
   5.48761094490919        3.73055993337531        2.34889234029994     
   4.07997689587169        6.24435298709542        1.69860581278394     
   1.61994837024335        2.06546203559865        3.97893767020979     
   1.46155481698066        7.67159743465791        5.48237057939687     
   8.13170938052845        2.34973446448863        6.23927807826017     
   6.34004914212111        1.58841010498311        3.98663879750089     
   6.35086362797067        8.05088294520588        6.22369236485015     
   3.78629737993821        1.49575013925433        5.58600380800202     
   2.23300577491637        5.54761254001134        3.95367357223346     
   2.22975218537012        3.94594068281352        6.17709860818359     
   7.82264927237268        5.70001746141005        5.58567935211656     
   5.73423454377334        6.40074230146151        3.92487411701285     
   5.65334847086753        3.75150299099510        5.59446477674851     
   4.08879596178685        6.24870804534080        6.22131284617118     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.498890092465     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.184337938139445E-002  2.403516184603249E-002  0.114249302573621     
 -9.116842248109278E-002  0.339484964866999       0.389302089501733     
 -0.165674391271874      -9.668896846792967E-002 -0.185310060378735     
  0.523022236998849       0.337931571036492      -0.291841527663298     
  4.569630902037414E-002  4.425656992479033E-002  0.262603176037296     
 -3.748745900423857E-002  0.260179575469887      -0.498927199276768     
  0.465787553606709       6.616366874769455E-002  0.156542301834135     
 -7.415220110352175E-002  0.134504430423298      -0.142357359986227     
 -0.469454110625214       2.055594859840303E-002  -1.24909679296545     
 -0.251706316614769      -0.194564108257897       0.176732725778279     
 -0.128682180252507      -0.158190848015959      -0.315838097020124     
 -0.543261601693615       0.388029590289340       0.861994212166127     
 -0.569046888141299      -0.211664006535305       0.319270881707261     
  7.815590270460145E-002  0.143462106989634      -0.425961608489621     
 -0.261864775553249      -8.543163961102650E-002 -0.445381194972926     
  0.210354585625953      -0.437314755182341      -0.862251175336937     
 -0.356827311466364       6.297858761904036E-002  0.156128826127839     
 -0.160094489521508       0.576544033632662       0.564175261418212     
 -0.341199458850840      -0.228415899384858       0.123839268306174     
  0.199192960107488      -3.972893097491094E-002 -0.205439376799910     
  0.425222785041656       5.637642525938130E-002 -0.436384072249524     
  0.575109159843197       0.164989503297410       0.843371821231038     
 -4.807594120869815E-003 -0.455505802989160      -0.252713636406963     
 -0.113711137219063      -0.144546502761779      -0.286875908165882     
 -0.261472153728241      -9.371799061311299E-002 -3.379094218515288E-002
  0.257405799672697      -0.230898770217774      -0.619349793908800     
  0.320811809824428       3.413391112727221E-002  0.352929830957222     
  0.171742261806322      -8.930708579727784E-002  0.103154525062016     
  4.969074719788415E-002  0.388774653744552      -4.444149455619473E-002
  0.408516272087034      -0.177020220814844       0.383085504020638     
  6.298084305313678E-002  0.148465820215192       0.379056989956527     
 -1.734710054355204E-002  0.253126751014915       0.257060297954453     
 -8.803558178415312E-002  0.500044463944985       9.726982740195080E-002
  0.155000410929204      -0.259820123153131      -0.252333425870382     
  0.491429521253629       7.595758408539433E-002  0.280693858798151     
  0.147174786424476      -0.202216993213594       0.309802986910747     
  0.234934594699722      -0.174618809327106       0.267767130249473     
 -0.223930870449552      -0.508786939740613       0.379834055637004     
 -0.384944011189165      -2.672659669125169E-002 -5.185879103330007E-002
 -0.234102060241178      -0.180848362906092      -0.180942723548952     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.3802309334456       -8.48619327893872       -5.64923410164735     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.72328858966501        10.5020364882273       -5.79400431999620     
**************************************************
     Configuration num.    140
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.247835662404455E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16089982559598       0.381638319747850       9.260501402074015E-002
  3.582138034075586E-002   8.11885754576914      -5.479330788783721E-002
 -2.677896595727895E-002 -2.926970990239612E-002   7.70053604330415     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.114646686155955        8.07086941818278       3.599347715049353E-002
   4.21707726551290        8.07702003529830       0.117405709476982     
  0.237345445651185        3.87994236408291       0.108407309372028     
   7.77081308846455        7.69260055334342        3.99415878110968     
   4.13856360461946        4.07384882575485       0.100893085492218     
   3.69549748795776        7.63510254562217        3.98633409443703     
   7.62436717077504        3.76667954473025        4.01920214550286     
   3.70893054287078        3.54651116169635        3.98827678378342     
   1.91102202308024        1.66269921318108        2.11768505303658     
   5.95893819170863        1.85959504146004        2.05488529247075     
   1.95103734781169        5.79267081472721        2.01473968439314     
   6.00292106568256        5.93015378622539        1.99730130576955     
   1.89763731959322        1.72064377245090        5.87039338858920     
   5.95465093517727        1.84182217374479        5.95000965083803     
   1.88089247967317        5.82605965685830        5.88838956840332     
   5.98624758726002        5.99574365764802        5.98530441164452     
   2.19741975236676        1.36548442072593       0.102753870555390     
   1.50226441943542        7.64100231156253        2.23837197800331     
  7.696622331200740E-003   2.06813946535970        1.67170364151205     
   5.51495728922030        2.10187186138201       0.170129851115335     
   6.34388804451606        8.11357506004181        1.73061103565712     
   3.71772629877958        1.31386533772914        2.32528114872815     
   1.52923619761515        6.11441075846254       0.101172477840128     
   2.36875076002153        3.92088706894459        1.76113498206200     
   7.90724289804089        5.61754966363894        2.37504684231089     
   6.25444852533123        5.51494350633754       0.165572373233594     
   5.48933022308510        3.72601320888434        2.33195070261808     
   4.08640592062068        6.24279974861727        1.69232182353690     
   1.59886516619071        2.06005764198672        3.97799034852528     
   1.46683523695138        7.66365458990288        5.48119456699580     
   8.12355343621848        2.34131093130594        6.24023392835420     
   6.34561653961161        1.58225494966789        3.98907384006473     
   6.34912472868146        8.04026843049733        6.22552976731052     
   3.79245918580567        1.47759820777336        5.57996560869536     
   2.23889693812942        5.55716187967187        3.95060385471061     
   2.23393388497696        3.93906700157764        6.18471198960322     
   7.78984024422393        5.68813903904871        5.57341947437600     
   5.71880003856851        6.38558462480363        3.91441474360725     
   5.63581122692294        3.76755640942875        5.58794465415978     
   4.10142325608079        6.24321439741507        6.23884394437128     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.546971003896     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.322281686211076E-002 -1.269458705128641E-002  0.213765461321244     
 -0.125746543585742       0.274799037051666       0.314589401643798     
 -0.238635213052269      -7.857334559045888E-002 -5.068519705502667E-002
  0.494512853002544       0.358561394697234      -0.410681367171889     
  0.110704368930214       0.144809306943688       0.262973678926583     
 -6.567148316272642E-002  0.249623058074240      -0.464211767338954     
  0.424416965248408       2.401025750287779E-002 -5.220975988978321E-002
 -6.706951554438276E-002  0.134990920839011      -0.248287204831393     
 -0.939484962495186       0.115398699657358       -1.09599979967879     
 -0.138140708797420       6.517463914237376E-002  0.312945670338861     
 -0.189111673947405       9.000739989819515E-002 -3.227683605125844E-002
 -0.276464674861410       0.239187381789581       0.681117128035123     
 -0.477287014536984      -0.197466475627727       0.214137653348375     
  6.905195724557581E-003  0.175985305623930      -0.303033047902608     
 -4.751475734051579E-002 -0.334203672688003      -0.343905367588481     
 -0.243407291699322      -0.428183542094313      -0.655460374447912     
 -0.302996004749206       9.136430823124536E-002 -1.102430220753662E-002
 -6.840981637614374E-002  0.235698019769784       0.464560025902358     
  2.368292871064815E-002 -0.245830749857147       0.149346500991828     
  0.240995298898949      -0.150107279220275      -0.422735462139446     
  0.305954296028248       4.131439102915365E-002 -0.405901428905340     
  0.784866201300094       5.977573970413562E-002  0.766191621418016     
 -3.010561859688668E-002 -0.427931308335137      -0.492493533974705     
 -0.191865879013060      -0.126080432629304      -0.311724990239259     
 -0.281329682153134      -8.622188089041770E-002  2.749520994525034E-002
  0.192686225001468      -0.210917504030502      -0.440241744840681     
  0.253818859608838       5.153565768842696E-003  0.475040733657640     
  6.603909121918421E-002 -5.013695383341796E-002  9.490748398067803E-002
  0.154541597427101       0.391293200216063      -2.160933651589990E-003
  0.333733437829850      -7.745489734023722E-002  0.409949086854785     
  7.346412342944061E-002  0.143395732519911       0.390693589830093     
 -7.236290931947209E-002  0.246765518679193       0.238861271745001     
 -8.337137367177225E-002  0.576049905515322       3.447949552764582E-002
  2.818891007956643E-003 -0.180998388964722      -0.184220001715191     
  0.431201880154233       1.841531917948879E-002  0.300597175934767     
  4.248927653842040E-002 -9.211085155139186E-002  0.208888282602886     
  0.744039801838303      -0.169975170976960       0.211162019033067     
 -0.164643557948006      -0.417198472267629       0.449665187137632     
 -0.297901903251333      -0.250444893421139      -3.581078966113010E-002
 -0.339420463560396      -0.125795558056332      -0.265607779538568     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.0811079339932       -9.98538913684769       -5.34773059102415     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.25769494813626        10.6956841460994       -6.14774192211303     
**************************************************
     Configuration num.    141
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.228295564498694E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07315279890430       0.393616670425767      -1.018897765987369E-002
  3.508532675098598E-002   8.07671591823233       0.104445522970515     
 -2.702028856545555E-002 -2.953347821765169E-002   7.76993056157868     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.128027305006913        7.80336240195458       0.213661001186553     
   4.22169288636377        7.93926164977399       0.217230617313990     
  0.127042657627944        3.70412685436390       7.364843774341363E-002
   7.63699059872287        7.67993842485039        4.02322453723187     
   4.07155163914282        4.03465641344052       0.134323320344520     
   3.53400150319666        7.49173923077282        4.09659041789760     
   7.62633164369454        3.67558791515891        4.00389043757427     
   3.78952144852672        3.28884051051666        4.00062981038231     
   1.86430624626576        1.63370954071430        2.01877698141601     
   5.91623801653890        1.80394416245532        2.01616819501263     
   1.89650433083190        5.53072507154811        2.12960661498830     
   5.91183718431092        5.82355039047162        2.05620006490398     
   1.78896010886405        1.53186998745757        5.96304124785222     
   5.84187842770246        1.72494909012065        5.94625511734049     
   1.91233808670259        5.52343515313635        5.96935898567097     
   5.88836583829536        5.73892481305870        5.93712404449883     
   2.17520973915726        1.14100800319012       6.487152686784667E-002
   1.48574366117902        7.46229671924767        2.48608304455722     
   8.05907529262075        2.25080496173167        1.65037217087256     
   5.46871052344758        2.07286585293454       0.119717766270830     
   6.31520395984186        8.00455709229651        1.72370779522048     
   3.70933834362182        1.29954112039162        2.30875210381555     
   1.55266905767208        5.81950481800107       0.142592994723490     
   2.28815419646662        3.70874948370964        1.66413690392425     
   7.81221737255965        5.52329934578002        2.44157580427272     
   6.11409507341536        5.44780911989225       0.137814978064450     
   5.59596211986591        3.69872256940717        2.43522987514667     
   4.00535387325466        6.03674096880125        1.72969840345974     
   1.57734535155188        1.91393289956847        4.01349938683425     
   1.41606740006685        7.30829012202459        5.55632859006811     
   8.00906604377128        2.19246448597020        6.21961216156595     
   6.16196624512234        1.46557259382510        3.93579609512262     
   6.37446309720084        7.99523084254650        6.39502152727664     
   3.71668053306884        1.21333351125430        5.60084039948422     
   2.29701319092609        5.19702491319878        4.03138230002667     
   2.17067527167141        3.64043574709878        6.31506691026043     
   7.68479997803952        5.44729029122029        5.64650668965807     
   5.63798661850097        6.22986756594064        3.95150122949972     
   5.47819657129413        3.64023844415572        5.63366386315539     
   3.99916450609859        6.06529675271019        6.32832209374819     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.513656107942     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.394230925870877E-004 -0.281465179904654      -5.330978564782594E-002
  4.943769087718506E-002 -0.117000238085127      -0.174759665722757     
 -0.139345133960775       0.217626602485097       0.257293608326252     
  0.705851712682919      -0.441899288372378       6.292803741495556E-002
 -5.060043198968071E-002 -0.144335369043176      -0.178389888217986     
 -0.139537132212018       4.744191894353521E-003 -0.398100498399850     
  0.296331016725556      -1.311790913645557E-002 -0.123812736606197     
 -0.840905274765866       7.169341675736204E-002 -4.274820496774805E-002
 -3.471795514021154E-002 -0.522336007909729       6.690696104132175E-002
 -8.240224986122996E-002 -9.932244557274417E-002 -0.318228886266948     
 -0.349752872484520       0.787894289418355      -0.221633148731294     
  7.513562028624809E-002 -0.197028780333915       0.188966564838248     
   1.01311657601109       0.121663279555200      -0.791277391934220     
  0.280764065177432       0.269824157140482       0.134482661528041     
 -0.406416015157161      -0.112496901328935      -0.184663430640042     
 -0.921388416139025       0.499220762288092       0.209778728068011     
 -0.569334680649482       2.356625802562981E-003  0.132796269793865     
  0.235810144988202      -0.439202410909639      -0.147297580335808     
 -7.869883640578082E-002  7.290678783653484E-002  0.182417026569558     
  0.147184494234235      -8.226779081184704E-002 -0.197373427148714     
 -0.110101878779819       1.005943328192460E-002  0.199842878019032     
  0.380747929439125      -8.539216379895942E-002  0.413613972089071     
 -0.305455865096625       4.623160790213005E-002  4.503678512500723E-002
 -0.424255371817891      -0.290100861590451       0.505526787192797     
 -2.585855194751175E-002  1.689163371455213E-002 -0.342410134120877     
  0.630439629547782      -0.105174853175017      -0.122578278310526     
 -6.940319389848662E-002 -0.521180266209900      -0.185711977824099     
  8.553089459464218E-002  0.251650924967598       0.232721399977128     
 -5.584471214701699E-002  7.785443876841515E-002 -0.193924819384408     
  0.384248301047165       0.654841376718104       0.412730677204073     
 -0.318905511743568       0.134243714333196       0.231368266219545     
 -5.391624052880892E-004  0.585375151911755       0.384275082995434     
 -0.589266395743749      -0.247457157666574      -0.348864713621440     
 -1.046451412855278E-002  1.923276435766389E-002  1.041490512052789E-003
  0.133306442245964       0.157095383516673       9.570491501795493E-002
  0.115968194658374       0.220365430261529      -2.225154753499171E-003
  0.935556682509486      -0.174265900787169      -8.589510506044108E-002
 -0.240963769036690       1.156450151923010E-002  0.840048177987073     
  0.243806709133564      -0.352598953615883      -6.299676775018566E-002
  4.875960587156522E-002  0.103306640956660      -0.413996935816567     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.37392922732753       0.542752464455701       -7.40974337653096     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.575146155408397       -7.71562465264614        2.49959608298687     
**************************************************
     Configuration num.    142
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.228295564498694E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07131687612343       0.384127217311827      -1.093220474490690E-002
  3.506988155050336E-002   8.07382768315922       0.105245733238570     
 -2.700415806129926E-002 -2.951584739583032E-002   7.76529208790253     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.129377148896326        7.79874981465878       0.210876551610793     
   4.21974159504690        7.93604335520249       0.213264046289172     
  0.131280466573363        3.70090673888429       7.810192372900929E-002
   7.63827419162743        7.66990684670598        4.01565596054028     
   4.07413357770825        4.02782733462452       0.129965258052471     
   3.53238859276198        7.48304175949566        4.09479407565760     
   7.62239567441226        3.66682404787976        3.99691844102772     
   3.78984052801933        3.27857831321733        3.99069596385456     
   1.85819632739394        1.62953582788977        2.02109088208176     
   5.92099038287979        1.79820336010053        2.02209020329037     
   1.90478282164297        5.53435823368735        2.12548317544436     
   5.90878232237178        5.81797435813888        2.06655966699551     
   1.78113096591998        1.51584852299687        5.97146853695382     
   5.83935056803574        1.71554067075247        5.95441666432310     
   1.90748555803584        5.51277273265982        5.95979814508081     
   5.87195951064567        5.72260630755503        5.93537457583747     
   2.18970974976046        1.14605254497783       6.338822836699348E-002
   1.47427501870995        7.46030335074643        2.48861727446338     
   8.06084765282910        2.22057915894434        1.65426881266426     
   5.47151283354253        2.06415677879921       0.130013519881487     
   6.29390103967922        7.98762664113422        1.72059726086047     
   3.72744410293420        1.27236329204778        2.30680169889920     
   1.54198312652958        5.81910849079813       0.145659086788794     
   2.27335002898943        3.69900070849334        1.65158450521822     
   7.80607466405623        5.50891074365024        2.42155479146736     
   6.10725751732025        5.42010178898699       0.135393115035546     
   5.58958411033467        3.67991637736189        2.43779112772037     
   4.01831448867775        6.02938897423549        1.74545157810790     
   1.58566537059213        1.92446338083383        4.01481728433994     
   1.40538815136816        7.28752907963132        5.55602269621200     
   8.00627307679368        2.17582904295896        6.21391898370307     
   6.16034996622709        1.45497482857394        3.95237057568888     
   6.37490550692124        7.97750436463329        6.39055099587159     
   3.71428250116765        1.19361754846020        5.60059404119851     
   2.30278816022214        5.20261802092087        4.01027396729676     
   2.16524453858972        3.62216649582856        6.31085529139801     
   7.71197983445987        5.43416973199860        5.63877849814599     
   5.64157079124354        6.19918978724233        3.96534783644806     
   5.48359566501653        3.63860653773060        5.62059281317019     
   3.98583821896732        6.04400621824312        6.32164359095003     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.511133107924     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.458026420608641E-002 -0.361683166355586      -1.150993698213271E-002
  0.110942683835503      -0.179121703784021      -6.665707920315199E-002
 -0.181040827847288       0.270137686951320       0.191727368628794     
  0.599595013141660      -0.510819583422339       0.162004513271659     
 -0.132553958231408      -0.220750780920109      -0.114804641881422     
 -6.745783068637280E-002 -4.714987055908223E-003 -0.432790161826439     
  0.339867712566004       4.589282013755205E-002  1.004135723343759E-002
 -0.872403134042862       5.056724611722705E-002  4.627165084707238E-002
  0.312190682042790      -0.608112364558973       0.102687963369991     
 -0.182309302935600      -0.297117601940753      -0.314283618939759     
 -0.444322153259952       0.646934079766932      -0.318950511312358     
  0.154855443422808      -0.267677410578291      -4.588934534048465E-003
   1.17907929070112       0.275797780978198       -1.04262354746656     
  0.327416298779206       0.278056491118353      -1.176893601436988E-002
 -0.485649633451355      -0.278942592414227      -0.152367257410830     
 -0.253428948033162       0.444015097638312       0.124215958205036     
 -0.703658513163672      -4.887036830340526E-002  0.240349922594335     
  0.320360867513465      -0.413056256698569      -0.190351526648424     
 -0.189422211178184       0.127692356143908       0.168838677344812     
  0.150990428492789      -4.301173330940141E-002 -0.302663194887214     
  3.226527888991892E-002  3.569593867848876E-002  0.237922129350896     
  5.948196732304926E-002  5.757678305778539E-002  0.410673753345385     
 -0.194369621332188       3.201597346220589E-002  6.838733240475181E-002
 -0.335113482268993      -0.211214603979052       0.535021829606641     
 -1.869644750246253E-002  1.577449785097609E-002 -0.252102290292972     
  0.606037080195551      -3.355607216796120E-002 -9.607184998120592E-002
 -1.236896881650630E-002 -0.435249084701919      -0.212926805737110     
 -0.106942962455626       0.254873458317547       0.129894619143672     
 -8.341336925108572E-002 -1.196200351905163E-002 -0.204303158072323     
  0.438003462625356       0.841971452713782       0.394018323770471     
 -0.351193592768805       0.103413785566370       0.301143653778849     
  1.183743950309840E-002  0.591336627980836       0.217840577107412     
 -0.629372551520422      -0.206164333015870      -0.285348618059661     
 -2.430497693383302E-002  5.284753160990719E-002  3.546687617420105E-002
  0.148048308072891       7.102425017842082E-002  0.222901558083722     
  0.167985990763766       0.378943043651726      -2.019833870654850E-002
  0.407562142906803      -0.135536074125420       5.535253344504009E-003
 -0.257563545047424       9.670550851512773E-002  0.781955153832184     
  0.191023378403419      -0.483042613939333       2.233539508986902E-002
  6.594461968814948E-002  0.130894042268900      -0.378386973628832     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.68255913770552        1.74793520795972       -5.48220456655074     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.83729114987645       -7.83252373311872        3.13868607513080     
**************************************************
     Configuration num.    143
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.228295564498694E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07045265836766       0.374671857581245      -1.028104771897845E-002
  3.505474116656265E-002   8.07077410103132       0.105748189620033     
 -2.698862942557408E-002 -2.949887442294658E-002   7.76082668698565     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.130241494473900        7.79278890454800       0.207871382976821     
   4.21872673930926        7.93287929316160       0.209506253631315     
  0.135452485471234        3.69824056449968       8.275491686380736E-002
   7.64153144705670        7.65890421979690        4.00939366128431     
   4.07724011683619        4.02050427878535       0.126299888053447     
   3.53185224982518        7.47458879999394        4.09232658073613     
   7.61964319303474        3.65757293907580        3.99163837396784     
   3.78929082818457        3.26776512457970        3.98188516406096     
   1.85324425020469        1.62215698113002        2.02454417973706     
   5.92468439007929        1.79081249212214        2.02740760158400     
   1.91120635122446        5.54023182170128        2.11973605123032     
   5.90648350379272        5.81082219737050        2.07844650201972     
   1.77914290773741        1.50147905833710        5.97613750677357     
   5.83789329355140        1.70706273592815        5.96239656065300     
   1.89973911751848        5.50100697085060        5.95060259712928     
   5.85511680564315        5.70827425943771        5.93462965134902     
   2.19458791642042        1.15026575910857       6.614913048243848E-002
   1.46818175994312        7.45157511971730        2.48769719325919     
   8.06173949921770        2.19349504068613        1.66256618623910     
   5.47817851237084        2.05451139618779       0.138684041569099     
   6.27477436893293        7.97218712092236        1.72252000339493     
   3.74606381187886        1.24421769204010        2.31174769500736     
   1.52813101568831        5.82053235190186       0.150499686877459     
   2.25407831903661        3.68538952765554        1.64534722523740     
   7.79956196667731        5.49359287484443        2.39862251447453     
   6.11009703526827        5.39191224708525       0.132782639692162     
   5.58325162894115        3.65646601920058        2.43879663872119     
   4.03043921727096        6.02601535827531        1.76521346728082     
   1.59369166343331        1.93258817197829        4.01164627158087     
   1.40169533395971        7.28312805504722        5.56136088086702     
   7.99821216295125        2.16067587454576        6.21396608687363     
   6.16038691713804        1.45324435444861        3.97174964756980     
   6.36899527324553        7.95486547150913        6.38187390456387     
   3.71025164131657        1.17595021525359        5.60347537377989     
   2.31017065043468        5.20905264547600        3.99284980654917     
   2.16035741806457        3.61203485864633        6.30580542518195     
   7.74798341782341        5.41879616990824        5.63241002899775     
   5.64080096688580        6.17085625650869        3.99098771204051     
   5.49322079725360        3.62935213486537        5.60916233660596     
   3.97533515155435        6.02407467374214        6.30776894064409     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.537681014292     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.213032493592354      -0.391824456030601      -1.929824958147433E-002
  0.132554821081303      -0.228576866736434       1.613446814174528E-002
 -0.214179666011262       0.272538856021732       0.138628270158171     
  0.499182793227975      -0.525574413147075       0.296774165586873     
 -0.212472243793725      -0.284305303547907      -4.136174333979295E-002
 -4.365387274542537E-003 -3.498696909064899E-002 -0.421140330694039     
  0.380636241596598       7.811911621485007E-002  0.131708326484341     
 -0.883823831936456       6.629212146368930E-002  0.132478230289552     
  0.551093888749506      -0.644420838147945       0.120234215245569     
 -0.241443305730514      -0.467018582153020      -0.269861831789420     
 -0.506308726795169       0.431463509586762      -0.368809521245818     
  0.222315115051504      -0.317068183607773      -0.140150595865196     
   1.10904788670445       0.395236671065934       -1.18400821258385     
  0.408219726939950       0.241618922657490      -0.148632960544510     
 -0.574636586180612      -0.248234724389364      -0.149746484658703     
  0.379537594755201       0.394187953240631       8.313885166204865E-002
 -0.730023711476019      -9.651717529447734E-002  0.315167136953736     
  0.350437679023205      -0.329116996066632      -0.200575616851463     
 -0.274909148618339       0.143298989544279       0.165692251972921     
  0.103652337824413      -8.041696871624230E-003 -0.364480200752782     
  0.163242706076309       2.690383529080347E-002  0.265286036167219     
 -0.208108536099456       0.193755529155117       0.356075182925777     
 -5.059590518649876E-002 -1.709026794039265E-003  6.937236758374343E-002
 -0.185274755015612      -7.004724186158459E-002  0.506931698349425     
 -1.970527700509878E-002  3.375069895088915E-002 -0.116798810446564     
  0.476422773574280       4.418672150334678E-002 -7.048027109511308E-002
  1.605119003635708E-002 -0.275710518092365      -0.239866407383081     
 -0.266771573250277       0.222959809511475      -8.695676207275443E-003
 -0.108882017342466      -9.228852440653196E-002 -0.169530919342997     
  0.458384377330912       0.861497450423066       0.349464585731952     
 -0.225209977374518       5.902013435008847E-002  0.309240547733400     
  5.272395555509497E-002  0.507826055894330       2.338080256103215E-002
 -0.625638572271342      -0.142702315254349      -0.188930307259469     
 -1.435794534919663E-002  0.106554635318695       7.047168068109080E-002
  0.140690693209895       3.333227875753060E-003  0.300657445665498     
  0.245037497000752       0.420865373016697      -1.987703678421041E-002
 -6.623303200501059E-002 -7.981116169575717E-002  5.626218475818656E-002
 -0.199860493568892       0.149987447958982       0.557082129233713     
  0.101089174647841      -0.513297172382768       0.105929599049690     
  4.051183015583443E-002  0.137795287288362      -0.247010208275873     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.07234870326567        2.84932605369137       -4.05790817656633     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.34587474368020       -7.99160465815629        3.58652736110207     
**************************************************
     Configuration num.    144
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.228295564498694E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06984611090984       0.364715367221868      -9.963048185132828E-003
  3.504211045997186E-002   8.06817877330025       0.106106604792595     
 -2.697268281856281E-002 -2.948144460277355E-002   7.75624109461228     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.131046513777979        7.78635151925438       0.204373995403867     
   4.21789794958167        7.92999751708607       0.205884321112849     
  0.139081403263963        3.69565567004698       8.695641695857184E-002
   7.64557994078025        7.64685390193541        4.00301671247083     
   4.08072476072789        4.01276445998783       0.122059728204561     
   3.53167660006808        7.46612843190505        4.08882574720770     
   7.61793339665097        3.64823995780105        3.98675939009624     
   3.78721144843425        3.25649834298980        3.97281417858235     
   1.85105672316515        1.61166035088965        2.02722041614732     
   5.92687654473576        1.78061909872521        2.03033481387422     
   1.91565036268874        5.54750327370266        2.11199874678445     
   5.90493016433913        5.80138701556806        2.08924976603200     
   1.78201145785665        1.48860592278466        5.97644589580203     
   5.83792838473747        1.69848062316518        5.96832156268147     
   1.88989455593854        5.48858708601999        5.94040740316407     
   5.84075670262435        5.69559490094068        5.93338678348782     
   2.18983422740686        1.15269853706643       7.402662553780444E-002
   1.46710426200150        7.43748336916228        2.48308072530083     
   8.05893680282532        2.16735143469752        1.67390986253728     
   5.48605308181502        2.04411288165011       0.143186438239595     
   6.25840260569253        7.95615179347729        1.72975119618819     
   3.76135550471004        1.21686129645253        2.32369554178252     
   1.51443246481580        5.82371584426482       0.157648742247912     
   2.23494337531797        3.67118295235905        1.64776671595816     
   7.79346177727949        5.47905674354682        2.37430427521432     
   6.11919803860231        5.36553225805939       0.128369801564172     
   5.57789815500951        3.62896498604132        2.43535238030514     
   4.03815371514267        6.02584050608318        1.78614108838732     
   1.60006796570673        1.93776821434938        4.00635375346791     
   1.40720700452131        7.29509229400094        5.57161606232629     
   7.98790563776908        2.14579942047467        6.21567120497465     
   6.16093987464402        1.46028210050788        3.99076224973901     
   6.35401969534145        7.92830523195977        6.37078030906238     
   3.70410756717467        1.16060033575593        5.60908552083166     
   2.31960957069176        5.21514142304669        3.97839789583988     
   2.15824164670443        3.60843573800052        6.29882590873123     
   7.78513816406875        5.39949832069860        5.62577611476869     
   5.63653162870847        6.14617499731320        4.02500476515354     
   5.50470525430990        3.61158485391296        5.59984255769789     
   3.96562327676852        6.00577499420000        6.28867171831990     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.576989904330     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.347196715185572      -0.385023015816071      -4.196087766153728E-002
  0.112647023630460      -0.290263777936655       6.306116468620812E-002
 -0.234012067347407       0.217764789728752       0.112145405885429     
  0.407424457522823      -0.475921176096359       0.428327283164867     
 -0.285698230915800      -0.325477549050120       3.574719731696524E-002
  5.267511631612802E-002 -8.531173702784217E-002 -0.359510453538909     
  0.416810435402282       5.799212299330258E-002  0.207008650624375     
 -0.867654544108003       0.103074460035922       0.215589724989817     
  0.635513264365580      -0.623847243233958       0.149591910235005     
 -0.261065919249822      -0.598566151335848      -0.197509378051212     
 -0.520229881828161       0.162482361231044      -0.354494309412910     
  0.245330260610819      -0.333999779315600      -0.213213575989904     
  0.892329892744648       0.469523439787884       -1.21902253177228     
  0.484627126800917       0.177291528152619      -0.272255057488786     
 -0.622171766967019      -6.179578802153846E-002 -0.152626716013523     
  0.822849400066920       0.343768420484108       0.125459022360833     
 -0.663054587516173      -0.132680438758197       0.328352256817968     
  0.317537564590743      -0.190257215888348      -0.171297259852858     
 -0.301362948731140       0.135965301830365       0.154451353571604     
  2.694876578261593E-002  6.234950326629132E-003 -0.368646044147776     
  0.277555375802503       6.561073436858315E-004  0.273974149246456     
 -0.393427445926167       0.323772129450660       0.240936846498423     
  9.199516479780678E-002 -5.832874727099004E-002  3.282193138334207E-002
 -7.320020044824176E-003  8.504379076126606E-002  0.417042443953706     
 -3.431289617860020E-002  6.183847512731588E-002  5.370151672596950E-002
  0.280985492585720       0.111846495892068      -4.484344041878034E-002
  1.461107837746686E-002 -3.968401377815375E-002 -0.259674239068381     
 -0.347663860799274       0.156875034587105      -0.166165180710704     
 -0.123923184884319      -0.160813648071400      -0.126540988935963     
  0.411976378939752       0.714949654079620       0.275480362099509     
 -2.040886288730280E-002  8.559238570459728E-003  0.288039675551629     
  0.122970409502089       0.324781025750067      -0.186828967483540     
 -0.557681287055792      -6.207560505621647E-002 -7.734232925345381E-002
  2.206774169832032E-002  0.172456746007122       9.879363029350008E-002
  9.675968216182000E-002 -4.121755588817427E-002  0.334560230070445     
  0.318112319421253       0.375931813810123      -1.399023193445397E-003
 -0.388152037770435       7.676077125089629E-003  7.068033916403493E-002
 -8.210696838894790E-002  0.173696249044746       0.162429809038381     
 -1.180855260459230E-002 -0.429497220979087       0.182400853967915     
  1.134888810393827E-002  0.124392126179797      -4.650978418192742E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.81086032150995        3.45993869800791       -3.12061737817709     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.89407283824893       -7.94569739064482        3.72282625190510     
**************************************************
     Configuration num.    145
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.228295564498694E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10775800686090       0.422322845582761       1.951410519661886E-002
  3.575052475506437E-002   8.09838461589660      -6.028189911893233E-002
 -2.680374822776211E-002 -2.929679720159385E-002   7.70766241132444     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.669051918336269E-002   7.78754350354140        7.63991694337195     
   4.19714449607990        7.89133867919214       3.532097864472704E-003
  0.154401835276747        3.61771933601798      -1.225241815592966E-002
   7.81003892569533        7.54639570971743        3.85500793454472     
   4.12354175918442        3.91804640758976       4.957089209062400E-002
   3.72050030351767        7.55036139470598        3.76789106648880     
   7.62784446737842        3.54792960058451        3.90869829117298     
   3.71752834167960        3.42475017686064        3.87098148302068     
   1.90081938005869        1.51830821832329        1.94022689431338     
   5.91723882783513        1.66837947458616        2.00871202906232     
   1.91417954464478        5.62023864154638        1.87390664989191     
   5.99291604097320        5.72549256006220        2.00764334453949     
   1.81367764394391        1.41655827713436        5.75986234216836     
   5.85333360258041        1.60528956531016        5.80976774229395     
   1.85410310331804        5.49869513953382        5.78721781143525     
   5.85780373913433        5.69735982256018        5.79506974967750     
   2.16315889394467        1.15177094852987       4.934624770300243E-002
   1.54562904226434        7.43953043898152        2.20513809243598     
   8.07533053968008        2.26566058707573        1.65958770028440     
   5.47812882533682        1.80518421499927       3.530287642974654E-002
   6.35451852700284        7.86498481315015        1.59454657677496     
   3.77472976113029        1.19802979684926        2.31947393551847     
   1.37725472091290        5.82383704960112      -7.484764904966422E-003
   2.25840023197482        3.72574015333754        1.60341197732623     
   7.83128939386515        5.52754747522422        2.28733547515557     
   6.22074822228646        5.22138647693021        7.66899106758641     
   5.60008906329852        3.61160655937168        2.35944560269480     
   4.06227305191576        6.03076763618945        1.59327850085038     
   1.53769792942059        1.90258480216902        3.88588523027732     
   1.50342661621651        7.43775230961305        5.45896341560116     
   8.03538541409188        2.11235530599260        6.18905824559813     
   6.26093283559929        1.32873276366146        3.90695673541363     
   6.30678878221824        7.85210610692419        6.04704150610533     
   3.74892121526807        1.15021407988768        5.45395418954238     
   2.31119284952513        5.36293272243247        3.84611475952478     
   2.19312316031038        3.66970699690426        6.16206990441569     
   7.75993912268275        5.37639239982888        5.41816432823491     
   5.56581961908556        5.99758586320394        3.89809628697743     
   5.50524952809869        3.46331493611583        5.46808361423327     
   4.01372406590258        5.98852805680823        6.12895830491111     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.473870471658     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.488159062116857      -0.163161516184334       0.386025147639867     
  3.603091456267094E-002 -0.416019973215874      -0.291617522922088     
  0.115347755986474       0.180232543493215       0.201832937726661     
 -3.864668782396660E-002 -0.363691643310501       9.500670436540003E-002
  3.885239353243117E-002 -0.125020368410755      -0.249394252281278     
 -0.370755089359959       -1.20241119698840       0.759582375587063     
 -4.873054270719236E-002  0.452475410034718      -0.120066386972683     
 -0.401336878357091      -1.812698150490194E-002  0.244691527254462     
 -0.841965490077004       0.300671689834810       0.394160588065332     
  0.182594465115790      -0.142236580455691      -0.505092684073564     
 -2.905114997699612E-002 -0.763850425840196       0.500528491479164     
 -0.788831446579207       8.161869925137510E-002  -1.06580151366855     
  0.627125195328513       0.284738015444202       0.376884485076250     
  3.680781100988605E-002  4.932619279766048E-002  6.282324372551199E-003
  5.766102905111981E-002  0.921449336262121      -0.257194118984187     
  0.945832106294350      -8.098970220897837E-002 -3.187869064481732E-002
 -7.906438631070088E-002 -2.635086570096644E-002 -0.271520202933142     
 -7.737715408331217E-002  0.521703431379498       6.161364272985702E-002
  0.243126006931560      -0.460083827940976      -4.972448541144455E-002
  8.941529526047305E-002  0.757675554186410       0.395368810055315     
 -0.193619602925217       0.276631907370419       0.235420843514521     
 -4.488007483674022E-003  0.650735935776994      -0.477234361577230     
  0.365459654576644      -0.121573080416832      -0.235788664992810     
  0.219514117341761      -0.120616424290155      -3.170209525921287E-002
  0.299384099457452      -0.258825436837557       0.328739704734586     
 -0.555001230246449       0.234541226333813       0.621702647027819     
 -0.177078756289519      -0.695861304219078      -0.463567860528967     
  0.194717363871767      -0.106930716922324      -0.104332847259264     
  0.575023521718554      -0.180166864430548      -0.340327016100282     
 -0.114325172780406      -0.389820609683736       8.429385108433282E-005
  7.546647316390417E-002  6.098276727239144E-002 -0.398001380008217     
  0.153671344329619       0.208942627550022      -0.225061713116788     
  2.429407827282922E-002 -0.114285556918374       0.171996790580483     
 -0.406365677598605       0.415010112149092       0.257003443720612     
 -0.106744063197804      -5.445886873479566E-002 -6.882591700510220E-003
  0.306336686529604      -0.282896393727202      -0.192777207461020     
  0.205511064168026       0.360171364417598       9.550494455596038E-002
  0.274348666092603       0.342739628098235      -0.259016268119654     
 -8.994212737955221E-002  0.188007547004764       0.164680464263862     
 -0.264884504257986      -0.149623369053880       0.324852675148335     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.23683187132126        3.96206476247355        5.39096088460267     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.51292605096075        7.83099191781154        1.32978132345124     
**************************************************
     Configuration num.    146
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.224242851219968E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07209125987366       0.382951322786994      -7.071988261388003E-003
  3.576213363763328E-002   8.15172982455944       4.011478765569527E-003
 -2.670222278686308E-002 -2.918582875889249E-002   7.67846784458254     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  4.600480635537121E-002   7.66612327169227        7.67191833389917     
   4.17805986622500        7.82945486989689       8.656257415055576E-003
  5.742961405981635E-002   3.54041182336544       5.462099406799778E-002
   7.72776898285818        7.67712015273295        3.81413700569881     
   4.00220448374454        3.85229069015444        7.66134514382682     
   3.60670759041774        7.35452466658355        3.85463065817649     
   7.63665093591718        3.56289955215080        3.88676321452420     
   3.64572631650334        3.14747593106816        3.85978311680583     
   1.84053586435057        1.37047039028324        1.93377691561923     
   5.89369660165719        1.62612842728606        1.94550023863821     
   1.83558829528248        5.48742823182091        1.98016700707757     
   5.83709497412721        5.68060208045492        2.01614134249609     
   1.83001630521198        1.41033440716753        5.76610715107874     
   5.94930964139411        1.64908283759493        5.80683955725729     
   1.85943051511732        5.47647038177077        5.80716560497244     
   5.95279715452225        5.67686975859659        5.78744021909970     
   2.08919078675427        1.00615908762749       2.789009398134734E-002
   1.46798991321410        7.36046067816165        2.22866013315620     
   8.01122842348033        2.13969266640567        1.65694231434160     
   5.52849555266795        1.93572278614747       7.065159920934845E-002
   6.36622246327356        7.98300417055144        1.55408827838588     
   3.77541802100657        1.14207760728755        2.21764227962795     
   1.55188058680966        5.71805854942599       7.209875557179547E-002
   2.24876084955385        3.64026071502350        1.66193631745630     
   7.77152070727457        5.40396081346600        2.21862711978452     
   6.18732662076435        5.44389480466074       2.335370647736608E-002
   5.61593672693572        3.53734722033204        2.31917842923875     
   3.97664199932457        6.03154373128655        1.68814919147775     
   1.56887387883284        1.72893037236996        3.83830152243298     
   1.54729802978365        7.30106994588056        5.41613328468004     
   8.01215542493265        2.04323488520684        6.08985403911378     
   6.26926847816004        1.40120634890777        3.87446182122839     
   6.22387805378732        7.95219950500636        6.12293304305425     
   3.75026645400199        1.16013080331293        5.47519692013445     
   2.21920734186827        5.21159965501004        3.85548024726529     
   2.17948801175535        3.61045956291182        6.04068272986281     
   7.81927754586990        5.38608802374688        5.53125788916468     
   5.69818087445016        6.19371999483917        3.91730406491658     
   5.50905175786637        3.52414946054691        5.47371992495446     
   3.99303366697150        6.00411990865464        6.03862667492740     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.562063029669     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.733975473343523E-002 -0.281738323190990       0.151160059283932     
  0.331876455540715       0.325187030190677      -0.102205928096503     
  0.122389990322542       0.616529154264671       0.232445772644945     
  0.152730783332906      -0.680076805944977       0.116903711161269     
  0.231536387482914       1.211458317998067E-002  0.223302148418888     
 -0.160828855046102       0.316633133987660       0.324657322672756     
  0.113466391867315       0.235298246073183      -0.447686854675205     
  0.267545219519122       0.533055372324313      -0.145823938513224     
  1.936041241427575E-002  0.284395097418463      -8.765324433153010E-002
  6.189909914814646E-002  0.696106235806613      -7.273630080405266E-002
 -9.225263976038020E-002 -0.233632633707075      -0.177236542770661     
   1.10529542919281      -0.108111058249662      -0.531488331465488     
  0.438472478087569      -0.273858852272990       0.320858599443739     
 -0.944852791814255       6.999651606183779E-002  0.325407963654263     
 -8.915735656939204E-002 -0.137897363610718      -0.582536161321733     
 -0.815075515536801       0.429897162587422       0.105758733294128     
  3.403815130303457E-003  8.603607504093172E-002 -0.342029414933325     
 -8.798832872706584E-003  0.367179172068801       0.244737906907337     
  0.406549054071856      -0.266320160186842      -0.106942819286046     
 -0.251463504681489       0.292288964721069      -0.594755222091189     
 -0.300296565341497      -0.628023676211741       0.439010099106657     
 -0.330324131998021      -0.143307225774829       0.267591506973447     
 -0.200822483192656       4.493175678232433E-002 -0.468593815082845     
  0.101012188807049      -0.505190662905453      -0.284900385990293     
 -0.139207490330338       1.780788782691427E-002  0.374961812668798     
 -0.393777242575824      -0.437809194123895       0.248754049199112     
 -0.577244251030554       4.793248002703589E-002 -5.396788696199762E-002
  0.246914724279723      -8.880448199467345E-002 -0.121429572159095     
 -5.883814361490696E-002  2.929536153373111E-002  0.285463240276209     
 -0.372932259314822       0.801744562276982       0.216054122807657     
  3.866788294143540E-002  5.966659241681753E-002 -3.960301748983474E-002
  3.273114909763758E-002  8.529423029727870E-002 -0.114619878529886     
  0.388812789083376      -0.424459810819782       4.500814123374323E-005
 -0.406303613736491      -2.772666911348575E-003 -7.099106279583915E-002
  0.264461415157592      -8.931999136395574E-002  0.224291761050168     
  0.250891821925207      -0.582450355213278       0.422205396990477     
 -7.874012818138539E-002  1.708125193044452E-002 -0.129603331490438     
  0.155790383156224      -0.134354163723248      -0.440226342677377     
  0.165410798527154       9.570609953141915E-003  5.509862057979359E-002
  0.312344766675707      -0.301764719028814       0.345310383725718     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.31469042903875       -5.59120576688370        6.73975321017796     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.02869012396530        1.40344430040274        3.54908950333700     
**************************************************
     Configuration num.    147
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.224242851219968E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07497751484024       0.376618620748514      -1.811486619673137E-003
  3.577017712207583E-002   8.14949927683410      -1.141232082065152E-003
 -2.669383669671939E-002 -2.917666266805550E-002   7.67605634778708     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.183226782875162E-002   7.66296930766465        7.66583883529885     
   4.17500547408921        7.81905568586328       1.422117471514235E-002
  5.663182057879946E-002   3.54104152592954       5.220033473397261E-002
   7.72833566593477        7.66539088972099        3.81284268168237     
   3.99688233643395        3.84951169912822        7.65812659663942     
   3.60802516271817        7.34766508715624        3.84713422746204     
   7.63840788613851        3.54349842798186        3.89035915751226     
   3.63993846448282        3.14441768348539        3.86245096227702     
   1.83844017008422        1.36753375673012        1.92636809391746     
   5.88408741435336        1.62618297371855        1.94416646973796     
   1.83306570910678        5.49400983943956        1.99263499278599     
   5.83483944162244        5.66448317398811        2.00542571089490     
   1.82971120677732        1.40779410770952        5.75933834839830     
   5.95240792085901        1.64324600782639        5.81055181623761     
   1.87137404118327        5.47646018418023        5.80515579967801     
   5.95228436698714        5.67997501728925        5.78823862750188     
   2.07335217691986        1.01811898309119       1.274580333186240E-002
   1.44940803982191        7.35727953050871        2.23752435069875     
   8.02609535997894        2.12015463754400        1.65397883700240     
   5.54563868556111        1.91889636410246       7.753963811756809E-002
   6.37120577650933        7.96898043392682        1.55919311309916     
   3.77787063552458        1.13931136757034        2.21107475666149     
   1.55484176404184        5.71416951656246       7.068695146463780E-002
   2.24948644430165        3.65559222038021        1.66105579883253     
   7.77077043864768        5.38549697440827        2.21765096516281     
   6.20144009219188        5.45631948056542       2.833125833313602E-002
   5.61848109603397        3.52499851412487        2.31201767955561     
   4.00266052689959        6.04462885293727        1.67713478058879     
   1.56176427990867        1.73036281611061        3.85244548227538     
   1.54712783842585        7.28654244946666        5.41983287933367     
   8.00017764098771        2.04500493558402        6.09520039079008     
   6.26157626989972        1.40378347488998        3.86616223630759     
   6.22609042774290        7.92580994756564        6.11238505146890     
   3.73521753711372        1.15208229969251        5.47578686160354     
   2.23681315890288        5.21996388239444        3.85729589681560     
   2.18250634988329        3.58819492274654        6.04454475918620     
   7.81390401056401        5.39486924035857        5.52445405062329     
   5.71967301816827        6.19030097857499        3.93913774454276     
   5.52108823619972        3.51731879035551        5.45369031876935     
   4.01445184665250        6.00289099483467        6.03293435778964     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.524420647009     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.181851282058383      -0.312418822976725       9.987365582065721E-002
  0.429835510499350       0.430978296645663      -0.252793269209941     
  0.108563467169913       0.624561092211632       0.207904030205299     
 -4.395530648818644E-002 -0.636818853216170       0.205432766282845     
  0.280055361154021      -4.511909984054872E-002  0.192350184593318     
  1.247358116586495E-002  0.362256928332234       0.453516797288994     
  2.690247265370507E-002  0.384590414933734      -0.394256622526694     
  0.369932385933330       0.469129242039554      -0.136951646737116     
  3.352909525716545E-002  0.318494489964723       1.403218748147909E-002
  0.239825059755518       0.388274660420509      -2.764168599301885E-003
 -0.181923532037821      -0.369850296376042      -0.420399376183772     
   1.46006434289079       5.422385792847454E-003 -0.231251142840084     
  0.222244576293203      -0.254943730984266       0.447312177662465     
 -0.902126847570664      -0.111212648449137       0.235591644974762     
 -0.206544092915831      -0.352447971773319      -0.493974025240188     
 -0.585072118715853       0.405324354336111       0.170936082832879     
  0.146608012312240      -2.546339073583161E-003 -0.139611119272196     
  0.188942433529078       0.410127366678312       0.135760248818940     
  0.306506941863011      -0.195289157076550      -6.118855370646793E-002
 -0.390636471848268       0.407783223751728      -0.701922041492607     
 -0.336449120364116      -0.504937305744246       0.432811331228455     
 -0.440933003647215      -0.148327597342454       0.267259983678756     
 -0.117902570881721       7.388911392938924E-002 -0.362474762492861     
  0.165173374531354      -0.611408668064200      -0.231698900377798     
 -0.120300757779468       1.045387053152136E-002  0.378633465170479     
 -0.448104063290696      -0.554693380660981       0.188458506040636     
 -0.653852774241340       0.206468466316133      -7.088515515021432E-002
 -8.282373342786732E-002 -0.162283434071146      -5.513748850535460E-002
  1.016564439815189E-002 -1.378109435423308E-002 -1.532841385501203E-002
 -0.320429868090462       0.943883606243823       0.174671177561734     
  0.197832008172379      -1.490629035526489E-003 -0.102058942989880     
  5.565311200098578E-002  1.397356207458219E-003 -3.688763443730451E-002
  0.360985767681527      -0.133407905899276       4.769072636419978E-002
 -0.248986195169674      -1.013289593267201E-002 -0.112836112276293     
  0.274956574691899      -0.138711945166085       0.202798467773383     
  0.254788175016135      -0.277846846000564       0.365369861386988     
  7.864986918246611E-002 -0.110785143893508      -9.880389178238429E-002
 -8.177655356503333E-002 -0.146137779632453      -0.921177062282388     
  5.669042054587999E-002  2.141666924550048E-002  0.212154874156847     
  6.464139315730870E-002 -0.342488509455603       0.408435054595828     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.46354250356591       -4.04237917131863        9.02703633584751     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.11594664217558        1.68152623947775        3.16724138227778     
**************************************************
     Configuration num.    148
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.224242851219968E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07744418846002       0.370084165815736       3.851057640822112E-003
  3.578025151469976E-002   8.14736734472231      -6.755708414287544E-003
 -2.668577668411153E-002 -2.916785298392463E-002   7.67373861760383     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.765532804576030E-002   7.65909170044829        7.65972357688719     
   4.17170539107623        7.80967721071126       1.861484126380125E-002
  5.645445015060743E-002   3.54303861244651       5.010528660387341E-002
   7.72878645723290        7.65235262304827        3.81192833675962     
   3.99157447671503        3.84665010848356        7.65518124597823     
   3.60923812232223        7.34141281913390        3.83990938616423     
   7.63971289446205        3.52460138776696        3.89396987802570     
   3.63432527207318        3.14220818235177        3.86556603298703     
   1.83643500605181        1.36612713650714        1.91986551206714     
   5.87453479480034        1.62902795836116        1.94292864336651     
   1.82893985496977        5.49837365037785        2.00344549643382     
   5.83895747799732        5.64774297020247        1.99328435618018     
   1.83050141639844        1.40363284467851        5.75514483744544     
   5.95176323261525        1.63635334640563        5.81487211758792     
   1.88317242951516        5.47492831825714        5.80120877906513     
   5.94918646115460        5.68475928315419        5.79011952858234     
   2.03328460811873       0.999814963181363        7.67000506611989     
   1.43336857735962        7.35924297604553        2.24824593795197     
   8.04521038868814        2.09808305179051        1.65149547524979     
   5.55880832970019        1.90922991750188       7.306643340068712E-002
   6.36995148356268        7.94929743790125        1.57176806802945     
   3.77439669175689        1.13361485682836        2.20828208816209     
   1.55698995526236        5.71269849492872       6.317221305691728E-002
   2.25256656602637        3.66395065048513        1.65766169059320     
   7.76678223959676        5.36657267524303        2.22273493355320     
   6.20722862245173        5.46108281854855       3.666688894939163E-002
   5.61247481274607        3.51311517990471        2.30343531276297     
   4.02938081621320        6.05499631955059        1.66596262558881     
   1.55443917728534        1.72889301193379        3.86555317077024     
   1.54310384370555        7.28451900958710        5.42498451785382     
   7.99013973097525        2.04698583271559        6.10118829257925     
   6.25648185239901        1.40529980541387        3.85884120752047     
   6.23355598610100        7.89829831543323        6.10350924147954     
   3.71816606546243        1.14441278800356        5.47516278448031     
   2.25716938398081        5.22507477851214        3.86363954622050     
   2.18639424354910        3.56479312428895        6.05205595331603     
   7.80861517808258        5.40297621186246        5.51773915790350     
   5.74058152821192        6.18576184649552        3.94547768956415     
   5.53500447687181        3.50942728622317        5.43681684707382     
   4.03464326772201        5.99586080364206        6.03305008769580     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.496165931545     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.383577403119652      -0.295210128893400       6.055926264477856E-002
  0.508942173860832       0.517332829821344      -0.348007825189894     
  9.785273412292338E-002  0.587876543818887       0.143444707840630     
 -0.235750410322196      -0.566961497067763       0.310966095429351     
  0.347828044191811      -8.529113026001804E-002  0.180457090663486     
  0.186415659960973       0.427146491712084       0.523609494686767     
 -6.150266871779612E-002  0.479388842232827      -0.308627533978338     
  0.461994687478333       0.390315995825892      -0.124284816543953     
  9.187745118254348E-002  0.322671252214513       9.017716316773365E-002
  0.392678012576301       8.897243060297134E-003  1.524143229271671E-002
 -0.214313237522453      -0.466142747143322      -0.626723101933336     
   1.63351920114634       0.154036733360398       2.167732054304497E-002
 -3.292244555196729E-002 -0.229612569758563       0.514643993924853     
 -0.803976377272153      -0.245173070468434       9.173596220135811E-002
 -0.353799369605672      -0.424500684993205      -0.394374407226564     
 -0.297472643921954       0.332144613648549       0.149698094761386     
  0.282797822600213      -9.561693017820357E-002  0.136186577607811     
  0.401799540166973       0.328958904480194      -9.256676826172731E-003
  0.120840352455166      -8.760418545645202E-002 -3.660521121387079E-002
 -0.486204807012578       0.430018795286129      -0.622925380722538     
 -0.340324540406809      -0.288461269929337       0.340227457866190     
 -0.491685093834846      -0.138528697562769       0.247765393314200     
 -4.577110376527842E-002  8.165836035696075E-002 -0.179767187143632     
  0.165993801182801      -0.621629799820501      -0.144191929503664     
 -6.861066381113714E-003 -1.574222853758462E-002  0.330203823039978     
 -0.427950007374310      -0.648909237802058       9.004014899288038E-002
 -0.673706505426201       0.332461195872468      -8.146722766484302E-002
 -0.413042842880518      -0.230216431296542       9.679986245458898E-003
  7.172625052672703E-002 -1.013274348471145E-002 -0.296646832932804     
 -0.214412703003045       0.885122085898322       0.138301372216501     
  0.326006174131885      -4.619952274612247E-002 -0.141957049594612     
  5.388285146123743E-002 -5.456150042765523E-002  4.799766557004832E-002
  0.284379283880318       0.134115347686468       9.660802322279251E-002
 -2.726639148498666E-002 -4.025044631047958E-002 -0.159149510288287     
  0.245869049224977      -0.161958842230596       0.107120555932310     
  0.236814318561699       3.415989985951697E-002  0.277232474552036     
  0.208420381351452      -0.227091347773245      -5.106582459971806E-002
 -0.334399736431203      -0.172089868318722       -1.13390753845667     
 -6.954202818678540E-002  4.857032300542632E-002  0.316815627186987     
 -0.203978650017689      -0.338264181541633       0.416327372535392     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.56455415373398       -5.04766845400191        10.1093864134560     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.93211071279914        2.16744553869234        2.51979057054979     
**************************************************
     Configuration num.    149
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.224242851219968E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07979612757119       0.364065837729227       9.935756110319695E-003
  3.579021840277338E-002   8.14565633506288      -1.180534493700213E-002
 -2.667856530710323E-002 -2.915997086803642E-002   7.67166492033471     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.288718600855384E-002   7.65540883925053        7.65451024621801     
   4.16894208164645        7.80217550493399       2.336948208167164E-002
  5.669568437338013E-002   3.54616076440840       4.831454681175463E-002
   7.72898537433645        7.63893791543271        3.81299305538641     
   3.98683763094418        3.84360328073165        7.65342209335989     
   3.61044562457308        7.33649709476321        3.83426790756914     
   7.64071473031220        3.50723289750120        3.89815432575739     
   3.62885363006092        3.14074739194808        3.86848261833702     
   1.83561349583246        1.36653375354387        1.91416486906710     
   5.86641259338617        1.63343025243521        1.94172692322852     
   1.82242570618027        5.50078060813986        2.01251166243315     
   5.85050756259348        5.63224661966666        1.98143660928403     
   1.83147848955043        1.39936936291542        5.75328533837381     
   5.94765717821013        1.62845325381358        5.81898558615588     
   1.89361997936162        5.47268547072962        5.79506746838229     
   5.94492045678471        5.69159628167856        5.79339138263499     
   2.02587753182655        1.00909675755132        7.65346507152658     
   1.42350300355406        7.36816773607732        2.25915501913044     
   8.06618994882195        2.07483871514141        1.65015359513941     
   5.56565902173926        1.90763488592176       6.008452404815812E-002
   6.36329751580846        7.92779748711114        1.59297764081314     
   3.76467065793548        1.12540584105370        2.20927874335058     
   1.55793655458703        5.71347113866788       5.272093466166894E-002
   2.25761250064082        3.66369703133165        1.65180423704509     
   7.76307484613150        5.34975116753778        2.23549307313071     
   6.20574834498938        5.45825486678849       4.591311669630901E-002
   5.59761060680795        3.50433274861309        2.29170052852164     
   4.05221284345092        6.06208453029790        1.65622783590019     
   1.54652293467105        1.72693102511929        3.87269517935639     
   1.53478551751915        7.29629873037923        5.43282340567730     
   7.98362942568398        2.04993758395841        6.10611179398501     
   6.25204877006143        1.40399502852970        3.85419823069515     
   6.24627995815261        7.87272250351689        6.09836402640658     
   3.70268673867124        1.13576358949616        5.47318064112779     
   2.28007561800684        5.22774806263219        3.87535136900858     
   2.19194428786839        3.54505053940367        6.06040126163930     
   7.80604531518783        5.40812112605579        5.51229064961456     
   5.75885625320281        6.18143636534358        3.93515012068088     
   5.54808781400485        3.50063195275401        5.42679694064500     
   4.05107880721791        5.98360289117814        6.04026673400211     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.496027785593     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.533949803919357      -0.245464413414194       3.363999595352536E-002
  0.555926242422501       0.565111509004000      -0.386975578638079     
  9.138436037302534E-002  0.509224752695125       5.159989548909578E-002
 -0.393832375477575      -0.468165345083601       0.404678329593238     
  0.430171840334911      -9.720183082494981E-002  0.182568236531718     
  0.341289650219116       0.496377288794369       0.529988733014768     
 -0.145780767588817       0.523605436961856      -0.200898320969934     
  0.548167675341199       0.299575837996129      -0.108945308871230     
  0.167728336782451       0.299112505097415       0.140873669529129     
  0.480597570993387      -0.352464987967775      -5.096195717144359E-003
 -0.171645810269873      -0.522337073599477      -0.759123135956408     
   1.53821221854186       0.341079821353882       0.234012829757511     
 -0.273908587180261      -0.210440369494857       0.494367288736923     
 -0.669286125302945      -0.309838581478046      -7.587611009708525E-002
 -0.510513197688968      -0.342353601770429      -0.254906487543161     
  1.432649962255829E-002  0.222862704137618       1.598177424312185E-002
  0.375949124944629      -0.175331093467497       0.407633385653756     
  0.578227398283962       0.119158593546091      -0.156104613192145     
 -0.131178877773969       4.698202738399206E-002 -4.903577655200893E-002
 -0.520596952334197       0.359128319430666      -0.390811643157248     
 -0.303421094228180      -4.122427304760629E-002  0.158225349269537     
 -0.455086427801886      -0.117576140536741       0.215114108218837     
 -5.759164461773667E-003  6.546340382078572E-002  2.720477427866144E-002
  9.136086601246918E-002 -0.512749905247523      -2.648392716621558E-002
  0.183753234189139      -5.063868588673501E-002  0.223034506296483     
 -0.326726292216813      -0.705513140820032      -2.298757349846748E-002
 -0.623140451551971       0.396160168490294      -6.466295142447599E-002
 -0.652339923904682      -0.290487985904101       6.668766537502958E-002
  0.127815916247977       2.790999739117163E-002 -0.463149767035419     
 -7.857649489984654E-002  0.640894896271957       0.104723685005280     
  0.409026333037942      -6.877390185928602E-002 -0.147847296876245     
  4.334044537905114E-002 -6.304360919072551E-002  0.119168449097800     
  0.178010858551368       0.338840010996692       0.134399917952909     
  0.191232092048220      -7.055255510279809E-002 -0.200469254016518     
  0.168332781240513      -0.153228116396219      -8.816294578384531E-002
  0.188680175103370       0.272123967341606       0.173081743780393     
  0.267406528771476      -0.307431270370293       8.296655461457589E-004
 -0.554288120453767      -0.225453953554488       -1.03186438649292     
 -0.180904605726713       8.507462961717202E-002  0.347452583900135     
 -0.436396033269461      -0.281751295004420       0.366652716886747     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.18854720892372       -6.89535723765785        10.9465692064220     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.633898104302315        2.76403023785551        1.66953868292636     
**************************************************
     Configuration num.    150
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.224242851219968E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08187297110631       0.357669344238102       1.624384067737912E-002
  3.580230004495044E-002   8.14433878419077      -1.696707959813156E-002
 -2.667267994870496E-002 -2.915353810534965E-002   7.66997253181802     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.704403372491924E-002   7.65239151104384        7.64953437758615     
   4.16662749468389        7.79620392141343       2.727122944069150E-002
  5.696350325544392E-002   3.55023281632238       4.662518902042785E-002
   7.72782008374144        7.62457073591467        3.81484667329090     
   3.98330314318563        3.84050701351948        7.65284200179038     
   3.61191441617574        7.33221533656076        3.83030175571542     
   7.64065475617412        3.49079268697052        3.90231347526502     
   3.62447884904389        3.13954476302485        3.87113729622065     
   1.83640440661835        1.36865462005577        1.90933974179971     
   5.86079346254749        1.63646903737766        1.94009516658751     
   1.81466455651870        5.50126134819349        2.01883002859816     
   5.86898207560629        5.61784033200538        1.97086241299311     
   1.83195345086409        1.39533125040677        5.75344686456009     
   5.94115241890958        1.61940924113272        5.82365987881091     
   1.90269251854594        5.46884002119630        5.78848711786691     
   5.94072364354690        5.69963453057307        5.79644698455364     
   2.02587579897963        1.01469967219614        7.64127009778723     
   1.42225383944020        7.38080332913657        2.26884586076060     
  3.797761316290407E-003   1.69455131803994        1.63419646578060     
   5.56449346799086        1.91008198083369       4.155662248508948E-002
   6.35065201701546        7.90734545079239        1.61745180366234     
   3.74801340976923        1.11525197742849        2.21209872457898     
   1.55747510132316        5.71548573059246       4.124799012029540E-002
   2.26299190448060        3.65509715575502        1.64501279008917     
   7.76432190502953        5.33388658390774        2.25200215819298     
   6.19889139160743        5.44495696703684       5.446794308769539E-002
   5.57476057820476        3.50075241060331        2.27754026775057     
   4.06777572233238        6.06444854510434        1.64692657566707     
   1.53942195389332        1.72574845969693        3.87326671251800     
   1.52438013188910        7.31857917862120        5.44341670813620     
   7.98118680042711        2.04982675509814        6.10925009245485     
   6.24723657556675        1.39927674161878        3.85160113478076     
   6.26024417647009        7.85325177034369        6.09671732492627     
   3.69213426541064        1.12558109910520        5.46959658046100     
   2.30413511619418        5.22584906213954        3.88812246692795     
   2.19945893035473        3.53130557111640        6.06888984886937     
   7.80462395525518        5.40894859088724        5.50825978535819     
   5.76833293951641        6.17617913777333        3.90989078568292     
   5.56054342799987        3.49086692543602        5.42158857658570     
   4.06089418010401        5.96656753867456        6.05337776325034     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.517033476724     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.602031354402893      -0.174064233373875       1.694866785043177E-002
  0.551276555944688       0.570466436294882      -0.367020774123914     
  9.979646222100373E-002  0.400407364804701      -4.592619513698243E-002
 -0.478605701234263      -0.345427552790347       0.471162024720712     
  0.514169103005531      -8.105301321632770E-002  0.211491367237730     
  0.447386248520595       0.559575001377521       0.468191419311677     
 -0.205150530422807       0.515630905005553      -9.393412377546365E-002
  0.618427071493571       0.209071454755259      -0.106566674587948     
  0.231197229157881       0.262065792004099       0.178868132591033     
  0.485605175941367      -0.597350300351634      -3.928118477635707E-002
 -4.579823731176293E-002 -0.565492208299834      -0.827644572700645     
   1.15077893979641       0.546940998902185       0.383489411342531     
 -0.436779972850781      -0.205151352881193       0.395314258875506     
 -0.531916292534023      -0.297801200762136      -0.279078581801629     
 -0.652645599618613      -0.150176557068038      -0.102111218525868     
  0.261565506103005       7.601308681795535E-002 -0.162547933774959     
  0.407909782124403      -0.227574493675529       0.622589992212853     
  0.665956077894955      -0.143000192534515      -0.270198604071120     
 -0.414463059200174       0.182477926106648      -9.843322872231709E-002
 -0.500897262748042       0.243380668211388      -5.628294269093163E-002
 -0.219719957670757       0.170505872990342      -6.860476509961266E-002
 -0.309583135109328      -9.017240521621661E-002  0.185347887995769     
 -3.381328649323679E-003  3.354510423713697E-002  0.210035584249252     
 -3.256738896792042E-002 -0.331978655033546       8.949747974592231E-002
  0.380817564764004      -7.206016085860135E-002  9.223027062335948E-002
 -0.167445310833783      -0.709665221061383      -0.149783382935602     
 -0.505854532044116       0.355533417393146      -3.072301449167857E-002
 -0.736167067413445      -0.348580122330445       0.115271430940220     
  0.169034885251871       8.153634992419405E-002 -0.493791443512842     
  4.691900048071524E-002  0.285274094251865       5.289448994618468E-002
  0.445719018171663      -6.443212793502377E-002 -0.120532910581621     
  3.612508882197507E-002 -4.309491969642246E-002  0.177188375505498     
  7.294147226112586E-002  0.429441915425130       0.150885006644281     
  0.344430647162739      -8.267200124667012E-002 -0.225685891421382     
  5.552095418443900E-002 -0.103852109847378      -0.299236919735186     
  0.107529030083763       0.400886434489199       6.303406158480121E-002
  0.274672014232183      -0.335788204026304       3.557319955996803E-002
 -0.674194897998665      -0.287355740324163      -0.682614294491244     
 -0.266632502438120       0.120516380092585       0.331896267223360     
 -0.574078461484320      -0.193113654437923       0.270120344181971     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.32941548403003       -9.31428042979827        11.2814520078511     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.797460921294076        3.54495506403526       0.747819250362312     
**************************************************
     Configuration num.    151
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.221964997222309E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19851955982428       0.297198411820355      -2.755000152822156E-002
  3.537828541332368E-002   8.08453990910256       2.971822561834688E-002
 -2.667562407356903E-002 -2.915675606759003E-002   7.67081914188655     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.73160311084098        7.59661224286945       0.196578592500479     
   3.74063516253268        7.35390023016445       0.246839368834512     
   7.84389243770418        3.44428193733774       0.222111379379358     
   7.40351368308817        6.94452186710546        4.04279441089045     
   3.65748627261032        3.34655391556287       0.261757832745087     
   3.20671776912246        6.92505771650082        4.10955683121133     
   7.13845981684122        3.03491756082307        4.05457120618349     
   3.23363974797150        2.87200409731673        4.08357132674195     
   1.43015684227695        1.03949560557840        2.09557495835223     
   5.50906724068280        1.10121717414901        2.12248578502440     
   1.39636127848075        5.02502458383784        2.15820911460775     
   5.50977887869416        5.14175106182205        2.14611694206110     
   1.38816215446673        1.00591228208360        5.96127818672186     
   5.48037736142197        1.14433262542527        5.94445568848895     
   1.37929959154512        5.05940420270425        5.98723795151349     
   5.47377065079969        5.15487610004556        5.97246584810934     
   1.72128583842752       0.640455095219692       0.242822535849836     
   1.07722650678068        6.91888750534831        2.42909448130445     
   7.72492690623879        1.62391644253342        1.77048020563600     
   5.08667444975176        1.39966593797522       0.198139498731013     
   5.89268948927202        7.28726127023780        1.80709159430217     
   3.31136280106600       0.643968933190929        2.49481200434087     
  0.925339454212491        5.24038524808647       0.290079605696581     
   1.82106770111679        3.16270690050034        1.82891654885779     
   7.41381797649173        4.78816550254523        2.49753891138543     
   5.82541039393382        4.76023633610103       0.191811935921826     
   5.08798947620856        2.95725840677958        2.39034245584807     
   3.70436915073176        5.34174724487053        1.67948010765538     
   1.13006858595003        1.47663870808768        4.02390775701041     
   1.03970141784860        6.94697143718161        5.74811219038806     
   7.68071511213430        1.69187188865126        6.17464325264860     
   5.95821288276412       0.873165829811537        4.02005984659645     
   5.81791712024801        7.26841487883493        6.31937384607807     
   3.28459502488543       0.693065827646705        5.68288265554249     
   1.89011189244992        4.80815835436333        4.04092518886326     
   1.81308861307325        3.19052971312432        6.32164622489170     
   7.46041446871981        4.95042750493960        5.62886128578247     
   5.19111573474934        5.57696481683406        4.10766348901900     
   5.13720570459881        3.03375586626610        5.60123918657643     
   3.56524947115131        5.47234256142685        6.31449926579861     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.480111801837     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.345267342141974      -0.272597403595280       0.183156680746009     
  9.687470673047409E-002 -0.224769792972687      -9.116488626831935E-002
 -3.149613285487400E-003  0.233709700896766      -0.205737670619318     
 -0.134141453183803       0.154325628789985      -6.414497177644521E-003
 -2.309917856013680E-002  9.809425355660568E-002 -0.387816249276473     
 -7.873750261195341E-002  0.274243821263612      -6.603171233545804E-002
   1.09580643185952      -0.294429659139954       1.132947057931866E-003
 -0.250231115796592      -0.465572620606778      -0.254077266230154     
 -0.114241866837868      -8.888464413313676E-002  0.998954705274518     
 -0.247546150473292       3.580271296273631E-002 -0.163125416768485     
  0.148140626805834       2.368527503378765E-002 -0.199735054841408     
  0.438477429909207      -4.378027929194990E-002 -0.552839728933383     
 -8.193556782577645E-002  0.393543431379238      -0.305402467066666     
 -9.065771711767343E-002 -0.609310506366858       8.976177720635067E-002
  0.227652729897921      -0.613558490902452       0.562018741320209     
  0.303447285743714       0.275043603457030       0.546314214113374     
 -0.402046312473713       2.270546813781144E-002 -0.637786547412080     
 -0.251062568710442      -0.196323048554523       0.396514634943495     
 -0.234305544621685      -0.397639388903950      -0.167506086030183     
  0.319607923775449      -0.382326964516566       3.916805662341054E-003
  0.178000243470041       0.274682982578868       0.108639636393189     
  7.236656038222507E-002  0.122762373822250      -0.210756655102086     
  1.528253343552678E-002  0.502270414043157      -0.442388429877116     
 -6.637556469656343E-002 -5.110486875789608E-003  2.526457170448426E-002
 -0.200845217716802       0.676300722783224      -4.884299774022581E-002
  2.387764280999493E-002 -7.755809002415984E-002  7.093287504119708E-002
  0.173439280203253       0.250110422139678       0.587102997740761     
 -0.726638348014964       0.655480989925296       0.698119769574135     
  0.160834980597357      -0.197901724961737       0.299219632422351     
 -0.136974214695581      -3.963321318024612E-002 -0.371481930980184     
  3.741391530550648E-002 -0.657052096824729       0.585534820193090     
 -0.203052112957551      -0.322785666279962       0.164864522283653     
  0.235652729982231       0.865002781722544      -0.104985693028854     
  4.465857096954481E-002  2.001975652211488E-002 -0.220359058987897     
 -0.276003862401318       0.482687940598164       0.222203481946325     
 -0.234100155171524      -2.484225814098880E-002 -0.248254374349515     
 -0.430065933447342      -5.074703193499244E-002 -0.170287903610905     
  0.262676263743066      -0.194245607024098      -0.713239016275888     
 -4.095400677468591E-002 -0.145577585081616       8.278375332105777E-002
  4.308610626181751E-002 -2.576111658544851E-002 -5.426209475019491E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.2694841001127       -2.26977399490546        4.18638145306255     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.12660875615174       0.438753940913178        2.36733864565540     
**************************************************
     Configuration num.    152
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.221964997222309E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08811931285290       0.351867823083958       6.404054605528423E-002
  3.549865707636028E-002   8.10545350116270       2.145819363269218E-002
 -2.682914958871063E-002 -2.932456117729139E-002   7.71496680499359     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.42741765680234        7.81118525066772       0.282964372063777     
   3.43985093049214        7.65924192791197       0.254881434508835     
   7.52395825215207        3.70796232558373       0.257125988328268     
   6.95159273264857        7.34721136783402        4.08773462072117     
   3.40607855157236        3.71769435491880       0.129642787395322     
   2.84167264310291        7.22910298696292        4.06471835708551     
   6.89546113359585        3.36127429632411        4.04679154243212     
   2.93522016220884        3.08689320938966        4.00456148238653     
   1.15026387615543        1.30711543262404        2.07183164549725     
   5.15121186370100        1.49441488472619        2.09220144567196     
   1.12083874432481        5.28753523847983        2.08562862015557     
   5.22449531964064        5.51796482502819        2.13746498382688     
   1.07438214740903        1.27774956650001        5.95179001520379     
   5.10702311967426        1.45435113280847        5.96161643245448     
   1.11942165389500        5.27849537909541        5.96485205272846     
   5.15847766408854        5.48922447278000        5.95809905919436     
   1.30538702523804       0.790924840519115       0.175204450476748     
  0.867001810631496        7.14416443611412        2.48863628964085     
   7.27523533923884        1.94931934016445        1.79852011919399     
   4.57415453225091        1.67990606651920       0.228646019263623     
   5.59655563120099        7.67687737837786        1.82953362273349     
   3.04027997033555       0.985090573456501        2.37277283860470     
  0.769348377881273        5.50072526369047       0.181256445355799     
   1.48372603287421        3.46138920437978        1.73206073010407     
   7.08596693035899        5.16566473936562        2.46262903117445     
   5.50450588266552        5.13817287029060       0.150150506399749     
   4.80729404120112        3.36486504082224        2.36709686465689     
   3.32920504140449        5.83426139842887        1.85943294021138     
  0.828827210931551        1.58470268041559        3.99570021474318     
  0.731246529251374        7.15615873136354        5.61194276806240     
   7.27488654664745        1.93669170842556        6.27910630694770     
   5.54296294574945        1.23967206399754        4.08247750137206     
   5.57288152129568        7.70409370034892        6.34129857695943     
   3.00798806628553       0.986694818897684        5.58928547287204     
   1.53468116607043        4.97674374675607        4.03089386427220     
   1.50851229161840        3.38608903977512        6.23541039054694     
   7.06928384876044        5.30686152637082        5.59391165277812     
   4.89173393562665        5.91687060017354        4.04065746034426     
   4.66857895288917        3.30965498183647        5.62046722203968     
   3.27336169712023        5.84634004454095        6.34573755655056     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.614743262850     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.349702432004481E-002  0.117220941580757      -0.626409439964431     
 -2.555652038235700E-002 -0.163835719019525      -0.263846921099069     
 -0.244985125325841       0.454429422790341      -0.479797460042280     
  0.609482595859965       0.173895574733272       0.278660228051790     
 -0.416881450772282       0.278597049412920       0.302472533315482     
 -0.162933041610735      -9.075878586570341E-002 -8.168975421359745E-002
  0.291840636037938      -0.165646609729443       0.302886655381796     
 -7.198340891210066E-002 -0.198831217002767      -2.166331658716928E-002
 -0.416355646685528      -0.446685709799086       9.390412978515644E-002
  8.174144949579445E-002 -0.450599022595062       0.313617521211346     
  0.479317981640089       0.324790222119263       0.784151348478485     
 -0.700558253828744      -6.791488748391838E-002 -0.373084823409390     
  0.410932003805739      -0.393646437258989      -0.292709558561133     
 -7.639432843712075E-002 -0.420572316108886       0.525241693124408     
 -8.699693066534965E-002  0.146995791357414      -0.558405229900650     
  0.210299311541580       0.445139283258800       0.108915706593134     
  8.223244547224449E-002  0.337225793746451      -0.138416825903128     
 -0.606498335776329       0.210138060687073      -0.324162225236453     
  0.301522398010238      -0.331612891407442       0.263699514415671     
  0.776477185130655       0.132662292148758      -0.749718063573973     
 -3.573594874028694E-002  0.243897820689462       3.542968715988376E-002
 -0.337453738587872       0.105932718337715       0.384244785281744     
 -0.171081040529358       0.344093404959469      -0.198624142460146     
  0.196384644705067      -0.730749277121681      -3.878096325605830E-002
  2.229827784189322E-002  0.276277444915433      -8.565652090019149E-002
 -1.863258435145030E-003 -0.105126743037732       0.281634904998000     
  4.718106558012936E-002  1.136003425227642E-002  0.247651942578221     
  0.105560823418875      -0.276227046545756      -0.356788112278829     
  1.046143305088693E-002  0.326773735413347      -0.129052365651404     
  0.172670142700828       1.166435880585363E-002  0.223033051681115     
 -9.736574608665205E-002  6.956605020886339E-002  0.238394025492960     
  8.489975230268369E-003  7.627850557625669E-002 -0.664732583929484     
 -7.114203803645876E-002  9.063597001391091E-002 -2.657220102045837E-002
 -0.463805280504822      -1.873161702502664E-002  0.267863272870432     
 -5.080766040977737E-002  0.321886540619329       2.675276909010697E-003
 -0.143287464243491       0.112398458419452       0.310491040092315     
 -0.327023838491010      -0.580668129009344       0.149414441360471     
  0.173379162416684      -0.150449936649480       0.323746748412829     
  0.572410957291665       0.336627724464934       0.282602882871168     
  7.946646598470609E-002 -0.412712274265250      -0.295741331191677     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.70552891200968        4.74637488997233        1.83704281988210     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.53659330520207      -1.085618761564384E-002 -0.278027893118072     
**************************************************
     Configuration num.    153
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.221964997222309E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08922739822839       0.348486063821421       5.948132336845698E-002
  3.551421266532732E-002   8.10914781894619       2.164829044445742E-002
 -2.683547436315152E-002 -2.933147422663591E-002   7.71678555160330     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.42948244803498        7.81541172367255       0.274282699283756     
   3.43397879838552        7.66952455721025       0.254757538173356     
   7.51718348130833        3.71699501206067       0.255124578781989     
   6.95388524202169        7.34633270789106        4.07805320529862     
   3.40093504961527        3.71866107917198       0.128210698872020     
   2.84534501188163        7.22253010007680        4.05533300855179     
   6.90125536687980        3.36149271429285        4.03937571715318     
   2.93677344678335        3.08677043560879        4.00663513614740     
   1.16040823835457        1.31504477484813        2.08087476065523     
   5.15216986864176        1.48932005320468        2.09642052844144     
   1.12634031869981        5.28931076824462        2.08663875854764     
   5.22787858053881        5.52110298579181        2.13571468097929     
   1.09264022720805        1.28018005864811        5.95079439847627     
   5.09662223258984        1.46218337022596        5.95018866054613     
   1.11159396023565        5.27693781728569        5.95982695766466     
   5.15091474736967        5.48373949230503        5.95745927980046     
   1.27106401299013       0.790523778701876       0.180639783771407     
  0.841880625799166        7.15023329558302        2.48082195031851     
   7.25713875048963        1.93778197761336        1.80818816118730     
   4.56288514978785        1.69147712896756       0.237302117059433     
   5.60100247242239        7.68145227732844        1.83168235655846     
   3.04318995914052       0.987292166356742        2.36104564659213     
  0.761052106732522        5.50332370579081       0.191968845011908     
   1.47957337276473        3.44952074717433        1.75319790952864     
   7.09140690017436        5.15604822192389        2.46084239932905     
   5.49187640448831        5.15566456372599       0.145399591431342     
   4.81038805278398        3.34276885585846        2.36261545474269     
   3.32083321421410        5.81652689507843        1.85393324712209     
  0.818971789442408        1.58598841613077        4.00590072832030     
  0.735657647095079        7.16086636475712        5.62705777446367     
   7.28735153169865        1.93695993268225        6.29802193691047     
   5.55386887373153        1.23451256534220        4.09376368405792     
   5.55599095501298        7.69913340721399        6.34611669326562     
   2.99517800314099       0.964254097221739        5.58219268864873     
   1.52336377284714        4.98980809686660        4.02360140717325     
   1.52651632077382        3.37928913376865        6.24236884389202     
   7.05671369417963        5.30666770195133        5.58707931538014     
   4.89191683966069        5.92187947302428        4.04782900125601     
   4.67481574947985        3.31219740239591        5.63427623241478     
   3.27464529230699        5.85605429364578        6.34656173143254     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.587044081411     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.159077840843174       0.176986643415430      -0.613799944249336     
  1.909491894133377E-002 -0.220071068103962      -0.359923445050958     
 -0.267273926799973       0.227490406081667      -0.413476546561103     
  0.605709072284862       0.206023518905053       0.382847250963528     
 -0.382799524179391       0.344339753979340       0.403189022852814     
 -0.222502275833819      -8.489930490790602E-002  1.083217766101277E-002
  0.280524239594735      -0.235000395353605       0.350510998949068     
 -0.112034869039653      -0.104734548091022      -6.750929809725051E-002
 -0.792030213233020      -0.484888657135079      -4.622167304644986E-002
  0.175058829362132      -0.493078777684427       0.225055305748003     
  0.376869653032303       0.336968668690630       0.738024933818256     
 -0.753553361512136      -8.953337239564961E-002 -0.397319668451643     
 -5.561147515151182E-002 -0.424534813274268      -0.115171679513015     
  8.215484526726420E-002 -0.745046227468393       0.855781397985787     
 -4.737923231209960E-002  0.241579740871272      -0.401402660510510     
  0.223160611813715       0.605123429346037       0.136117798691237     
  0.435213614620986       0.359729457460241      -0.154459609535181     
 -0.413842242711939       0.142177064133135      -0.268576861611083     
  0.440323022624525      -0.184086276835293       0.220598916578064     
  0.772889605106171      -1.531861132623535E-003 -0.904548479810580     
 -0.135469440860737       0.188975929422240       6.843519433423767E-002
 -0.305144304336750       4.889276505009588E-002  0.525642343041046     
 -0.102279748824145       0.217317069253457      -0.356369762174975     
  0.201569450743944      -0.606941842876799      -0.106799613186615     
 -8.728095639240209E-002  0.316884751165119      -0.116778178654382     
  9.391280448869338E-002 -0.212122826010086       0.377336532449072     
 -1.457867845917639E-002  0.256333787893931       0.374472279746483     
  0.153218847539898      -0.180895727478977      -0.292656472075376     
  0.145223086065504       0.330517955744693      -0.170445300467721     
  0.144786166181145      -7.225021845901099E-002  0.125961033958464     
 -7.973328963260902E-002  0.105402910164521       0.112735577787182     
 -7.051391497089725E-002  0.118636636948908      -0.773034971496095     
 -6.281301688905215E-002  0.279239965170432      -6.643225807669279E-002
 -0.280035548220725       0.113278789275748       0.276194883387772     
  5.080172571972880E-002  0.196107051098391       0.111249939013537     
 -0.211667728215939       0.222094060581986       0.207575621841004     
 -0.183517484082009      -0.609760304907855       0.187517995886712     
  0.134109776492132      -0.212324542799103       0.135180508948406     
  0.439468417843664       0.383878554388360       0.116003480749555     
 -1.125235529574023E-002 -0.466693502881683      -0.333224941560253     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.62230260999891        2.55412188736088       0.611586043545129     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.15461619647020       0.758266691360584       0.507168275027985     
**************************************************
     Configuration num.    154
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.221964997222309E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09040880462040       0.345210133234087       5.546726102349107E-002
  3.552779947552148E-002   8.11284551369357       2.241153877379174E-002
 -2.684188769746547E-002 -2.933848407291643E-002   7.71862976441307     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43130833432957        7.82023540964603       0.266275325894821     
   3.42801055856536        7.67970150700797       0.255302969865732     
   7.50944510583179        3.72682233836218       0.253453977547689     
   6.95711598271861        7.34569439463717        4.06990421074597     
   3.39507120137152        3.72116376576371       0.128397056609560     
   2.84917199351549        7.21622187466238        4.04658528382694     
   6.90739649044817        3.36177490615218        4.03309088370822     
   2.93805430337703        3.08639669024473        4.00867227506731     
   1.16612581520109        1.32012517513397        2.08990715177318     
   5.15378386645286        1.48282188168533        2.10147319858114     
   1.13350675897344        5.29345723095399        2.09101259133589     
   5.22772063794143        5.52371143689692        2.13190142542049     
   1.10985993482316        1.28142134557264        5.94967117926115     
   5.08707558250561        1.46724629525821        5.94299896387053     
   1.10313013353518        5.27776768170949        5.95334121958178     
   5.14463473277764        5.48074495896779        5.95825139942560     
   1.24228100493380       0.795785041944522       0.181689599831474     
  0.809796525675582        7.15750858059547        2.47011339414093     
   7.24675978220942        1.92250025840580        1.82220266572676     
   4.56424601120191        1.70093089769141       0.231242573481277     
   5.59991722235328        7.68873536395900        1.83693597606664     
   3.04465886015528       0.988501046938725        2.35712344043453     
  0.753234505849654        5.50922714964727       0.201653809495759     
   1.47897633390042        3.42850194912814        1.77247322818421     
   7.09444274839613        5.15318077848706        2.45701861285967     
   5.48103075300754        5.16904076498169       0.147191890095766     
   4.81324809582913        3.32582169316402        2.36498840355433     
   3.31485058184593        5.79774165018040        1.84442638542983     
  0.812945059671011        1.59310332541402        4.01427885366181     
  0.741668797671149        7.16584188301047        5.64371286303922     
   7.29735871569905        1.94104260975671        6.31923856466571     
   5.56432973216256        1.22859489416638        4.09268042808138     
   5.53931765612064        7.69772035484331        6.35055359380301     
   2.97893300526749       0.943901140528209        5.57894520734470     
   1.51302125121175        5.00714415775802        4.01932796319790     
   1.53934411528736        3.37719370704623        6.25223430401814     
   7.04036980888051        5.29772964492832        5.58524978619733     
   4.89276010056594        5.92474801358835        4.06038134413780     
   4.68841314065580        3.32165661077758        5.65160585278471     
   3.27518756511095        5.85817836202505        6.34155589030502     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.585033809533     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.257182781076537       0.236173980829830      -0.575180082925353     
  6.171722659531518E-002 -0.261087234629547      -0.470879370487395     
 -0.263585380269784       1.814498769165505E-002 -0.355644099376989     
  0.554784127163870       0.215405481638187       0.454765291290714     
 -0.328971800797244       0.352478933178619       0.453836470372927     
 -0.232115430254440      -7.071846901140114E-002  0.119411156478252     
  0.231617271077452      -0.293885446910665       0.397273166696050     
 -9.811604838096818E-002 -1.621620807956087E-002 -7.040825347484740E-002
  -1.07047083169998      -0.513040898831003      -0.191002279892428     
  0.238376202531486      -0.475220840953659       9.117832485944175E-002
  0.230968836667328       0.223112983932837       0.592728997089814     
 -0.717831505772051      -0.111174521763868      -0.348061465094651     
 -0.560042972925706      -0.401130292110216       5.966501109572837E-002
  0.257693164312753      -0.912169053995599        1.01968384155907     
  8.008484585597693E-003  0.286761230640368      -0.187255783663641     
  0.214719747765407       0.683045138287622       0.192176030754135     
  0.755211121355818       0.344136002512496      -0.110687955205027     
 -0.175003332897692       8.059755189784493E-002 -0.198859694751507     
  0.512047753580896      -3.680322930453048E-002  0.146106928205299     
  0.705859851418108      -0.105220631978823      -0.854168895137439     
 -0.204415802792931       8.562747755757087E-002  6.084793492888239E-002
 -0.264043364979064      -1.530433571963952E-002  0.578695016282186     
 -2.769658870980549E-002  8.569675738241687E-002 -0.456751175064417     
  0.179223054306700      -0.305289500041310      -0.128605357075507     
 -0.171055591215148       0.329979293115877      -0.115608534003923     
  0.153100950002578      -0.262594396140807       0.417752902114716     
 -7.049438442961527E-002  0.424050109922760       0.442467201686344     
  0.138201881367095      -6.963451670786969E-002 -0.205765067030058     
  0.252459134035136       0.301528162919929      -0.159162224820388     
  8.740226225063548E-002 -0.126939086264182       1.105043248618397E-002
 -4.588124808874088E-002  9.884737001895159E-002 -4.323672057408586E-002
 -0.161245720647796       0.167874019391564      -0.680016074787670     
 -4.522832693504304E-002  0.371750269772533      -9.520577636847494E-002
 -2.852056822003635E-002  0.210218526400113       0.244722015852151     
  0.137007606289262       7.255855160959167E-002  0.158156430772770     
 -0.256836214221210       0.293697269768686       8.369648123766529E-002
  2.384820853779274E-002 -0.563064780015596       0.209080716141467     
  8.083495735308679E-002 -0.228504246813475      -0.138447110148215     
  0.277428664042038       0.318056028339662      -6.831852890130187E-002
 -9.754299266767434E-002 -0.445228272900802      -0.297983319834904     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.71661817880949      -0.157850962142495       -1.04655983854515     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.61257273955096        1.16788028481413        1.06186019092473     
**************************************************
     Configuration num.    155
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.221964997222309E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09202564947742       0.342017297916736       5.193508283938657E-002
  3.553787345329877E-002   8.11625257088419       2.382124209522302E-002
 -2.684767698259643E-002 -2.934481182644589E-002   7.72029452618501     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43331459709002        7.82548469552829       0.258312048299819     
   3.42236373802214        7.68925783420966       0.255685012812326     
   7.50102992900062        3.73661133863881       0.251459453233617     
   6.96089517224129        7.34537237306405        4.06386927359317     
   3.38927168725000        3.72463699138464       0.130530696491282     
   2.85344080342548        7.20976948544845        4.03843986018055     
   6.91435302174882        3.36145427677849        4.02745059085796     
   2.93878536776069        3.08540726725599        4.01090072656628     
   1.16552370588871        1.32256409504407        2.09849262506440     
   5.15663350799801        1.47515475234671        2.10661320636073     
   1.14080363775909        5.29762666479747        2.09871969665052     
   5.22600574483663        5.52563779841289        2.12722336073235     
   1.12453975142056        1.28049487402030        5.94837510147372     
   5.07886721702529        1.46783503785570        5.94007562799310     
   1.09361412776315        5.28052997477583        5.94551309018828     
   5.13993558575341        5.48057504822102        5.96051558775002     
   1.22333185594500       0.806017913812952       0.180283865261733     
  0.777461786470377        7.16688962428478        2.45424335734095     
   7.24447453513673        1.90633108727606        1.84060438596304     
   4.57565229453515        1.70790663959938       0.208681714651111     
   5.59587926054408        7.69842791479933        1.84391048658991     
   3.04469719986510       0.988757463375451        2.36174278318870     
  0.744926959866239        5.51566142288159       0.206664846039964     
   1.48221889187357        3.40357455190938        1.79150598969364     
   7.09304595947020        5.15566851758724        2.45165620307829     
   5.47243864066311        5.17807679692218       0.155074135233296     
   4.81413596173570        3.31460061378685        2.37435941600387     
   3.31179348939876        5.77885380780274        1.83332184066701     
  0.813820234335165        1.60384646705613        4.01887299054161     
  0.748186628008519        7.16909207518257        5.66162890442007     
   7.30742365878567        1.94784623906125        6.34127225637596     
   5.57375684070145        1.22655259365116        4.08211064588020     
   5.52409150000425        7.70260390207457        6.35549995083536     
   2.96301036269206       0.926985811198915        5.58029139943921     
   1.50335244259707        5.02453558969886        4.01815868950311     
   1.54934985653625        3.37786341421728        6.26168510106782     
   7.02544158324235        5.28083972112294        5.58979923497357     
   4.89583236276641        5.92517467065740        4.07355932577656     
   4.70712044720734        3.33487706994453        5.66779189125063     
   3.27670122006914        5.85219881450738        6.33164534971373     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.603584982877     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.322612223316272       0.288264217518926      -0.510452188739188     
  9.345264143047981E-002 -0.282838714297384      -0.569095215299914     
 -0.235057562798738      -0.147780754440051      -0.324404081853398     
  0.474816528142457       0.215604816259834       0.484144492731486     
 -0.269898469588950       0.309904711298790       0.444809626564233     
 -0.205484462212244      -3.372089119171879E-002  0.234431388713748     
  0.147199326591624      -0.329135779057971       0.452060519312408     
 -4.302558856098812E-002  5.091000518572561E-002 -4.638119357976347E-002
  -1.19863776140692      -0.540309165473667      -0.319578660307122     
  0.241303535028046      -0.362353675393773      -6.384981147632759E-002
  5.965952144317880E-002  9.239961883386197E-002  0.343845559771015     
 -0.654999888073344      -0.138108788867138      -0.262934748492118     
  -1.01999489147128      -0.311469296373073       0.224140557923953     
  0.409302503579275      -0.864619595241598        1.01338933240363     
  7.938394516721980E-002  0.245701043262100       5.952895406728030E-002
  0.209762374734621       0.654868873795192       0.253570365174287     
  0.986719815900096       0.290927326211934      -3.221669872851616E-002
  5.366373834496379E-002  6.131950719180832E-003 -9.847017315996549E-002
  0.530158952424376       9.496083686479537E-002  4.019127302582873E-002
  0.598953775063509      -0.170187602797972      -0.596928234320409     
 -0.242837895300772      -5.266482575299539E-002  2.502086414969287E-002
 -0.223099626210575      -8.110375920878814E-002  0.534978852007727     
  5.196493535740997E-002 -3.783386675220522E-002 -0.463936427924031     
  0.132313781715268       6.004161399083629E-002 -0.138976909600121     
 -0.187090558450625       0.319662031655671      -8.313175916526722E-002
  0.183823225391195      -0.262995578969633       0.399773498664203     
 -9.473461985041569E-002  0.485621225841377       0.424884388853529     
  8.191139216681380E-002  5.743859725818936E-002 -0.113667701553225     
  0.300431412590837       0.245000402226635      -8.962957863093014E-002
  8.587385206772519E-003 -0.128268851791021      -0.121161289671618     
 -1.716823969600402E-002  4.987860353491614E-002 -0.214400640002116     
 -0.233784385468933       0.168634799117224      -0.432184326076752     
 -1.145887967864517E-002  0.337740865460791      -0.126471140737197     
  0.246686651034546       0.236676255559521       0.174581305648282     
  0.193125768630286      -8.674264616203598E-003  0.155400066942996     
 -0.293957525379598       0.343960758600105      -3.162128917049601E-002
  0.229299383009719      -0.448283015174928       0.208064968423076     
  2.619308826378461E-002 -0.189051083431002      -0.414038917081511     
  0.122478744440784       0.170869100166036      -0.220149038188306     
 -0.183796882106340      -0.351924078995496      -0.210638704693192     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.38111879195517       -3.11765685626970       -3.24785101027172     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.92628832864647        1.26648918078731        1.37208300607556     
**************************************************
     Configuration num.    156
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.203798246240350E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18087820566489       0.320436704231514       7.859632899532541E-002
  3.565362093127997E-002   8.08313373710140      -5.162183105505305E-002
 -2.670315535075503E-002 -2.918684806456933E-002   7.67873601223639     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.37554753254955        8.09616479620932        7.57320699008477     
   3.35477098885959        7.89138094665345        7.60120295653975     
   7.51536883186745        3.99173558496894        7.65677507621126     
   7.01260405145400        7.61833552700791        3.72927608838816     
   3.29010012904177        3.98942297791368       9.139616393057820E-003
   2.84034015811980        7.47367438905078        3.71616436816803     
   6.85509805007039        3.62677833375648        3.82240959182063     
   2.98083011421960        3.31534623890893        3.81938804030479     
   1.09599014028366        1.60198124366631        1.88292922014126     
   5.17700894903782        1.71665377267907        1.88524874534376     
   1.05014992074625        5.52951014916163        1.83679441076431     
   5.20683385715701        5.74831143865967        1.83616511552677     
   1.05128418958682        1.43056600174011        5.70974568296991     
   5.14764236235113        1.72166604169946        5.77936717289160     
   1.03176334920158        5.47313401534024        5.56499187824102     
   5.11915405883084        5.74379306627852        5.69288599363294     
   1.24151850233635        1.04143998754201        7.57398784841635     
  0.759691320075417        7.39815986067933        2.04185851388193     
   7.38221154690184        2.12656344094339        1.57316886149516     
   4.66163724437574        1.97184518683797        7.66159525969798     
   5.51314879927092        7.86244557558802        1.58755394129882     
   2.93345892580407        1.25800016363540        2.28076641059229     
  0.585790991486944        5.80720736553211        7.51911204848446     
   1.39441678495195        3.63607302616582        1.55969352191236     
   7.11299744557956        5.43130183527557        2.19269095818290     
   5.50325523935839        5.37507079516079        7.64552334495899     
   4.86279358226435        3.59541873651048        2.15494503043720     
   3.31095818562500        6.02283053433233        1.43387340424487     
  0.719124965219908        1.89596126364038        3.81267341797361     
  0.667647147302400        7.37302683312419        5.23855556421035     
   7.28784365848487        2.13414975390452        6.15882917623410     
   5.45740108537801        1.52200058992969        3.81945353521766     
   5.42356694095829        7.89466533646354        6.06126341052045     
   2.95769638133772        1.17283871301852        5.44958819406769     
   1.65644214092625        5.32617697593760        3.74213213519279     
   1.48226283314336        3.68370069422312        6.06532122979119     
   7.00745643623001        5.46860220077972        5.36072099430064     
   4.89506162460707        6.09518458969298        3.74501104897113     
   4.75946472855512        3.57401200030919        5.43653697677181     
   3.19958363424826        5.97143861734249        6.02743128208075     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.412271661648     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.183829101911463E-002 -0.373239152133868       0.419475408973005     
  9.101205077008770E-002 -0.320471003230347      -0.233836566914992     
 -0.467304141818461      -5.825448181144849E-002  0.102523064739649     
 -0.196626294124582      -9.455927270202727E-002  6.747825574983073E-002
  0.403256789195929       9.551620953605476E-002 -0.606890847293639     
  0.274022748919146      -0.341424195810442       0.334081250622281     
  0.261794002059985      -0.269545210804679      -0.108579404178826     
 -0.101487993124137      -0.126339383514902       0.260537618171867     
  -1.00699350697885      -0.704523641193223      -0.341572405910800     
 -3.249262588964735E-002 -0.218340946589550      -0.268538158151972     
  4.366258256603277E-002  0.412992947916719      -0.336301678532407     
 -0.106032244359736       8.722906402897729E-002 -5.440919396536606E-002
 -0.341405039438523       0.656521686824771      -0.370906792955877     
 -0.290615037701753      -0.377497916194922       4.401745087327308E-002
  0.149727198325128        1.01573200534127        1.07395939011518     
 -0.122725535979243       5.405920305298029E-002  0.330633351192802     
  0.398564971350452       0.133121834558939       0.619380210805224     
 -0.202118805706945       0.243220221251319       0.653770643613142     
 -0.271549089843467      -7.215740836071503E-002  0.285187539548548     
  0.113275283815945      -0.329372738606629       0.285865641206981     
  0.257304704706868       0.697303734942871      -0.195015049558842     
  0.228181683201200       0.286829941662958      -0.410537810350830     
  0.266835356805824      -0.384358589798838       0.106352031602291     
  0.285417731975245       0.367426451299489      -0.174975255820133     
  4.946533010193267E-002  0.158463799980422       0.330538498159570     
 -0.246546976747075      -0.158490520514989      -0.380918943600799     
 -0.320790633617585       8.927116437547473E-002  0.388385853067479     
 -0.207566907718626      -0.161250150919739       0.347012291474234     
  0.226586115724303       5.603936759760184E-002  8.450070778629655E-004
 -7.673513467436906E-002  0.118069870472505      -9.007791859596326E-002
  0.164662104527269      -0.337949016988616      -0.541748152751557     
  0.414900984598294      -0.319872170297361       0.166266739767299     
  0.436993611070040       0.199423198256303      -0.276268718419594     
 -0.322821577304648       0.164962826504562      -0.366920910587023     
 -0.439905081993234      -0.398249467218894      -0.420682898426354     
 -0.299806938518565      -0.335452396351500      -0.476287809640311     
  0.448664565459016      -6.842225666341231E-002 -0.160003479176652     
 -1.353699507322149E-002  0.138137002381200       0.165474742770801     
  5.522571815755495E-002  0.195221339691267      -0.126391617708798     
  0.537470212104780       0.182461044017561       3.947126653531533E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.4798143217719       -1.24074971756207        2.15980954044158     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.40433665786627        10.3678882014605       -3.51260074596853     
**************************************************
     Configuration num.    157
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.203798246240350E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17984009896391       0.321834033876704       8.422352473087932E-002
  3.565846879258825E-002   8.08257965935482      -5.372522998696964E-002
 -2.668984089319479E-002 -2.917229521324194E-002   7.67490731845838     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.37229369794477        8.09536375233887        7.57174749929898     
   3.35761118225922        7.88174660208823        7.59733216563497     
   7.50746391806860        3.99082115881895        7.65150753810305     
   7.01589005976223        7.62710688540455        3.73060191839560     
   3.28580277334022        3.98806018146465       1.200798416265057E-002
   2.83912890529015        7.47471603960038        3.71092029398339     
   6.85629344946685        3.62910407200383        3.82307918625558     
   2.98710125900500        3.32189929871970        3.82143492797903     
   1.09785143536855        1.61226437022878        1.88906708331420     
   5.17519512073037        1.71520847447652        1.88642323812440     
   1.05148092713011        5.53988695292819        1.83255582280447     
   5.20952575332377        5.75490228987486        1.83491508280792     
   1.05074148322627        1.42767136016332        5.70936880236107     
   5.15882571532675        1.72625125690131        5.78536646205781     
   1.03222879329512        5.47072704214280        5.56874330045196     
   5.12236139349561        5.74275231539633        5.68367543905189     
   1.23330178089344        1.05266112131898        7.58666504010640     
  0.761844767043082        7.39289599128840        2.05933626804486     
   7.36796476538555        2.10862572136665        1.59406435141607     
   4.66826216237929        1.98953883142391        7.64207681278708     
   5.54251570469383        7.87427334556047        1.58190910218473     
   2.95680518959951        1.25000783023733        2.29389925363353     
  0.610236434939333        5.81594567001610        7.53180321288900     
   1.39072303971973        3.65390266063071        1.54700330028391     
   7.12274749910850        5.44989359041723        2.17829437648998     
   5.49293202571878        5.36948188097980        7.62880276665623     
   4.86650836939820        3.62628787050286        2.16888428843300     
   3.33243687029016        6.03382430273346        1.44474377165202     
  0.708418225970555        1.88482245271746        3.81573532441666     
  0.661986662970021        7.36128290219116        5.23409639992431     
   7.29331797530773        2.12454100053438        6.12350021944565     
   5.48342419114608        1.50776249979109        3.80768175203850     
   5.42555983317192        7.90790075291063        6.05802982671885     
   2.92535820388727        1.19363817303039        5.41447339643101     
   1.67163221612136        5.30073625661934        3.73223654443439     
   1.47835122695762        3.67586992040637        6.05242997845686     
   7.00054909871572        5.46952036446679        5.37435852662584     
   4.87594175737768        6.10642838235602        3.74512308487113     
   4.77017085657428        3.57583479020602        5.43129019232100     
   3.19519113607669        5.97719039267282        6.03290046154221     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.467752513898     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.465371097131852E-002 -0.370763603486546       0.434505877057910     
  3.747288919174423E-002 -0.202563050536030      -0.273649392955509     
 -0.399875852048443      -7.983953490771317E-002  0.141118578603979     
 -0.172581471081791      -5.389955188277281E-002  3.634525824451282E-002
  0.395956000589105       0.176196711142262      -0.632674153079031     
  0.197651391171049      -0.376972985579623       0.384553499263436     
  0.298815283821938      -0.298176113304077      -0.166129707989440     
 -0.112519583904735      -0.206715241686064       0.261065515595038     
 -0.946493793312997      -0.787408193048613      -0.307591181679220     
  4.723001453962723E-003  3.657051711852419E-002 -0.259688372042371     
  4.939293920808134E-002  0.264964171216081      -0.240889800476077     
  3.427925404734987E-003  6.205902384785556E-002 -4.443219821694839E-002
 -0.475702187760055       0.718989354771733      -0.470717624253164     
 -0.273860902354963      -0.337000067517347      -0.258227654899148     
  0.251420177978477       0.978712986009502       0.869608674702275     
 -0.313278580262622       9.241763857898713E-002  0.399203322855741     
  0.497965696646581       9.057298846855454E-002  0.511291797913102     
 -0.143290838777577       0.329017439806827       0.592411586180061     
 -0.149245489781604       0.106923090955887       0.133190319144267     
  6.229703031241609E-002 -0.394279455945754       0.548808353786062     
  8.796577947441368E-002  0.556874002376055      -0.263020038400011     
  3.484231810493072E-002  0.435286497625025      -0.594803924753392     
  0.168094887265862      -0.425114606671109      -4.314087097274684E-002
  0.272913962806421       0.172548489397123      -0.176568196403343     
 -9.083973373638210E-002  6.251076941794220E-002  0.398495066049188     
 -0.184724713192993      -0.125930943477942      -0.253437693214760     
 -0.274994794824249      -0.267346136569346       0.279233169261824     
 -0.346877624108804      -0.103321425413524       0.219968433168844     
  0.258742176449187       0.105596370138052      -0.169395141920400     
 -1.774749780002174E-002  0.136834880963004      -2.792548775665393E-002
  9.519813848626221E-002 -0.227167628373819      -0.240866516526380     
  0.268594469844320      -0.162878886315707       0.357304116334887     
  0.358310560924002       0.107506500572034      -0.209136371698497     
  2.693321553826835E-002  3.901002872907253E-002 -0.127981242869779     
 -0.593277401102844      -0.177745849569242      -0.277717001848112     
 -0.326960448153353      -0.240631063950795      -0.358668111945804     
  0.573753816994481      -9.191050564046116E-002 -0.221660950840154     
  0.183603221219401       0.102560550710536       0.191296594845947     
  4.856840828416973E-002  0.177136257185627      -0.157823276542108     
  0.577395648946428       0.157627747165343       2.679105648634546E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.9318120470135      -0.905335110888299        3.00608081352125     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.29573566880662        10.2238204706644       -4.54549622923974     
**************************************************
     Configuration num.    158
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.203798246240350E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17737096033579       0.324356630988096       8.918373757255404E-002
  3.566083013892064E-002   8.08190862260900      -5.525847951294252E-002
 -2.667642523159624E-002 -2.915763174475948E-002   7.67104952253495     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36820049699704        8.09437588902889        7.57100668188084     
   3.36008822111390        7.87232931054926        7.59362112031982     
   7.49784150213115        3.99035989401545        7.64640571832773     
   7.01781974691828        7.63680103519841        3.73206470628101     
   3.28125176106222        3.98703389720925       1.361982470598927E-002
   2.83768978292077        7.47540381247407        3.70705233713200     
   6.85693030954611        3.63191143090779        3.82382749527410     
   2.99287553017213        3.32789515410611        3.82365921423417     
   1.09519522164417        1.61837509370886        1.89397881216971     
   5.17136120732180        1.71492827129846        1.88559178460196     
   1.05314062460081        5.55168076866866        1.82723827555430     
   5.21123723048201        5.76238602792393        1.83307487096763     
   1.04714484856634        1.42813842173884        5.70691820522022     
   5.16749441890243        1.73127549255682        5.79024583686259     
   1.03282890174555        5.47392086518070        5.57681603041999     
   5.12450615560543        5.74358234592802        5.67759008342403     
   1.23305499233257        1.06642513143769        7.60764285158365     
  0.762573033289744        7.39336853527676        2.08784100632093     
   7.35126012736006        2.09304399907875        1.61649136901878     
   4.67461304640229        2.00192085755789        7.63005734355254     
   5.57032747649336        7.89426225266980        1.57240437721074     
   2.97916529067976        1.24795992841552        2.29856306152527     
  0.637940685025235        5.81671039239001        7.54551681076968     
   1.39176952183666        3.67507947440814        1.53385215708561     
   7.12842295371284        5.46809076215217        2.16939723852815     
   5.47980194312515        5.36454241944076        7.60921674220168     
   4.86618414360098        3.65402892441816        2.18633612753690     
   3.34779529736901        6.04492596806821        1.45873116366383     
  0.702659785290010        1.87389914858256        3.81809954431463     
  0.655583887084917        7.35328654185367        5.23162541475047     
   7.29949698460119        2.11600229397813        6.08546621832858     
   5.51280576337295        1.48874981631459        3.79999070587009     
   5.43008909576760        7.92253005271449        6.05051907563470     
   2.89155040451299        1.21579986246431        5.37760343998832     
   1.67881265394847        5.27318195740868        3.72269534736408     
   1.47152617420232        3.66452067524108        6.03570821308141     
   7.00083516479783        5.47177307394063        5.38673189817576     
   4.85780191059158        6.12056689936868        3.74668720691667     
   4.77994465512258        3.58076273920416        5.42461985942370     
   3.19859325452175        5.98536452382326        6.03746785633416     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.490592673239     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.188703066744897      -0.343910156915447       0.431969179475151     
 -4.902699280477828E-003 -7.815994776113670E-002 -0.268084483240796     
 -0.314900626769204      -0.102828732311406       0.167464389483193     
 -0.143520201760331      -4.537747220936497E-002  3.437436228937647E-002
  0.359962684254673       0.216064895000225      -0.632189692094757     
  0.106959259556889      -0.383882660484946       0.397008222821298     
  0.346664338062217      -0.325737506254224      -0.199562693117191     
 -0.156863822130033      -0.277822266408394       0.231477935594923     
 -0.805847567995750      -0.816735932726154      -0.230143277526978     
  5.189578928522873E-002  0.243258388723335      -0.149248798358903     
  7.894708535505873E-002  0.109057429549658      -5.973436198901751E-002
  9.320856175581227E-002  4.055681925979893E-002  1.840720747700234E-002
 -0.561075459119331       0.756921373493845      -0.482060881852879     
 -0.238146678892241      -0.293486186454514      -0.519370432913721     
  0.343425050401869       0.804795350878074       0.611243672442006     
 -0.377884832178907       0.120418814694559       0.382959182786671     
  0.492337776578703       4.240389672777786E-002  0.270026318256278     
 -7.703680918776652E-002  0.357270570044510       0.442037012027683     
 -3.970139518777706E-002  0.278177873703482      -4.387282777351705E-002
  1.545834535437532E-002 -0.399913922084539       0.680565899201700     
 -8.171207976553303E-002  0.327328174760117      -0.321949046015396     
 -0.118241636223974       0.500624507541963      -0.693112181217262     
  4.623661422034474E-002 -0.352084805375823      -0.192904790664172     
  0.220442410904412      -4.997902948859856E-002 -0.181100106777901     
 -0.215006190689070      -1.659572944364405E-002  0.391183274659866     
 -0.108752921736589      -9.065565724251340E-002 -7.232955428574783E-002
 -0.213020889835498      -0.551266061800942       0.148551377587275     
 -0.450983290409137      -4.317956060760999E-002  7.473357249943108E-002
  0.250403789476575       0.166663139882512      -0.356588829377774     
  7.005493588799132E-002  0.159554502782200       8.102562688107853E-002
 -1.921104949636252E-002 -0.123691431030413       0.100173778896851     
  6.672424492032600E-002  5.327599687718017E-002  0.463264583434564     
  0.284163484399651       8.055945442338289E-005 -0.103892263967326     
  0.422288512443340      -9.707281370833623E-002  0.102958102480342     
 -0.718655623685052       9.582080877998682E-002 -0.114689371407619     
 -0.333135654187992      -8.053266169798549E-002 -0.208557346555535     
  0.605362788670343      -0.109859878730639      -0.248606076874653     
  0.371148422297220       6.007828260058223E-002  0.198549315540421     
  5.528645341312756E-002  0.115951689217449      -0.156781017364228     
  0.516005954955683       0.122614508112329       1.025953668151749E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.6332034656894      -0.694437539032875        4.01184041657437     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.83911939753841        9.93161179887069       -5.69089142598763     
**************************************************
     Configuration num.    159
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.203798246240350E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17364098978172       0.327540943187699       9.394743901759586E-002
  3.566047750919418E-002   8.08098456018707      -5.632840366111118E-002
 -2.666333380242895E-002 -2.914332266596147E-002   7.66728496260656     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36307304351472        8.09303796622245        7.57076993204137     
   3.36155307889902        7.86340502448411        7.59047801204999     
   7.48655496768445        3.98974830243824        7.64183986902492     
   7.01833034154485        7.64670033633371        3.73309394729555     
   3.27679647337934        3.98632133998504       1.415162426796351E-002
   2.83669416204614        7.47588287880743        3.70407214326319     
   6.85614037886621        3.63461448722482        3.82486392234805     
   2.99814343893158        3.33329496926206        3.82617272428807     
   1.08745482463454        1.62133578494068        1.89797904803110     
   5.16653413251976        1.71512994878784        1.88435368109883     
   1.05531851188831        5.56405180964640        1.82142294750933     
   5.21162870946609        5.77073660239772        1.83099783032961     
   1.04007742491801        1.43147476583457        5.70154331879432     
   5.17450569836677        1.73612783994060        5.79212109248546     
   1.03384883702264        5.48009659401304        5.58767481199790     
   5.12466777646044        5.74547462374902        5.67416868717837     
   1.23899387948778        1.08223995369126        7.63215676649859     
  0.764710062604199        7.39966873431073        2.12477961740692     
   7.33559489540126        2.08303239366363        1.63663688337120     
   4.67947362271318        2.00891601106459        7.62935177347889     
   5.59527358065420        7.91689683103055        1.55819152359669     
   2.99684896200039        1.25407404679528        2.29133105076618     
  0.668848343130746        5.81111465956485        7.55628891652224     
   1.39549190011062        3.69594717353443        1.52088095933558     
   7.12699950413213        5.48551944089997        2.16674303067012     
   5.46388071445155        5.35965941308315        7.58729505255960     
   4.86001239339913        3.67534609409626        2.20723626645310     
   3.35623108066804        6.05658270579409        1.47306022675370     
  0.701433342944713        1.86307285175433        3.81633568721100     
  0.649514301705691        7.34926654834643        5.23256174813146     
   7.30446552678721        2.10840249267038        6.04896776003214     
   5.54202543849756        1.47059049807666        3.79976458336598     
   5.43627096009498        7.93648472543077        6.04393904662511     
   2.86310282787673        1.23725692095807        5.34278626058691     
   1.67512029812045        5.24733480712019        3.71082039454924     
   1.45969189975229        3.65330909155735        6.01841148237478     
   7.00870921662083        5.47276453760060        5.39497740472503     
   4.84363107126250        6.13449093183740        3.74734897460229     
   4.78938932841766        3.58587896094461        5.41634511616588     
   3.20970123554017        5.99453185660705        6.04173916280562     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.475634156777     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.317713518747352      -0.295420702042281       0.402371669395025     
 -4.060816203672612E-002  7.859505444010681E-002 -0.230271202793010     
 -0.212709676588561      -0.112598017188049       0.179851665693584     
 -9.138158560878042E-002 -8.995127535141616E-002  7.182683341783404E-002
  0.300125413424024       0.204714703490101      -0.598472065724804     
  8.784505984958219E-003 -0.335830361681998       0.367667625784029     
  0.413232997689596      -0.325800090105543      -0.222571502438285     
 -0.244252743325961      -0.332461740787620       0.158909007150927     
 -0.591199579819957      -0.803581253743519      -0.157479022505990     
  8.093619154944709E-002  0.416261844333572       1.565843340159257E-002
  0.117410319469759      -3.992253304574459E-002  0.164091750063643     
  0.137186044865702       6.433674373582217E-003  9.031320222689511E-002
 -0.528501841870918       0.755550747301424      -0.441608755569320     
 -0.225616281296958      -0.258392115512727      -0.635299615563056     
  0.388889882784051       0.587452161235299       0.316374425527917     
 -0.290542046466455       0.137446415138146       0.280325256716636     
  0.406612834565948      -1.901412869179010E-002 -5.939894236322330E-002
 -1.548691529915881E-002  0.312533409866313       0.214960627204885     
  2.228696006562145E-002  0.419886522411532      -0.211766552067663     
 -2.061923087698925E-003 -0.358668893491291       0.613676491977099     
 -0.241886901444605       7.627295701684242E-002 -0.328395954911571     
 -0.211490471752900       0.462577328983249      -0.661158489392836     
 -9.615316501113225E-002 -0.194660657759381      -0.306906170327525     
  0.142928174727018      -0.241794857478716      -0.184042397831392     
 -0.278245585956876      -7.459973756141346E-002  0.308934145786053     
 -1.519611119278866E-002 -6.271651712155195E-002  0.159886690910991     
 -0.129218399094945      -0.745578792943883       7.996418005865921E-004
 -0.505882979063663       1.154310705487147E-003 -5.673958721375577E-002
  0.202734865831838       0.236276208054774      -0.485234396392213     
  0.169986308010993       0.183137295696340       0.198156733681594     
 -0.166973720407302      -2.972923307408526E-002  0.432005252174300     
 -0.171614941431275       0.269177251771994       0.446063669401725     
  0.221988956547231      -0.109478008539167      -7.689320494957630E-003
  0.754774884957506      -0.218424727786449       0.301448277618376     
 -0.777021772746808       0.364794553514130       8.161577813689676E-002
 -0.302754057246255       7.641972928570148E-002 -5.705375689027033E-002
  0.519169232823539      -0.106277886721416      -0.224660166614605     
  0.511274437278687       2.796523601732319E-002  0.223970606294483     
  6.306663055242777E-002  5.120590544727525E-002 -0.118789382875876     
  0.361011298880049       7.158936336979418E-002 -3.782622170798131E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.3917033279650      -0.122156361460595        5.99074004564932     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.16955741371462        9.47625212950184       -6.71985311748390     
**************************************************
     Configuration num.    160
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.203798246240350E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16983644749243       0.330814267782531       9.789460343488851E-002
  3.566052767493921E-002   8.07930994568942      -5.846649784833474E-002
 -2.665026410788080E-002 -2.912903734334171E-002   7.66352665266598     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35846378284524        8.09149465965255        7.56936920693819     
   3.36244372811150        7.85367023669708        7.58603510957554     
   7.47485479173097        3.98858440011809        7.63610918983111     
   7.01908132982423        7.65512092086632        3.73276032375195     
   3.27307489217361        3.98505088472715       1.258433776937489E-002
   2.83640776659090        7.47536365867582        3.70013402059896     
   6.85596957852296        3.63656078592567        3.82401911317731     
   3.00304432555459        3.33779431847950        3.82753282933535     
   1.07589834491533        1.62031328191046        1.90047171710328     
   5.16186569110183        1.71653757876742        1.88229399659536     
   1.05861046505534        5.57618277044447        1.81488399552383     
   5.21244723695968        5.77901767338846        1.82807329454376     
   1.03005848557386        1.43697949836845        5.69393213475065     
   5.18038587580718        1.74052058176310        5.78981015434780     
   1.03508098320577        5.48709958375308        5.59884202509032     
   5.12389177457752        5.74749100104687        5.67139918907352     
   1.25091038728834        1.09857148962325        7.65524638757557     
  0.770395471606711        7.40857677224087        2.16285202999024     
   7.32205113005433        2.07909224405672        1.65293347834423     
   4.68374941782286        2.01039459186724        7.63778330252008     
   5.61550157955346        7.93949999927599        1.53739082616891     
   3.00879736255824        1.26637168597690        2.27437710560021     
  0.699538853533399        5.80163921623562        7.56109400900290     
   1.39950600214023        3.71232718255655        1.50509473537795     
   7.12070588591056        5.50022278132260        2.16810235823171     
   5.44783872727199        5.35224878147624        7.56767730423888     
   4.84950166463743        3.68620591802704        2.22727720099408     
   3.35823353940547        6.06898216299638        1.48579208074041     
  0.706394057098320        1.85458228147529        3.80863351309219     
  0.646969151445513        7.34847069290708        5.23494245083269     
   7.30770856880786        2.10117276719640        6.01745479862806     
   5.56725608010414        1.45794607195579        3.80555520799415     
   5.44566733342200        7.94642126101482        6.03694860975050     
   2.84612115796121        1.25401879942787        5.31296649770517     
   1.66233859222321        5.22549235780773        3.69940401978386     
   1.44327488648609        3.64451044663622        6.00120103620004     
   7.02538616724681        5.47085151441821        5.39734553399108     
   4.83639718892047        6.14809501334571        3.74823857817894     
   4.79715544054959        3.59325186481781        5.40578528503051     
   3.22729645256395        6.00453290667723        6.04310769378957     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.434059708656     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.430588745794070      -0.234895782356705       0.343086055978345     
 -6.689123122317926E-002  0.280986370731452      -0.174149674775172     
 -9.127692427067353E-002 -0.107515720081485       0.186928139643344     
 -3.395801601326765E-002 -0.164150275630584       0.141400620761033     
  0.225010702051352       0.144826429680766      -0.530026549808252     
 -7.298406442635505E-002 -0.237697643002125       0.323291968399211     
  0.483132179265609      -0.298644732284341      -0.232413749180693     
 -0.369188692896101      -0.378677571680298       5.698997383941116E-002
 -0.314963185646497      -0.743657022595661      -0.103485548142741     
  8.268768178233757E-002  0.541903123755113       0.200663979223567     
  0.159679439919616      -0.217288535038935       0.386888387323959     
  0.108884708400528      -3.337868677433183E-002  0.176900688677273     
 -0.301488923051249       0.714259578900445      -0.413671807563600     
 -0.255617063347556      -0.236870494997434      -0.611457265842480     
  0.379417826864165       0.378464682055433       1.211931846803436E-002
 -6.746907091289953E-002  0.141220586406229       0.135408726964495     
  0.260468165784539      -8.877737878197013E-002 -0.404905175914988     
  1.680724014227869E-002  0.236209199747557      -3.715104039865907E-002
  4.862250733222663E-002  0.510440120768753      -0.350518447046050     
  7.972346174862676E-003 -0.278077100824948       0.358869583902934     
 -0.367284499368312      -0.163706684714532      -0.261545765563947     
 -0.259665018117530       0.354327574175795      -0.529691466527557     
 -0.232657741719253       1.716868385355278E-003 -0.362488014708882     
  6.051192317734362E-002 -0.337384333797201      -0.160042271451772     
 -0.275380408312007      -0.100274309025645       0.188566844522618     
  7.695773480168810E-002 -3.413750694823078E-002  0.364935508217998     
 -3.269417003978162E-002 -0.818483319776970      -0.137333052552908     
 -0.497566458344431       3.136666763057972E-003 -0.151832323016362     
  0.115278476541176       0.299976141864703      -0.501631724880818     
  0.243923350204042       0.213943045469047       0.292328579716548     
 -0.315244696884706       5.083800329837812E-002  0.695797167337674     
 -0.386810832371827       0.434290056175329       0.341615691079526     
  0.178104236225619      -0.190378566899471       5.983736207783023E-002
  0.908313583345291      -0.286443839941759       0.469432323898934     
 -0.769932195685877       0.572517654891396       0.240910002295284     
 -0.236244147668484       0.181177344390517       7.642153795160279E-002
  0.316274853594214      -7.904745060275484E-002 -0.155821189529510     
  0.599953760762857       8.447564475478631E-004  0.216637675858107     
  8.411591243119271E-002 -3.318663841687471E-002 -4.490872485263797E-002
  0.147831609176231       3.085949961052706E-003 -9.869056429790694E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.75303602937738        1.36009539073683        9.48085859352125     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.340131567287495        8.99183322759864       -7.29585630567260     
**************************************************
     Configuration num.    161
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.223734376852442E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12567995891972       0.365530640052648      -3.210099570888823E-003
  3.564679039998699E-002   8.15606840800022       4.284116234668697E-002
 -2.654292728584183E-002 -2.901171699527842E-002   7.63266097006560     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.21045455068927       0.872328217714580       0.459002387863484     
   3.14609169044597       0.663247610842809       0.389483446404379     
   7.18848585988580        4.92197684783234       0.565210246553835     
   6.67330264629165       0.325550488636887        4.29653320321482     
   3.08479870835925        4.84769445046152       0.458822191635465     
   2.59246225323087       0.187555655712839        4.27619527703640     
   6.85793810274405        4.48585430898402        4.41782618778704     
   2.74130473446490        4.27843925927225        4.22642032323142     
  0.860250252105341        2.30829071810485        2.40187389472884     
   4.95887017068337        2.57901492081047        2.36032405460942     
  0.869146310342222        6.49303447871335        2.45365510257295     
   4.95357250222887        6.67908379715784        2.38115392502573     
  0.879595027683933        2.30208315465149        6.18525082381955     
   4.92656753005400        2.55977347386530        6.20272361670247     
  0.794376472284820        6.43494589388153        6.23320339838168     
   4.94838547780347        6.58886520587197        6.16620877878400     
   1.12444306177437        2.01193547093845       0.511776712821742     
  0.467361050077485       0.232144404588914        2.76093036648128     
   7.06673211646535        2.97718566546860        2.10931720755685     
   4.55688104735018        2.81442247301020       0.502373036654932     
   5.33182177646516       0.625494003277647        1.99167422026528     
   2.70563256937557        2.01911166682975        2.71090514515729     
  0.496923085778299        6.71832016069780       0.514163679792461     
   1.24389279408781        4.67269550701719        2.09536353789291     
   6.83391890677262        6.32396485522276        2.67409522346098     
   5.26309300669109        6.22775114252983       0.450618575543814     
   4.57800458128852        4.45622587247869        2.71110463228587     
   3.08790488531398        6.91056508871488        2.04252067250232     
  0.810655644828360        2.88730513696219        4.34610358785129     
  0.520355744434485       0.183833504226332        5.87516177945319     
   7.04448454660692        3.01404127852221        6.44543214490633     
   5.29833981464128        2.25283533970179        4.27503235727965     
   5.29707490864145       0.645800103056438        6.40198809342367     
   2.80739796609262        2.07404803006568        5.98865781335171     
   1.18742342318100        6.13753893697432        4.36268924255041     
   1.14541261940920        4.61749584580119        6.57576870376443     
   6.82127108316970        6.33873289084712        5.86295836161952     
   4.61261328065941        7.04433038261442        4.28729859533246     
   4.57484944218445        4.44017421662150        5.84928941411225     
   3.05090998007641        6.92892101132075        6.47808903342267     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.359607733400     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.678589639942961       0.312076420557781       4.880596657555958E-002
  0.460959793751597       2.787745947350323E-002  0.479956917114376     
  0.650784895236350      -0.503886086862085      -4.779736067838732E-002
  0.139374594977906       9.533226578923323E-002 -0.263131190299083     
 -9.476262047928162E-003 -0.130198554614556       3.866037572424496E-002
  1.505501341665310E-002  0.311968180449206       0.177769925849883     
 -0.579864724133406      -0.340436445837122      -0.861165149312467     
  0.266341841029520      -0.108593028806593       0.364736782749729     
 -0.125934993212356       0.477970387364419       0.388572485990317     
  0.101903764374309      -0.362840416521181       0.411572346079306     
 -0.186803697197083      -0.130852179359415      -0.275288457428193     
  0.208371386044864      -0.397419397634548      -0.219340486924056     
  5.190598193139169E-003  0.618239912088995       0.579857294529630     
  5.843236462511352E-002 -0.224225833437350      -0.395197251733567     
  0.478995368044158       0.167434127823471       0.114128251437541     
 -0.672705204114915       0.239736370639107       0.299227215851190     
 -0.185755624213428      -0.216874320216676      -0.522972249801568     
  3.680455588537675E-002 -0.427055721106845      -0.134063919108831     
  0.559528568512863       0.232503845706740       2.405391020862691E-002
 -0.209237685646802       0.178228959182184      -0.431253962210700     
 -0.118367692149957       0.399582522263976       0.143392919780518     
  0.636802754350344       0.146881156108127      -0.210817792146942     
 -0.131854823945950       0.293876681366904       0.133878566883087     
  0.123237535284536      -0.649728863347559      -9.534411150515239E-002
  2.566777280269355E-002  0.138545954346041       0.416281466179046     
 -0.498865438929659       0.141699319621027       1.723333279925785E-002
 -1.716295199501615E-002 -0.117869382472451      -0.282868881477830     
 -0.464654132037313       0.124087765323902       4.507134568882540E-002
 -0.955299845670583      -0.433601006430118      -0.516799149666448     
 -0.289809326555129       0.113669921832841      -2.254533698797621E-002
  0.556147853008804      -9.177231405271044E-002  0.183713803755955     
 -1.590225424939814E-004  0.441881667094282      -0.105865473642607     
  0.104478589787421       0.103192514010147       0.665244235010658     
 -0.284327318628213      -9.022664095644786E-002 -0.328618727543623     
  0.176841305297924       0.378126602742024      -0.584446770203480     
  0.163487327357518      -0.577735605772094       0.135263166587417     
  8.509688664436225E-002  0.238987716836249       0.144649235710566     
  0.430830772796360      -0.148882732538843      -4.957764993366294E-002
  8.532569273555266E-003  3.653337377247410E-002  0.240076954748097     
  9.810375186906503E-002 -0.243678598168392       0.307058918111732     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.38671082781276       -7.40125014119442        16.3212542324937     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.91507345310987       -3.72830172583023      -0.105720927993069     
**************************************************
     Configuration num.    162
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.223734376852442E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06336492353561       0.303294973865865       0.120987503256459     
  3.534446161370755E-002   8.00660103958888      -5.934378013769994E-002
 -2.721592327620142E-002 -2.974730915441235E-002   7.82618710872100     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02496927228262       0.912958065253739       0.661517753381898     
   3.09589919424441       0.616541625675246       0.579271030912891     
   7.17801170424364        4.81270573988683       0.486665308800304     
   6.72361037276821       0.322876594724402        4.57430789929327     
   3.04935303064402        4.73995613308279       0.577561933140034     
   2.56205271792405       0.298266053874113        4.51200047095176     
   6.55049534084978        4.45434638951144        4.42297810712154     
   2.61586583846001        4.11211760204237        4.57101626511212     
  0.732620788157249        2.42234917730676        2.50949427788164     
   4.78184400879652        2.46033695609720        2.59215638736378     
  0.801817091818101        6.40298652539099        2.47426668893145     
   4.84318311207728        6.61759473759192        2.52385326537707     
  0.783604535190194        2.26294627265652        6.42523843174931     
   4.83559441926779        2.46793330061458        6.46283876667579     
  0.817968372147952        6.37755827632274        6.36029208448917     
   4.83081246317503        6.54819043994016        6.41735980259452     
  0.977900192251961        1.79514529208484       0.527843115848163     
  0.420242076095491       0.284471504772790        2.85537230462151     
   6.96216200005887        2.99255744924492        2.30891115085326     
   4.42581566868556        2.75119141758658       0.603092278253582     
   5.19429643887962       0.657341496090460        2.26959815882066     
   2.65445765117866        2.08677184632139        2.86775774994132     
  0.412367739859994        6.73706692286734       0.416157800355852     
   1.08900130697528        4.56328840592473        2.08087182907211     
   6.74811708423576        6.39818769146102        2.90384596859400     
   5.06978800265240        6.22519226252886       0.541861004570559     
   4.53209951461097        4.35988358651881        2.90642142689749     
   2.95816303344931        6.83257099473017        2.13768476103180     
  0.476357824474291        2.71101836697252        4.56100940840921     
  0.552553337040545       0.279414419087041        6.02886731529440     
   6.91282981018191        2.92139399320496        6.90453724481368     
   5.18830131698283        2.15420593381474        4.55420484890576     
   5.14582299270695       0.640170606598708        6.84606901717457     
   2.65515645098009        2.13601742382636        6.15668078447877     
   1.30860582067359        6.11275284241283        4.48734238887475     
   1.11716698593886        4.50345137473344        6.79675020236193     
   6.78739492675982        6.25470491665787        6.15011819998340     
   4.63897405832804        6.98243323809693        4.47196390712057     
   4.52973507895016        4.36405983377834        6.09437231595995     
   2.94780629742945        6.66408739674338        6.75685540551876     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.267616674362     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.568997510796618      -0.478507223813396       2.647180997457661E-002
 -0.268237445923493      -2.308573486556867E-002 -2.441389448827145E-002
 -0.532885268619236       0.433573247758217       0.502330577248748     
 -0.285608255071809       0.246055182102417       0.139668988057436     
  7.575649654599491E-002 -2.527621324962376E-002 -0.139298675413306     
  4.323880378319755E-002 -0.346202137018209      -0.265077984223345     
 -0.208799721478960      -0.231905007131776       0.503998185970840     
  0.344881322630142       0.400395205113301      -0.185746940980176     
  0.812247424933620      -0.585411182085164       0.109745417590093     
  0.197314370330536       0.880236200924354      -1.210864851552011E-002
  1.227672324507777E-002  0.427516423516837      -0.295440492223054     
  0.272498528291978      -0.402127864154847      -0.154676579012482     
 -0.812781946888789       0.796006811169772       0.435633243393754     
  6.412252696289571E-002  0.689019080806454       0.258388516364891     
  0.230181917678420       9.764456471344164E-002  0.314866060230366     
  0.465387636057947      -0.414031260127488       0.193702233152780     
  0.654546135078479       0.984717783715434       0.361066695250656     
  0.325762892597957      -0.307737960257077       6.939901086769543E-002
 -0.205834170433564       0.100243082681816      -0.145359718329419     
 -7.971388425513215E-002  8.508083099574256E-003  0.189882460301219     
 -0.257326951062497      -0.155806430134892      -0.191605903043297     
 -0.126836501088705       0.281822300970062      -4.042888366320279E-002
  0.164810594372836      -0.412805459075925       0.661786296239657     
  0.100362249822970      -0.584082395747298       0.238272625429849     
  0.165072306177638      -0.535985347343290      -0.114378555046857     
  0.408337926453898      -0.297636248260735       0.528012064366843     
 -0.354137846473372       0.161371679782637       0.144482354247318     
 -0.185755562368056      -5.946045893651834E-002  0.316412993547650     
  7.764515763401376E-002  0.443555066417435       -1.07143469713039     
 -0.287374564743709      -0.711527945577871      -7.937475182847750E-002
  0.446472816409997      -0.328712291346986      -0.274470528950469     
 -0.120504921374278       0.423652699762170      -0.375550231919205     
 -9.299681774284474E-002 -0.359213817029108      -5.528515141607396E-002
  0.494339707288820      -0.223609448022155      -0.140736810363814     
 -0.280883001538799       2.329736552201548E-002 -0.727898808314615     
  0.239351537154427      -0.270955066330805      -0.113464144178140     
 -0.367745331874445       2.660028929882192E-002 -0.345471792270191     
 -0.337035478476509      -0.226783377163577      -6.763584999776087E-002
 -0.113127733279528      -6.824837075189011E-002 -7.850634147521600E-002
 -6.786483296964910E-002  0.579788528362825      -0.136303004151411     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.46668240706376        15.3087885076033       -12.9501112533921     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.16041273210525        9.33808265574899       -10.5157341058502     
**************************************************
     Configuration num.    163
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.223734376852442E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05432786156724       0.311305471550588       0.125064368363150     
  3.531808043383201E-002   8.00381771188203      -5.525063694998429E-002
 -2.722337510488017E-002 -2.975545408666326E-002   7.82832995006145     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01167907151749       0.914176227359946       0.665421648343484     
   3.08439866966811       0.617418848784830       0.578145836140923     
   7.16517420172438        4.81966354832358       0.502208747021372     
   6.70995833488958       0.335779801315191        4.58720759397002     
   3.04536441044371        4.75124173536907       0.587489080408787     
   2.56163423283947       0.299425767602733        4.51806816999415     
   6.53473603540370        4.45871082611111        4.43673531914941     
   2.60267391822745        4.11589633421997        4.57485889466167     
  0.730781359731104        2.43084887625429        2.50841457047485     
   4.78111702879635        2.47253892821485        2.60884885926553     
  0.799073575645098        6.39365398925880        2.47591860415360     
   4.83906448376444        6.62443448137853        2.53054665990088     
  0.789290872339156        2.27612830068280        6.43305353184102     
   4.82589734558319        2.46946430177723        6.46809372523964     
  0.826063564774360        6.37881165647654        6.36889283920733     
   4.83269252673481        6.56098097070169        6.42315024240663     
  0.971190059272177        1.79308167051293       0.550781720918866     
  0.438438892783606       0.298920041778856        2.85615654488539     
   6.97247463935192        2.97941721742645        2.32997918305199     
   4.41619796578216        2.74518490769646       0.623071518148389     
   5.19796825993598       0.651889375780056        2.26643434395244     
   2.64628364702428        2.09413980131332        2.86955277745018     
  0.427883067782893        6.75509262258318       0.428989301516570     
   1.09464176384338        4.57168885798573        2.08138872597744     
   6.75904234956834        6.37596761197755        2.90710913363233     
   5.05820828690264        6.19954504660437       0.544267674139543     
   4.52690919785592        4.37196761329630        2.89675494216323     
   2.95766094225935        6.81436409151112        2.13908467654384     
  0.469616906247489        2.71189308025824        4.55285521852556     
  0.523058014440765       0.272355503973598        6.05970163804204     
   6.90286549466384        2.91638477076820        6.91589891919264     
   5.19069111666510        2.17208492723606        4.56928275630457     
   5.13359848099607       0.656547566363045        6.84856416040782     
   2.65778060889213        2.14801950547499        6.15103094897614     
   1.30832548124416        6.13511969959012        4.48967609911311     
   1.10505940704582        4.50197436600706        6.78879526238354     
   6.77064509925276        6.25538784274520        6.13790902956510     
   4.61855774935871        6.96575648595026        4.48756870812720     
   4.52591485663077        4.35882532239292        6.08679606063452     
   2.93803860738948        6.66805312027067        6.74862713361342     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.297495494626     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.448966029634619      -0.339195108041196       5.043024763506686E-002
 -0.314545283747743       4.423298932859885E-002  0.117857525951629     
 -0.502052871667503       0.351124467301630       0.430326310952746     
 -5.211660475552715E-002  0.178890564021797      -2.959981978935352E-002
  0.119630406330126      -0.173641338550144      -0.178879199204835     
 -0.114898094718992      -0.298132851512504      -0.347282318354202     
 -0.167763143534931      -0.237082421470466       0.494364578672351     
  0.389614814151499       0.456162800453248      -0.233312678589622     
   1.05784665261927      -0.786800097400430       0.221741833552648     
  0.126601068537346       0.651860209124595      -0.230531077011974     
  1.053864842714048E-002  0.850410447137054      -0.164553655033072     
  0.366039313323194      -0.546057258450897      -0.144919429679093     
  -1.00466356724855       0.632545368464087       0.424710386432335     
  4.663325861455150E-002  0.938187084187379       0.363142019702530     
  7.541581424481625E-002  0.144424674810226       0.333904159516706     
  0.264639040923936      -0.573248636424266       0.208955951529478     
  0.736716711075903        1.08501308129378       0.123793679297331     
  0.185520405230209      -0.562864479931340       0.186588078909265     
 -0.589852967149883       0.286443404646193      -0.287552165221712     
 -7.144846751166840E-002  6.314143170563974E-002  4.541672215507431E-002
 -0.365986126748056      -3.459181003895472E-002 -2.941603069228997E-003
 -3.735155433456964E-003  0.264057329205572       4.073651597977711E-002
  0.158145802662388      -0.650571063798470       0.553053408613547     
  7.030526143557202E-002 -0.764187413217376       0.206112875368774     
 -4.590330218592161E-002 -0.337446830517193      -0.126239562229412     
  0.488674685776782      -0.139250148489434       0.436848331982942     
 -0.323959481663585       9.398675789236087E-002  0.212243064820538     
 -0.157397700800650       6.373543154010114E-002  0.307747825489970     
  0.132911736694242       0.433397038655168      -0.885151578588980     
 -0.137657026777574      -0.502769626358990      -0.206650109806268     
  0.474164969179811      -0.198148837087781      -0.218760507341890     
 -0.146017413849146       0.311134941187852      -0.518353614875246     
 -8.355640149088804E-002 -0.629304070671102      -5.685485171284226E-002
  0.433643096203717      -0.297086232253007      -5.318717264534212E-002
 -0.265145764438900      -8.933855401503733E-002 -0.692478007001991     
  0.259700641959270      -0.271991492158276      -3.809214692991836E-002
 -0.272385016092555       9.633127526740005E-002 -0.154000515128953     
 -0.199174904983665      -9.872563135135698E-002 -0.174270965151848     
 -0.151372394479553      -3.222954636451381E-002  7.600552538945655E-004
  5.357745885049470E-002  0.601382522385391      -4.196547228567335E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.53495595782404        17.2155120334564       -12.4494128159557     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -8.740515584681141E-002   8.37550394564935       -10.2926934927621     
**************************************************
     Configuration num.    164
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.223734376852442E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11008364314316       0.365781789817110      -0.101089047184749     
  3.555192013471627E-002   8.16047285618129       7.583880322187220E-002
 -2.655012431283243E-002 -2.901958342537804E-002   7.63473054072008     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.96318865804380        1.03548096750767       0.525900204307049     
   3.07023022724456       0.767563165125807       0.668396396245796     
   7.03507675719417        5.03742127353605       0.510935372841639     
   6.54074303648490       0.416163962937471        4.27518484765330     
   2.92786018399624        4.98454234823478       0.660179791133107     
   2.38249648778466       0.400914289253983        4.45085856882813     
   6.55599391038927        4.65508188433942        4.39408214133493     
   2.56958791275086        4.28387841508796        4.46080457442801     
  0.755795198675931        2.53416575238875        2.49039544220167     
   4.84745371419508        2.73431428910607        2.50588046100276     
  0.825652174672959        6.56891843350378        2.54499855760645     
   4.83825936903085        6.73395362779500        2.57045833696237     
  0.764561522164456        2.51220345744986        6.37307776199488     
   4.77110289726120        2.72381414816431        6.27211948959402     
  0.705397917968334        6.57673717090936        6.37486167565871     
   4.71749864216250        6.69628059634308        6.28280441685203     
   1.02781152849022        2.03184493307413       0.645770119845125     
  0.327641188200690       0.328720475217231        2.88750272457167     
   6.97377342786946        3.18142620074968        2.12708963906158     
   4.37107645955923        3.01512793830767       0.567505325069307     
   5.19275777539656       0.791753320250929        2.26640478461798     
   2.62510680372685        2.20823035629785        2.88784567288862     
  0.325977261108189        6.83290351383690       0.693459437608190     
   1.09153391956512        4.67056232163408        2.21991280545343     
   6.68030183229661        6.50950556957791        2.84955299944798     
   5.05823466287179        6.38521887701287       0.673554699188123     
   4.45759250396098        4.54773652540366        2.92503126621200     
   2.92478275465838        7.00763829692775        2.25229714977554     
  0.504734521001424        2.87714799693088        4.44482672577817     
  0.296294934176266       0.326705906341135        6.03810557250933     
   6.96184103832818        3.19786776003634        6.55276077637222     
   5.29860240349546        2.50512960730375        4.39459851121275     
   5.14860205253761       0.858961941277191        6.62216226978675     
   2.56778468562368        2.30376515268411        5.97751603273331     
   1.19481030477394        6.33534394319026        4.46738125323460     
   1.15546815292522        4.69442082120816        6.69678166173016     
   6.64261414418942        6.49486215285041        5.92662279729548     
   4.48216407315561        7.11873159717173        4.42312577648515     
   4.40850875503588        4.66089530760607        6.05353878871965     
   2.85732906470493        7.15249196865235        6.66423533487049     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.393639454342     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.651923715933085       9.696959472588749E-003 -1.256452302459608E-002
  0.138196231235428       5.776884840923165E-002 -0.341514869114549     
  0.261959421904204       7.446145098507183E-002  0.378793156000138     
  0.657173336291910       0.313410646655908       0.802986236108633     
  0.412045880849257      -0.194563144201892      -0.137616921957317     
 -8.364761453921807E-002 -0.573475473032547      -9.740431552855616E-002
  0.530076207700232      -0.595601956467823      -0.126429944385490     
 -0.252160372530034       0.631222476270920      -0.196636378520198     
 -0.303121765294472      -0.181595886033818       0.759168598997192     
 -0.115663754289363      -0.365254295012260      -5.949398006610173E-002
 -0.690854247558607       0.571613033830604       0.633674671057389     
 -0.942429275707724       4.470704361830690E-002 -0.350016828504520     
  -1.33802876924008       3.421846627289559E-002 -0.120685192847646     
  0.177244629876989       1.218510571078856E-002  0.639306580412972     
  0.158830963628991       0.326539420449744       6.809334953151554E-002
  0.264889648785628       0.635294907560472       0.537401945128649     
 -2.185252875524196E-002  0.171447928338154      -0.391041794810960     
  0.330128854496660      -0.440343481579738      -0.320878359339373     
 -0.156373976848318       4.093656568854588E-002 -0.387064987170183     
  0.105324696165181      -0.336390695412062       0.378951583665408     
 -0.368932913963131       0.474534728116847      -0.818437526843120     
  0.317868434536647       0.108761584262720      -0.411547084392775     
 -7.913246967900509E-002 -0.114120970720700      -0.482033531318545     
  9.933553253936458E-002  5.813220502659030E-002 -1.854931729559672E-002
  0.437342630734303      -0.203400488266803      -6.070764541542328E-002
 -5.950612762777504E-002  0.100950664462017      -0.791934894065200     
 -5.683043400626617E-002  0.377775500781249      -0.426218694214860     
 -8.859460092335177E-002  0.214488173632653      -0.328785035024592     
 -0.225129549777014       0.271996556877078      -3.619542945068508E-002
  0.140938578402522      -0.351891766010909      -0.107588686115095     
  0.100922151733948       8.277072800465098E-002  0.465243657629989     
 -0.459032594441482      -4.632057988342663E-002  0.115277497408311     
 -0.391871688093150      -0.148313261887127      -0.120655248279679     
   1.18230575702023      -0.444817706207397       0.262782346095487     
 -0.170802456930163      -0.123307946442154       0.123731867587888     
 -0.439727146471978       0.136807185695326      -7.351070054607192E-002
  4.774965785065939E-002 -6.306750096789640E-002  0.535561646985142     
 -8.162014986768028E-002  0.302757835643889       0.323814853473326     
  7.533349882415162E-002 -0.635300443917591      -0.172448811530251     
  0.270214723549849      -0.259727696721795       0.306629088731620     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.32309221629470       -7.44950743147919        20.5105439378819     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.69627995206364       -4.98021125596508        13.7285818647590     
**************************************************
     Configuration num.    165
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.223734376852442E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10726092220922       0.369730626771344      -0.102628767320225     
  3.557957446551631E-002   8.15848287402327       6.532469683492993E-002
 -2.654677617101936E-002 -2.901592386885160E-002   7.63376775198695     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95789511049909        1.04136133589683       0.528286502367898     
   3.07362778784945       0.762028944836766       0.668465296434698     
   7.02805360599478        5.04840072752444       0.502608422968003     
   6.53188054381804       0.420517169225569        4.27886477010180     
   2.92670432626462        4.98323993258301       0.660263030957061     
   2.37452622733296       0.399110980726721        4.45156705167438     
   6.55148259461020        4.65134622285697        4.37772620191709     
   2.56044976717206        4.28636694517481        4.45699362780839     
  0.759417156135057        2.53664013027789        2.48650059147255     
   4.84556614555434        2.74090349979040        2.50229326768470     
  0.833712679895219        6.55704824905734        2.53790374767605     
   4.83750368758623        6.73139841018283        2.56812706581948     
  0.753839386497663        2.51316878637143        6.36270935208910     
   4.77953798941783        2.72698913440641        6.26223558521258     
  0.698046931121372        6.58949200747975        6.36834667098609     
   4.72032940227457        6.70685963323101        6.27482474605650     
   1.01350671588644        2.02792753950822       0.632150154941533     
  0.317892904427915       0.337296507153606        2.90232330096737     
   6.97363857693040        3.20566279247697        2.13472326134076     
   4.40019036528611        2.99272516129285       0.575729974559876     
   5.18884028647408       0.798442270773239        2.24498552617741     
   2.62734494873009        2.22081000825014        2.85307872923300     
  0.323727821748084        6.82879944205559       0.659437539558018     
   1.07127205973414        4.67953998478530        2.21735245957805     
   6.66324207418087        6.50533537196573        2.84151414347320     
   5.07811781564789        6.38578371483344       0.679782233791621     
   4.44288558521625        4.55535526995862        2.93048226132963     
   2.94149820209473        7.01174727985286        2.23138070733785     
  0.521771300727892        2.90031003163874        4.43230283798289     
  0.290802058779853       0.309895948777553        6.03014089069789     
   6.95826124143427        3.20914190959100        6.53735138940061     
   5.30313528829286        2.49021375032851        4.37973661203785     
   5.14637106912581       0.845303809801265        6.61771383554597     
   2.55433210781400        2.30105825394202        6.00047138032739     
   1.19106693761188        6.33457266280007        4.45286751261319     
   1.16380219559170        4.70091575857532        6.69063623324787     
   6.63748904741466        6.50167949384810        5.91467610205684     
   4.45826866128912        7.11708734786424        4.39903719016891     
   4.37993096562120        4.66572640294848        6.05982856220229     
   2.85487632281635        7.15809573581598        6.66779130191155     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.364729671623     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.628899945337757       1.699906539822611E-002  2.586071871682195E-002
  0.111173316246239       0.225895658371990      -0.346028153031981     
  0.341121995343058       2.111487999978897E-004  0.383373977953612     
  0.631774696502015       0.193827332419550       0.670885817489503     
  0.470513039008527      -0.247255070189556      -0.255866316804776     
 -6.867080831498638E-002 -0.449895428735880      -0.127512886320140     
  0.555716935075786      -0.506143941277234      -8.530404042308709E-002
 -0.197806042300958       0.665678385753585      -8.097437217789093E-002
 -0.407693372518604      -0.184299421997906       0.570767996632285     
 -0.116473946611051      -0.469244838795004      -0.146581333078472     
 -0.858560891892518       0.898606194860553       0.455724462988576     
  -1.00838792571550       6.948757273950777E-002 -0.509315581228248     
  -1.22808042948506       8.357974665327726E-002  1.991523001715513E-003
  6.819052316755876E-002 -8.743990984740641E-002  0.798149263862176     
  0.290943174432486      -4.747477720977782E-002 -3.829805954969283E-002
  0.144103396450384       0.591132975868178       0.493360990892697     
 -5.110591527386747E-002  0.172537370391883      -0.253121604292863     
  0.421555118344856      -0.514922735238257      -0.412936183522520     
 -0.158035950102029      -1.498495720870474E-002 -0.393551996699647     
  1.657907754041402E-002 -9.824239596295115E-002  0.165312192799548     
 -0.294729281895502       0.449471078601119      -0.652292872592109     
  0.314456834638378       6.173205647954721E-003 -0.189097307639395     
 -5.959256189984992E-002 -5.984262002578127E-002 -3.636239890750317E-002
  0.229817412494180      -6.458648891810177E-002 -8.310664340490427E-002
  0.686350379481256      -0.181722673469729       2.882678702849644E-002
 -0.219896444051615       0.107459099558244      -0.959417039099987     
 -1.296664582214947E-003  0.275654760541021      -0.462652216351858     
 -0.372090557892580       0.154320253700855      -0.306661748268019     
 -0.296344288169123       0.144887930703362       5.641021188105357E-002
  9.995488481840580E-002 -7.779902473954166E-002 -0.133786315720907     
 -2.032210052808953E-003  4.530378705429080E-002  0.408660016936865     
 -0.547328878230809       0.112270403387829       0.275043204325225     
 -0.370367313099646      -4.004622937970992E-002 -0.221745989310462     
   1.33084796583971      -0.493979403877446       6.463325051202073E-002
 -0.132434432349021      -9.565208531627907E-002  0.212679941572211     
 -0.475624700430888       0.175727184579587      -6.074871434333821E-002
 -6.240012174451542E-003 -0.115658666816231       0.474876669514095     
 -3.978932864756721E-003  0.336482412687566       0.649345126302337     
  0.230310722693334      -0.668933511472600      -0.169014415123403     
  0.327145201616959      -0.308780070129700       0.183691389035768     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.47214118860408       -5.20551010139389        22.3585694318667     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.59459902912422       -3.82305772905997        13.6387074734303     
**************************************************
     Configuration num.    166
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.134284700936767E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10508157912473       0.373493874935126      -0.102844111435848     
  3.560685013202165E-002   8.15672589454883       5.521547721590875E-002
 -2.654713045896718E-002 -2.901631110955099E-002   7.63386963071974     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95465270518117        1.04686914863205       0.532733043697542     
   3.07741405452214       0.757723892253890       0.668942105303871     
   7.02118240203772        5.05972477945674       0.497163357573103     
   6.52510706710353       0.424522348694749        4.28565309384856     
   2.92596481709243        4.98132812553989       0.660438518098035     
   2.36693966898656       0.396484074572587        4.45258151687138     
   6.54911801440631        4.64708681598347        4.36343832745605     
   2.55157233355974        4.29026640962829        4.45429061943714     
  0.762598268425584        2.53973264167757        2.48659680128883     
   4.84326326341153        2.74562296485145        2.49950743537873     
  0.837979729824145        6.54766333311231        2.53389402344762     
   4.83297668767367        6.72884807610655        2.56574144504720     
  0.736358693649450        2.51494519465444        6.35315200521972     
   4.78752384750536        2.72915581358575        6.25724284601390     
  0.692848577089298        6.60300081457200        6.36380043963626     
   4.72456476805793        6.72081329096084        6.27105827945569     
  0.997904012083406        2.02708530406689       0.614811857173582     
  0.315055581539945       0.336175040026025        2.91146267274494     
   6.97202126539080        3.22802998808577        2.13880996371472     
   4.43103395008314        2.96858303915905       0.588302958846659     
   5.18014343774382       0.809624639647073        2.21731908502120     
   2.63250023278341        2.23528163825497        2.81745125600060     
  0.318337237201776        6.82303982216901       0.625878041784611     
   1.05568003513216        4.68749909618307        2.21279885150973     
   6.65617727484246        6.49995837084224        2.83696103455997     
   5.09608506229428        6.38866540368373       0.673459220577915     
   4.42843373534484        4.56982841558077        2.93194503399960     
   2.95220549890649        7.01718289145670        2.21081295791135     
  0.533674707766980        2.92400321770183        4.41674816754966     
  0.285979835536905       0.292300877449375        6.01923133075195     
   6.95587118733945        3.22048105616252        6.53046668422839     
   5.30090688744354        2.47596522853707        4.36902538902162     
   5.13955464657935       0.829496737933358        6.61255573668838     
   2.56004493305364        2.28974088395566        6.02590793901535     
   1.18564217385919        6.33393334947243        4.44086536893499     
   1.16375928473456        4.71186423294617        6.68369768436775     
   6.63604648580530        6.50784183884303        5.91353208201535     
   4.43629186125703        7.12023182047139        4.38456103842814     
   4.35377849349999        4.66086901828473        6.06573371567395     
   2.85774397914799        7.16017390528148        6.67477283132734     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.371898562960     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.562044564838964       7.805718840021396E-003  1.903219219728955E-002
  7.843382278531738E-002  0.408895783544905      -0.409962437339511     
  0.440015781912713      -4.876617952449785E-002  0.366910311300434     
  0.589429253242611       6.659424279135664E-002  0.531032712337070     
  0.497121092624865      -0.307390892951864      -0.395747779625031     
 -2.178248010453890E-003 -0.330012446014649      -0.119619132022208     
  0.534897619157981      -0.386046489170336      -3.918051593970695E-002
 -9.998428509641853E-002  0.676055909068162       4.282969364473268E-002
 -0.492305534237989      -0.185023699750821       0.256580768418928     
 -0.135907785125200      -0.473476902383451      -0.196603262592617     
 -0.992580010105785        1.12885631972820       0.266093498669506     
 -0.933754157237667       7.705244269138552E-002 -0.641797635384385     
 -0.723549497575761       8.611566576270219E-002  8.605554849103331E-002
 -9.092564152746882E-002 -0.213282418991132       0.911941416239231     
  0.399350745779222      -0.463490789439500      -0.157475421051449     
  5.521234046369300E-002  0.487395914563914       0.482443184123702     
 -7.981593619306486E-002  0.167561373301963      -5.941432978410936E-002
  0.444487287552953      -0.487394455777209      -0.465213524431278     
 -0.131774823938828      -9.293189712128080E-002 -0.339937423339916     
 -6.730058627729121E-002  0.143956324776313      -7.016673749821549E-002
 -0.176369935045752       0.344457358579738      -0.409430826539030     
  0.255094659875972      -7.084762857579195E-002  2.910660407203619E-002
 -4.033390648612505E-002  2.629865559732010E-002  0.417950455836044     
  0.337184363157192      -0.168936726762621      -0.117906034108041     
  0.724944461515684      -0.119222062926881       7.886734994217026E-002
 -0.384508340214558       0.136721103447603      -0.914301720150089     
  6.923831529944981E-002  0.124902977897695      -0.481224033903633     
 -0.562700884085079       7.205918726377726E-002 -0.253814011297372     
 -0.335262903645907      -1.324784060868447E-002  0.219671834744359     
  4.031005276303592E-002  0.263690649687803      -0.155790389992418     
 -0.132367330908087      -1.684238184806952E-002  0.291482456527847     
 -0.565395633579064       0.252086837237262       0.364777927309867     
 -0.273010471517152       7.707460330358669E-002 -0.277016655764510     
   1.04181162558360      -0.437386758822120      -0.111105928916388     
 -7.575460146331037E-002 -8.394428587534786E-002  0.282267821663371     
 -0.444942390313701       0.140810801907507      -4.162332922600055E-002
 -7.693834834989875E-002 -0.169087138027226       0.336604318796526     
  9.116425114745356E-002  0.345412872755525       0.785661286323354     
  0.371382246065793      -0.603909727489169      -0.164953069682924     
  0.296551346168983      -0.349105975576125       5.616861142072366E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.4618757478226       -2.71395382659275        23.4612675704502     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.39866531059012       -3.10595457683453        13.3873915748342     
**************************************************
     Configuration num.    167
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.134284700936767E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07808784061068       0.485966852460450       1.542349130745329E-002
  3.551138118072369E-002   8.06331918342029      -3.564941668957716E-002
 -2.696920098531868E-002 -2.947763892509565E-002   7.75523986236238     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00345510351954        1.18396582861140       0.695843765772252     
   3.04128870670364       0.835570874246099       0.617879758423652     
   7.01817739438083        5.19450933373703       0.615726610404916     
   6.48785785778058       0.549250179263893        4.56345771730746     
   2.95197388887724        4.86964981277241       0.594716388746782     
   2.30238511145073       0.398573792824648        4.52920422982422     
   6.51717309347470        4.59073898102488        4.44133687980898     
   2.49853001128924        4.39761073711719        4.57555313828482     
  0.707051556065416        2.50868355234339        2.56290133715326     
   4.67709128142575        2.73665292310279        2.61649533765886     
  0.598978392662059        6.59955763180896        2.53523721557603     
   4.69339207539684        6.86322820187932        2.59555812616157     
  0.671742431858985        2.48709777277176        6.50594122766999     
   4.71947586633172        2.78887293499249        6.43923022125291     
  0.675102011246587        6.50046343945813        6.45187225797052     
   4.68361506905732        6.77279921725403        6.41967964500035     
   1.06170137536578        2.12349058996758       0.723055039238232     
  0.121536947722783       0.327261807458153        2.94474625468050     
   6.88724400314606        3.32948264078260        2.20567893425016     
   4.21309363333880        2.91439880609506       0.637929357007086     
   5.07586949325031       0.907998778053846        2.26439679019365     
   2.60457562909900        2.22240889198046        2.91636406135280     
  0.279719911408546        6.73551159672917       0.659108509557511     
  0.960750913405615        4.71701147105019        2.26038932899400     
   6.61699350526410        6.52960526229797        2.83740921979142     
   4.90883441639612        6.42667607250678       0.571447631537143     
   4.29150070431948        4.64706519019557        2.95089667851593     
   2.78201088012892        7.19261113155056        2.31564526592007     
  0.453996151020139        2.86563043067372        4.49850423816660     
  0.255860923222150       0.334025014202139        6.28490583507573     
   6.87533267408710        3.21453597393384        6.77988441511806     
   5.13321926384754        2.51359774663042        4.56668721603969     
   5.06685117111209       0.905900602213992        6.88598612078692     
   2.63256452644025        2.28117298746758        6.18262501302600     
  0.916508661165613        6.36749714130411        4.52727289092667     
   1.01603618321076        4.65331447873198        6.76731430591343     
   6.58663953070495        6.52003039563160        6.16564490634885     
   4.42915931955274        7.19588891651417        4.53521512759253     
   4.34683888193665        4.67734305281198        6.15184081399654     
   2.81175132328500        7.01672747191264        6.69019799694863     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.309688498914     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.692225309009929       9.728110737341676E-002 -0.338226460076608     
  9.522086074068192E-002 -0.512142430893772       3.036054566964980E-002
 -0.214370650016534      -0.350913980816306       5.533524031446491E-002
  8.118670903584368E-002 -0.472750306263635       0.639530357937849     
 -0.607836461574653       0.575344640726337       0.623162368708596     
  0.258621775885256       2.134374292013184E-002  0.127779143391036     
 -0.114921798957912       0.967042023363491       0.251584898516269     
 -0.303841360638159       5.587616181649822E-003 -0.541740520970868     
  0.153865795714637       0.563048965160783       0.272696243573083     
 -0.168913816082393       0.347429489361134      -0.188164912325826     
  0.686618164411759       -1.34499100485718       0.743814854628493     
 -8.611881547196486E-002 -0.449579874878304      -0.384201445381148     
  0.569125425534152       3.511385686164583E-002 -0.214945006993316     
 -6.949842860468351E-002 -0.809790427195500       0.895301088604874     
 -0.378981524931209       0.788120422449637       0.266417373496665     
  0.447645914423433       8.338601881212822E-002  0.101393511287240     
 -0.676825651992491       0.176402270993075      -0.610622248068397     
  0.369447620486368       0.846670918638063      -0.237738178521839     
 -0.176488384381304      -0.300503207100454       0.262450567222795     
  0.648983398690481       0.917571267574003       0.252824082113837     
  0.246046980602540      -0.178225307971409       0.228004369230445     
 -0.281270107241288       0.212713926858774       0.292568691961449     
  7.371037683136868E-002  0.466049448533325      -0.665425421367042     
  0.628034919839893      -4.749091469680513E-002 -3.379085747977004E-002
 -0.713268461395902       1.349079249341089E-002  0.262844327236537     
 -8.395351676856547E-002 -7.085760483512477E-002  0.915102766122746     
  0.149365762856738      -0.322839682373163      -0.272572005581196     
  0.130765410463593      -0.451148621995340       4.533095705805166E-002
  0.102613868780434      -0.178383990403274       0.118455603152009     
  0.150587496725597       0.166529039062596      -0.452375843571814     
 -0.194422048136366       0.187087226806520       0.146675426826172     
  8.737558586345440E-002  0.226199797406551      -0.578157476364987     
  0.233578392861617       4.855612469062401E-004 -0.563421565934207     
 -0.740200273589315       9.720336523794974E-002 -0.343471426280037     
  0.490059553510007      -0.367410845935063      -0.306405388644350     
  0.311087741412009      -0.370791284107543      -4.671854221486180E-002
  2.278736001062325E-002 -0.157049623420544      -0.352554864534866     
  0.127158932962212       0.210853846388238      -0.398839081850842     
 -4.233649006583535E-002 -0.584628785545417      -7.643073519548474E-002
 -0.486425535572342      -5.343623820382692E-002  6.252786688441186E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.61796034787710        11.0095182581124       -2.13144039864488     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.57850932052553        4.52743889285681       -1.17821720268244     
**************************************************
     Configuration num.    168
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.134284700936767E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07875768277016       0.489191703620693       2.927142007606246E-002
  3.549967365203494E-002   8.05957469196669      -3.701501783694250E-002
 -2.699511011351393E-002 -2.950595789257684E-002   7.76269026861937     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00519107739975        1.19260584566109       0.709790854395933     
   3.03389199878083       0.838201512787718       0.617245186549411     
   7.01968118497062        5.18903244786184       0.631564044008831     
   6.49008935059384       0.555040402010913        4.58401170572952     
   2.94715666296905        4.87087870930522       0.593773631151345     
   2.30143886492170       0.400266837525914        4.53366369660599     
   6.51437378133470        4.59439067207866        4.46186810739494     
   2.49844313123532        4.39961688215158        4.58010924411961     
  0.704472309602313        2.51279944253205        2.57764797860740     
   4.66802990499784        2.73441899550429        2.63681225333276     
  0.602672855163953        6.58379401047152        2.54294153367177     
   4.70246107319175        6.87344785475606        2.60458463911206     
  0.681792305503929        2.48514384338011        6.51298959334244     
   4.71024826123905        2.79270715640151        6.45376919059027     
  0.671461207299674        6.49714529604557        6.46257257426776     
   4.68314050827494        6.75377169503689        6.42982482293370     
   1.05487183219606        2.12585728284768       0.740126061904072     
  0.101495009826633       0.320798362538565        2.94946750656158     
   6.87598339431599        3.34736450037367        2.21401722683023     
   4.20118531907440        2.91437599841108       0.637598049761438     
   5.08395635951850       0.894772205799839        2.25916568334316     
   2.61283244318290        2.22915265442311        2.93682861311580     
  0.287669740957115        6.73976478305411       0.687368963717921     
  0.963141822686909        4.70692244938731        2.25029657371399     
   6.58725681028455        6.51706980399112        2.86317556946222     
   4.89768779206688        6.40401985880531       0.582743816478848     
   4.27358028095963        4.64803091945681        2.98064315812930     
   2.77405060047021        7.20176111898239        2.32813776228019     
  0.450054243366082        2.86886041512366        4.51358272948985     
  0.253122596138431       0.363056872292437        6.30254536533282     
   6.85705590009524        3.21612810174797        6.81299345384221     
   5.15286312102202        2.52122258780891        4.56954486995409     
   5.05393967242252       0.924113181187263        6.88811207263160     
   2.63377153366783        2.30390108146457        6.16601499617768     
  0.913791044588094        6.36348780531935        4.53799355958152     
   1.04841917255885        4.66906500368568        6.76278462954310     
   6.58367109676871        6.50925592851778        6.17434475101789     
   4.40066099911602        7.19674427686718        4.54232351376800     
   4.35453079887188        4.66792322040451        6.18202093943145     
   2.81315532209734        7.01925614498056        6.69084786434076     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.290496460315     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.735187710126932       0.145641302591362      -0.313046841575440     
  0.154831375514817      -0.578438146758199       8.498372199839364E-002
 -0.261326158887989      -0.317584742958271       5.326064431462452E-002
  1.051957396000628E-002 -0.498222294959078       0.651436693685220     
 -0.535406050689602       0.559902356760800       0.713923036727766     
  0.227468602930550      -1.950176898226525E-002  0.123025876508648     
 -0.161996779895806       0.907422241419775       0.222095913848037     
 -0.277301910295291       4.771878486447654E-002 -0.471656417508383     
  0.120566172188818       0.548681545432383       0.231147902266787     
 -0.129123086092126       0.338825236835208      -0.347280837553350     
  0.629305045174445       -1.09035503907436       0.863413851434066     
 -0.469829833974750      -0.503727850263912      -0.378877464047712     
  0.210726295759174       0.115816866389496      -0.185339213569248     
  7.074722634310614E-002 -0.885077191876489       0.820415004858834     
 -0.323524695148423        1.03282376596026       0.270808577755362     
  0.321170453708073       0.237086172510613       6.544310418779133E-002
 -0.583606450179163       0.192486384111711      -0.711028935575887     
  0.445200539982332       0.811061968342784      -0.220104682400693     
 -6.463377213755683E-002 -0.386441945052828       0.340084559337593     
  0.616532198945234       0.878455587663704       0.376136232934476     
  0.143813459107966       1.519254404023099E-002  0.321420619767213     
 -0.388443298176702       0.191553899116836       0.224262853948992     
 -2.479747480302211E-003  0.390497473176560       -1.06748480724125     
  0.574582832036910      -3.056724538754589E-002  6.480552218758710E-002
 -0.400051887673608       1.854144049749228E-002  0.226457985075948     
  4.838619658681185E-003  3.050071071732364E-002  0.840474678608323     
  0.248659977653344      -0.394023614055927      -0.373623478445461     
  0.247172595647990      -0.432747089739771      -2.082774153928838E-002
  9.061659082915850E-002 -0.184655365843647       1.814813109434536E-002
  0.202005766384127      -0.171024693877322      -0.465009146196991     
  0.114011322525912       0.220693814556677       9.208591977650525E-002
  1.078481871880746E-002  0.186813746142033      -0.420410133595149     
  0.290371572856357      -0.172655480193476      -0.502796479102785     
 -0.700868584325951       1.727767291994136E-002 -0.180647673093866     
  0.409187926307686      -0.332551601148130      -0.346941840019010     
  9.905982391254967E-002 -0.515131320404800       4.410625920689207E-002
  8.779470311839643E-002 -7.397098237127647E-002 -0.271212321846474     
  0.349036717399410       0.169644711453711      -0.302569747023247     
 -0.120915295551611      -0.444211128337769      -0.225715111865916     
 -0.501920510713447      -4.834188751294290E-002  0.141826592432159     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.52595751412552        12.3050982018103       -2.04812336646944     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.44782033446775        3.35920199092144       -2.61212994978185     
**************************************************
     Configuration num.    169
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.134284700936767E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10224084509796       0.380786062890042       0.143218811074931     
  3.557781751808067E-002   8.05342931219199      -6.738734278272324E-002
 -2.704175443269815E-002 -2.955694065553007E-002   7.77610326818420     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.82708813883760        1.17941061454980       0.829591022834641     
   2.94045659910769       0.838336470360410       0.704365218528076     
   6.98231022136923        5.02503869132104       0.817500576275116     
   6.51000629999604       0.438148024056268        4.69963754008703     
   2.81568322163214        4.93484608952492       0.754748449570949     
   2.41863025381407       0.406829761839900        4.54729975842580     
   6.36736354677663        4.68742467183595        4.67316923307233     
   2.49661288640015        4.33758970616573        4.57690136863868     
  0.635319146485454        2.52505325583412        2.62621638279256     
   4.74194125907266        2.66175632912379        2.64629573109349     
  0.658448278035582        6.61148979334913        2.54025483388984     
   4.73108198601024        6.69772416017935        2.64942749790647     
  0.609998999954594        2.47588875018988        6.49942811655864     
   4.70977282441052        2.73055149526768        6.56140881933897     
  0.647635251708969        6.52979599053898        6.46152540473759     
   4.70589993641816        6.75947565538668        6.57716556893612     
  0.937499639637723        2.12435593671718       0.705084704636182     
  0.273161468982704       0.377108253106093        2.89159441281114     
   6.85778627702269        3.16341741197193        2.34201293018441     
   4.21669316997693        2.98118335651549       0.739507913189221     
   5.03377166562927       0.807735343814645        2.25851635533141     
   2.53887978350106        2.25092958347037        2.90622082936305     
  0.249262045588756        6.85061281858220       0.676540694653137     
  0.863174659204612        4.75384616274391        2.11868229615629     
   6.59626108748265        6.48904997192162        3.03068996018026     
   5.03637750816697        6.30929826103195       0.666206795255492     
   4.44926160095805        4.60654836188936        3.11248028466788     
   2.85594300145521        7.06976640230382        2.30274985038510     
  0.459523455851369        2.98726577409599        4.50259063146895     
  0.244967112394613       0.422143254398371        6.21447310750246     
   6.80724162576494        3.20417464156789        6.91414815678666     
   5.04601902705016        2.33910288940030        4.59350412579995     
   4.94993027568636       0.839220891161342        6.86018710571807     
   2.50691920744514        2.27401752272049        6.14266474506331     
   1.05404044734417        6.38296412712575        4.46967896510539     
   1.01612081616502        4.71019876667430        6.78716690419371     
   6.58127290630587        6.50093936230256        6.23409923959915     
   4.48890485600304        7.05250234490975        4.61656150923079     
   4.37797796789111        4.56007830060547        6.13021605549578     
   2.83449163057536        6.93076937112013        6.93769806644509     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.245754209638     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.25227498664700      -0.806028453217884      -0.805563377618080     
 -0.382248709591182      -0.111612453960562      -1.773413753459864E-002
  0.544976186059568       0.335885243594865      -0.458035131021421     
  0.354176500009351       0.315059635417069       6.103070699104880E-002
 -3.476346525574085E-002  0.116095199421775      -0.725520952950558     
 -4.049927520032682E-002  8.152482541170139E-002  0.183785882107686     
  0.578896217974241      -0.582854421141718      -0.173218786466191     
 -0.144571112038004       0.103409845193123       0.308152805468181     
  0.298695588827153      -0.107872272404586      -0.421695153135645     
 -0.542611460493567       0.916537960388593       0.777026315925167     
 -0.255120570734714      -0.250422601371443      -8.739366304397099E-002
 -0.126592392081910       0.365112852372585      -5.565957241637943E-002
  0.267613804893410       0.367972917078562      -0.356085954276299     
 -0.385095590831192      -0.453783971599115      -0.368972324139177     
 -0.136743592736492       0.902030142791762       0.258985951576152     
 -0.100479614136707      -0.337289119548161      -7.225118367335034E-002
 -0.334960747399030       0.334552408837081      -0.408800476945595     
 -0.231444720864928       0.637897640100394       0.579717060322059     
 -0.373883524048061      -0.127531816852740       0.285958048638626     
  0.559853120551561       0.114487393519431      -0.120464320149204     
 -0.194162143735255      -3.163989918409787E-002  0.502881658859622     
  6.276135860559659E-002  0.167175563986896       0.367678964920745     
 -0.189518921230719       0.162848700570425      -0.934892110966939     
  0.858694366173032      -0.531299967682446       0.601283412756352     
  5.197095791339355E-002  3.084144737369839E-002 -5.666523969698716E-002
 -0.509616479782304       0.115561127999552       0.663947301404692     
 -0.388847579143226      -0.522169865226715      -0.773103976964976     
 -1.190202500555193E-002 -0.482369550716822      -1.094095274034346E-002
 -0.646361788330034      -1.078302933898138E-002  0.317176150201950     
  6.228448798003988E-002 -0.505937015104292      -0.246901042520632     
  7.162192054068080E-002 -0.267938944789032       0.119910646456259     
  0.133536760065540       0.257865018238958      -7.010847050044509E-002
  0.346757995353279       1.901178108314914E-002  0.432312078711427     
 -2.128630663897833E-002 -5.559558227826573E-002  0.242535751162409     
  0.175624385696989      -0.289759340321529       0.480052107017546     
  7.954575730079032E-002 -0.471871809338926       0.110725341103888     
  0.407004068508014       7.877177967043672E-002  2.870129934825554E-002
 -0.431582545896609       0.341100072883889      -0.188200662026336     
 -0.246934001744424       6.506868623595259E-002  0.340145216519079     
 -0.321902469860109       8.579530892190550E-002 -0.348727733259578     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.15093767688488        6.78112972959306       -7.61449158890968     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.68445710987617        6.77935139934912       -11.9517698969425     
**************************************************
     Configuration num.    170
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.134284700936767E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10111416712218       0.370482732051947       0.135923208511332     
  3.555315761861223E-002   8.05269439835380      -6.119393672128273E-002
 -2.702346076250217E-002 -2.953694546882611E-002   7.77084275635203     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.82071410344442        1.16487663936269       0.818530116132937     
   2.93738284232420       0.842676819720957       0.710254820828093     
   6.98689286262496        5.01700336809929       0.813988994401529     
   6.50996379726530       0.432530639003048        4.68546789113225     
   2.81692814017577        4.92794428795440       0.757926715604919     
   2.43093318748207       0.404358841103483        4.54936180592736     
   6.36646789597250        4.67236807652896        4.66744737854007     
   2.49854788882958        4.33611813257482        4.57629563903301     
  0.619010687948910        2.52809644124947        2.62473816255441     
   4.73281877535033        2.65588910767556        2.64949384930036     
  0.653115437809400        6.60435508677672        2.54609408257407     
   4.72288015123688        6.70532383346484        2.66688920370170     
  0.612042021972375        2.46692916720077        6.48428500438306     
   4.69591197476089        2.72314971598739        6.55739169962235     
  0.649100925903721        6.53234218686371        6.45839968039964     
   4.70382139279482        6.75268269928098        6.56861379009200     
  0.943443705381331        2.10809809247727       0.694236284443301     
  0.282771778421810       0.372034427630400        2.87437120377191     
   6.86473458312868        3.14862486094500        2.33867986762135     
   4.23368472583272        2.95709904981710       0.714626203743816     
   5.04077225865836       0.800537234968763        2.24758054719513     
   2.50935738596433        2.24873970904396        2.92066688212537     
  0.251009925570402        6.84690236869172       0.683709688217921     
  0.869193284580576        4.76637117768718        2.11297757275748     
   6.59549481945539        6.47823961508900        3.03024440724256     
   5.03303376330781        6.31456385818041       0.687533512145266     
   4.42120000230500        4.60253483180981        3.10619727059988     
   2.83582123968203        7.08709319982709        2.31708812286314     
  0.432192739081907        2.97643514108557        4.50999457220024     
  0.242719228358579       0.432834476349723        6.19301187042396     
   6.78938557513603        3.19326991928440        6.91723006433710     
   5.05095226068112        2.34068173044758        4.59033462561572     
   4.93165279216568       0.836594726489498        6.85202409654545     
   2.50908058771862        2.29072477049530        6.14816400704404     
   1.04828616321673        6.36811890292235        4.47963417028102     
   1.03130163536892        4.73343155041908        6.76485841535316     
   6.57824878377338        6.51046093610002        6.24989467051661     
   4.47987172126418        7.05672432092398        4.60176685837092     
   4.37394034232474        4.57769956258736        6.13128537915146     
   2.82855377293108        6.94088287387669        6.94336996631917     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.257305972598     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.29270633707852      -0.794401689592207      -0.863539880005952     
 -0.413306952378854      -0.274390706266843      -5.044980395296539E-002
  0.372359619470058       0.417283350439742      -0.513308994835196     
  0.487010508612813       0.350699311048288       7.806220720987297E-002
  6.025425121167406E-002  0.203619496299635      -0.769148704185321     
 -0.238001842339150       7.524738899219773E-002  0.153113059418260     
  0.555682551789790      -0.488646243114769      -4.558245773376306E-002
 -0.299072459228884       0.103185050992068       0.346732705815841     
  0.497778434305078      -0.264178015973153      -0.355986598073630     
 -0.486907710858098       0.866527266865974       0.583679850837915     
 -0.184398066214305       3.997310967271630E-003 -7.042143456577506E-002
 -0.162263415119453       0.247033525578582      -0.398084825172910     
  3.389182537687746E-002  0.431478915968129      -0.200127382092763     
 -0.289607254942643      -0.309614174786493      -0.445010059229214     
 -0.138460033799808        1.08454155437034       0.253344504057088     
 -0.222611649873319      -0.294410530305445       0.222016385663785     
 -0.458322208238833       0.515990657647638      -0.316773145808140     
 -0.365754589680368       0.675536145609584       0.704319911570160     
 -0.576512458378140      -2.042758725418288E-002  0.262827890764075     
  0.408354096813957       0.312196540225537       0.263828644736539     
 -0.290744006469539       6.111136986234272E-002  0.681974211832897     
  0.317887289548675       0.220642851835997       0.294476763246740     
 -0.235446288473141       0.172382191010663       -1.02700187660439     
  0.828745557993174      -0.828840913628375       0.615902067267460     
  8.212789549719603E-003  3.679228647016130E-003  2.623098763554011E-002
 -0.513434089751604       5.474396556938533E-002  0.549145799609216     
 -0.227947280821965      -0.564525824344082      -0.784598301186331     
  0.188724861884007      -0.571545398174711       2.048483828753066E-002
 -0.576831126215222       6.705545593391843E-002  0.223817505548972     
  6.384968597259626E-002 -0.635431265733983      -0.221900820734531     
  0.279233863384504      -0.239048316816037       4.912310048303216E-002
  7.438353218566092E-002  0.265306895238474      -0.102891879560098     
  0.387543701919937      -7.188179389466209E-002  0.323068849118697     
  1.410343514906078E-003 -9.716599621263887E-002  0.117003035628605     
  0.170770334675719      -0.194641323563851       0.386701357422210     
  4.367914166815556E-002 -0.748838417289677       0.266872175167288     
  0.386227929371243      -2.931750478805919E-002 -0.135493998355017     
 -0.345049162478722       0.313068903854225      -3.441402991186823E-002
 -0.194313400389919      -9.780188172131439E-002  0.318522456052845     
 -0.214408693988503       4.319692456533646E-002 -0.420850916748317     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.74769835660238        8.66095968753433       -6.55312910121336     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.03822531204968        6.19604414290156       -11.6485646697915     
**************************************************
     Configuration num.    171
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.138060810191619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20765544736444       0.476124433139688      -6.685808496085753E-002
  3.505954019276826E-002   8.09454019502838       0.134499606756718     
 -2.661792230644883E-002 -2.909368738858574E-002   7.65422647199049     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94110772766558        1.36536464913901       0.749174218009248     
   2.84845159285550        1.09223618980153       0.790742180988625     
   7.11935969828577        5.34170708848766       0.823680536480100     
   6.52242105081717       0.652379517184583        4.53647838463510     
   2.88048542112474        5.20177119694885       0.767533243968317     
   2.33373341279374       0.629716526202440        4.64234161254350     
   6.35963977206460        4.79811255447979        4.59791156911094     
   2.38385674745770        4.53927406120712        4.51500989761223     
  0.568492469692234        2.70575357514342        2.76991582266083     
   4.74021563921595        2.97537954286919        2.68993140181864     
  0.660148516212401        6.73998120678432        2.79599901115436     
   4.70281207972996        6.97695630805042        2.77547376100937     
  0.578869437913393        2.81328831060141        6.60585660347826     
   4.66549026668265        3.02488969905618        6.47826629888843     
  0.646527370836243        6.75841319598365        6.63928438131184     
   4.72512712696974        6.98999183557300        6.58223852520968     
  0.822804059372727        2.40541394205655       0.888833454068949     
  0.296270260944724       0.508496588899677        3.11483532294686     
   6.85408271284173        3.46874645951114        2.47692636112583     
   4.32581084647445        3.19358254752300       0.748272881177414     
   5.04649176468077        1.08422289181411        2.36090040126261     
   2.46260043689070        2.49316921776867        3.05646391072186     
  0.162946347415058        7.02625928462114       0.844564376240343     
   1.01503652980072        4.84307878656931        2.50264366715185     
   6.63670349643066        6.74662365999604        3.05847330552465     
   5.03357417877526        6.47317670297894       0.840233292188973     
   4.34383353851649        4.83812764533040        3.09250667429654     
   2.77728601276916        7.20068163103414        2.42540865408493     
  0.331549336102074        3.18597387433822        4.67225433194519     
  0.262370850835042       0.565442728192095        6.21330497193668     
   6.83628509731228        3.46068913957192        6.83486392571769     
   5.13042768686153        2.65906641207502        4.64712991360214     
   5.05785365120317        1.09925132262772        6.81990147516532     
   2.52341635901889        2.48417114010989        6.34141857601568     
   1.14281183051982        6.56238004230094        4.74473153182378     
   1.02339911252577        4.83111841731908        6.97057209968500     
   6.61630897506923        6.73923740540834        6.16684804074078     
   4.42011930769829        7.34855828914293        4.71427841181319     
   4.28939773500139        4.87455895211910        6.18075698238318     
   2.83558764670868        7.31787351534688        6.96159225877597     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.317406485461     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.484552913220011       0.246632211657972      -0.518181235755386     
  0.704458084004005       9.400280209900050E-002 -0.266158994841456     
 -0.326951507623870      -0.251580210855765      -0.187963983392106     
  0.162833214075419       0.315865369458255       0.426789873863962     
  0.530593831281527      -0.351806068813219       0.230071656111903     
  0.159048413984135      -0.191277555329902       0.290737408316676     
  0.572521369285379       0.614769120833488       0.488977673895633     
  0.620274837868999       0.245545070530009        1.12775917802515     
 -0.252650860978450       0.141729410075524       0.487634713338688     
 -0.294210211892598      -0.361816094739085      -0.193635041430775     
  3.998507876031549E-002  0.374980810995730       0.453607576758755     
 -1.094309611248825E-002 -3.247633381507056E-002 -0.347388875544392     
  3.960231233768620E-002 -0.654666463007019      -0.232899178725699     
  2.717843963202574E-002  -1.33420648990708       0.976069197324508     
 -0.113238431481484       0.198290451845179      -0.426444563658450     
 -8.219796877754561E-003  7.123783401997762E-002  0.353369905119652     
 -0.327146674076967      -0.302529457354101      -0.359852139861257     
 -0.374427478855441       0.187047973904763      -0.620553595115274     
  0.208326334234514      -0.191740954440585      -0.552195098574856     
 -0.203223562780181       0.318107873248456       0.731377891216379     
  0.113794784393628      -5.292073335726574E-002 -6.906583888654214E-002
  0.339413195801705      -0.271528923175174      -9.596643675625137E-002
  0.208455772977747      -0.177325740062150       0.687261233585637     
 -0.281126643369192       0.692752401285850      -0.572943541922481     
 -3.875327469963903E-002  6.308478500670120E-002 -6.823747508208477E-003
 -0.191953559205518       0.495014394661700       4.434365460543629E-002
 -3.832952297501112E-002 -0.323376789677759      -0.321770248828480     
  0.324191309559586       9.537263273033041E-002 -1.893308209588130E-002
  2.057706126608756E-002 -0.286854828281554       1.273735773345050E-002
 -0.173646590418067      -0.205155384650500       6.044282449485678E-002
  0.453329672336808       0.180487153927669       0.146600247539579     
 -0.288208990235078       0.186298657645158      -0.840983990756110     
  0.234810423497699      -9.126409325584196E-002  0.105494035891859     
 -0.496494590030537      -3.493895799915617E-002 -0.483281491369486     
 -0.314010687702086      -0.171848097671505      -0.227276967792090     
 -0.439845058937379       0.791115010377443      -0.173848130454266     
  0.123857523513352      -9.172755444618055E-002  0.341932871365296     
  3.441457016171666E-003  0.371799779329157      -0.696395961145860     
 -9.856260329672956E-002 -0.228026175155070      -5.921030694679763E-002
 -0.102514375363873      -0.166704507519036       0.226618557725781     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.6683434786000       -1.44068620669152        7.24562192801083     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.544920833967648       -9.18940530591127        11.3277654989934     
**************************************************
     Configuration num.    172
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.138060810191619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20424761635321       0.472314437106421      -6.532282036227180E-002
  3.506623663520669E-002   8.09709479086358       0.135804216033884     
 -2.663389863738170E-002 -2.911114969734541E-002   7.65882061174860     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94164986823779        1.36367375875928       0.754929160983513     
   2.83599435739062        1.09657757396474       0.805328603261472     
   7.11333030888281        5.34636984758364       0.837110253017469     
   6.51843462280663       0.649601236751822        4.54134131389084     
   2.87295017381824        5.21057128269894       0.773097903442890     
   2.33423100203099       0.619438340638644        4.64369679408112     
   6.35958309796019        4.80001800475294        4.60579177867407     
   2.37580693871333        4.54078694094630        4.51036217483694     
  0.569490960996826        2.70902415769349        2.76119877647241     
   4.74594219411116        2.97295807278768        2.69933514350552     
  0.661741972982078        6.72601023208105        2.80271769671490     
   4.71050052515084        6.98046092686122        2.77663376743691     
  0.569993496286898        2.81303299542066        6.59156813819518     
   4.66691710216399        3.02388603746870        6.48669645389559     
  0.660073937482694        6.76425993225420        6.63714325411532     
   4.72598231221020        6.98993378273090        6.59017802801659     
  0.811851360729656        2.40564071338632       0.884757199020917     
  0.297842149513724       0.529086588484291        3.12119761423977     
   6.84131859079513        3.49015583405712        2.48097380665177     
   4.31534510141428        3.18101933841252       0.769757413015305     
   5.04861407974910        1.06367341260721        2.34712002854328     
   2.47650005665988        2.49180847837845        3.08184843222263     
  0.156159237805097        7.03415073731740       0.848890110897260     
  0.997113012408936        4.86727717413908        2.49843950439950     
   6.64469954886758        6.74022017603520        3.07588492101165     
   5.04136981777618        6.46704981266048       0.836180633816493     
   4.32609704132294        4.81814354324217        3.11383579242006     
   2.77616584170027        7.21052752183091        2.40952360019774     
  0.335560962266959        3.16892287416975        4.65661774619322     
  0.254980431069830       0.567530708724219        6.22439359097008     
   6.87204458267780        3.47403821595566        6.83784523653250     
   5.11335054964527        2.65153117391112        4.65636547904846     
   5.07611998290345        1.09236155035199        6.80736711604054     
   2.51665563780670        2.48198860220231        6.34601019028391     
   1.14279218397043        6.56032890956911        4.75037766379664     
   1.04121267100012        4.82276739225410        6.98006583727366     
   6.60251827741441        6.73174551661706        6.17234188861609     
   4.41780909028345        7.33810410007296        4.71883152193588     
   4.31552085565923        4.87911232249743        6.20189597491021     
   2.85187512478325        7.34225977727559        6.95902605978247     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.260278504808     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.496503399549911       0.222831896090435      -0.570814010593078     
  0.743046082565622       0.153517769434363      -0.389223529764737     
 -0.274546914151054      -0.281760322582243      -0.374317123269119     
  0.152440626522041       0.336875194260981       0.491960504774871     
  0.690397702985159      -0.402866683443868       0.153982817173722     
  0.199466537214380       2.348201387788595E-002  0.345095173350506     
  0.497569286955157       0.569977321921142       0.551574723235038     
  0.773856104568597       9.225993709295259E-002   1.33237706575854     
 -0.233517721490948       4.627854893842672E-002  0.623929187610682     
 -0.392591209952839      -0.512965329086099      -0.205505372834706     
 -0.129102390668898        1.03113284347114       0.415045791102896     
 -8.149148088037408E-002 -3.505676404999759E-002 -0.356218781309333     
  0.378076745150355      -0.691356971800163      -5.930210914125807E-002
 -5.197447022350408E-002  -1.36502626925641        1.03441980222197     
 -0.278030278198056       0.140281878795817      -0.133606675178675     
  5.206490094428764E-002  0.105902478670353       0.279071913179117     
 -0.240960649199422      -0.262332686444596      -0.277928321414170     
 -0.342309104598567      -0.112573266298225      -0.657366492317239     
  0.290987943489097      -0.285094411239142      -0.555463245363361     
 -0.156431744148672       0.369578271405879       0.526374956783865     
  0.132166977319981       0.102784240415811       7.484573434984154E-002
  0.115562139462468      -0.210416960226869      -0.322653289959008     
  0.313088514347298      -0.246606727133010       0.587744408321642     
 -0.110694271629677       0.301851044782206      -0.514478593709756     
 -0.114269342239271       8.564739014481329E-002 -7.957569078620520E-002
 -0.286287228461052       0.515123173207661       0.252799701200221     
  4.277827199391772E-002 -0.107225009449066      -0.422127825938416     
  0.366027573657519      -2.502846355234810E-002  0.101700005576794     
 -4.662076376055225E-002 -0.153010904247051       7.815776646868787E-002
 -0.117286433902900      -0.258005744098702       2.050665058697182E-003
  7.347025569301475E-002  0.147893910269480       0.108549400226588     
 -0.143033463681376       0.198897472580067      -0.920562729620192     
  0.238409921094923      -4.696443195500629E-003  0.186600489468829     
 -0.490238612214972      -4.293898346340116E-002 -0.491892284943259     
 -0.321567260644216      -0.153551409349735      -0.269180635650339     
 -0.495396868758604       0.937500077051939      -0.271464140962947     
  0.294506596724487      -6.227264161329963E-002  0.308646595311821     
 -3.317795818297147E-003  0.373023412555817      -0.803530921180200     
 -0.245386193276511      -0.281216592879658      -0.101894649431072     
 -0.282960703160583      -0.273839460880260       0.305591676696345     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.7946602507569       -1.68078665920315        6.86201183700854     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  1.806853068160622E-002  -10.2921390385165        10.1956778485202     
**************************************************
     Configuration num.    173
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.138060810191619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20085262602323       0.467987105469669      -6.221505314380039E-002
  3.507928821684661E-002   8.09963742196782       0.135257365805858     
 -2.665095444688565E-002 -2.912979188827849E-002   7.66372516542113     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94109872027648        1.36206477000770       0.761351656421134     
   2.82423096565724        1.10094839252336       0.820115803088480     
   7.10686423009446        5.35025223109876       0.849953369386156     
   6.51525556684255       0.647434441116679        4.54811802875492     
   2.86745557968044        5.21841552000968       0.778835686903612     
   2.33520995786158       0.609007824799570        4.64621271360323     
   6.36109782717891        4.80258227420567        4.61487296345700     
   2.36933532630007        4.54259840294560        4.50741354425037     
  0.568004821995455        2.71303419755819        2.75497637365679     
   4.74953207278559        2.96847922333773        2.70800268131017     
  0.662099208877604        6.71649884565104        2.80807881193266     
   4.71801198930147        6.98354770957468        2.77578028291414     
  0.562947431758447        2.80926913945182        6.57643430830414     
   4.66746893684033        3.01597392292142        6.49938589630895     
  0.672399996441994        6.77126568376879        6.63359364629056     
   4.72627916838649        6.98974474850612        6.59820775112997     
  0.795847134295352        2.40199732179072       0.875138694975462     
  0.292588701676337       0.548114685312888        3.11762744515679     
   6.83346293086406        3.50782194454169        2.47566821151345     
   4.30328573118904        3.17457025601185       0.795437676865751     
   5.05118117761566        1.04393239973912        2.33678164442191     
   2.49128501811000        2.48860384275780        3.10606700303901     
  0.155596670218216        7.03859461216763       0.859305837497576     
  0.979256678912287        4.89657478166036        2.48637121664022     
   6.65070385454707        6.73522324866189        3.09119883860935     
   5.04526520234134        6.46771759830508       0.832193635825117     
   4.30798539189617        4.79710416321240        3.12831855894074     
   2.77995210664056        7.22033154121676        2.39314351358074     
  0.337857174277078        3.15121156631205        4.64356003343228     
  0.246582560052228       0.567301106703300        6.23493681852164     
   6.90536583479300        3.48804192196501        6.84373384532817     
   5.09247895941186        2.64666215191416        4.65442162114736     
   5.09662270196359        1.08663786695238        6.79708734173620     
   2.50266619467499        2.48186479807646        6.34214763451633     
   1.13898977202453        6.55535585566757        4.75526438934858     
   1.05159368745352        4.82847037760097        6.98523878729034     
   6.59341987790286        6.72147160334365        6.18323374508079     
   4.41413158887919        7.33279616101088        4.71666735145309     
   4.33783175391303        4.88164923895431        6.22356141044324     
   2.86484809366603        7.36176798572922        6.95830353402274     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.214927187262     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.446902974489425       0.162935386172066      -0.589980526020236     
  0.737268907002179       0.180154070151413      -0.479521515529320     
 -0.213390535426059      -0.281082001299496      -0.570357570620982     
  0.133381132740181       0.341747942858969       0.511306284352924     
  0.774477653930164      -0.431884479119034       8.008009264196311E-002
  0.219403757559825       0.202337805477181       0.341754882852948     
  0.395923179568046       0.500803705968435       0.581029698274729     
  0.892837631400397      -5.642878050893024E-002   1.46673179504114     
 -0.171232450568307      -7.142099869770276E-002  0.635131381049834     
 -0.483273984312976      -0.623071246894145      -0.201604519051377     
 -0.289497283738182        1.64184079138808       0.351238346574886     
 -0.143681061424113      -1.937806309040391E-002 -0.366720056077733     
  0.677696809005098      -0.659848482270259       0.112128725137788     
 -0.108931831997527       -1.25238595614413       0.931508329146603     
 -0.443882134348754       6.720236688965363E-002  0.196878662339130     
  0.110098629314477       0.118052785960231       0.169581017861058     
 -9.059194501918530E-002 -0.204145644958074      -0.147832967621543     
 -0.282177610608147      -0.339482825049955      -0.603926257506668     
  0.316519758883375      -0.354753205129911      -0.473435692686300     
 -0.112986263051407       0.344761722410381       0.248712544738638     
  0.146836792581235       0.240191603687036       0.166362481289530     
 -0.128105089226955      -0.161965321093778      -0.533486832235298     
  0.372903253677618      -0.242442239558447       0.417756923066339     
  8.800721450405814E-002 -0.201291416179589      -0.400428254694066     
 -0.179850597840422       8.446065195365732E-002 -0.115250080650766     
 -0.341633495695103       0.514143668057164       0.417963189994828     
  0.130399108752691       0.121767192603617      -0.471033096540081     
  0.357431718783871      -0.112906806297277       0.221384226451949     
 -0.127662204696578      -8.745679356050969E-003  0.118213425189931     
 -6.765250519564141E-002 -0.290239251830456      -6.930043085870677E-002
 -0.367550317558899       0.112158088219526       4.408280587452243E-002
  1.391922111054941E-002  0.190967000561741      -0.785933916043517     
  0.192435184963530       6.845809240087855E-002  0.237478340696760     
 -0.376272626471202      -7.561695625423011E-002 -0.445606124726423     
 -0.319105092426877      -8.829099666901113E-002 -0.355758813678028     
 -0.491099181062539       0.930486075706660      -0.339387331958355     
  0.387269662800840      -7.965897075147731E-003  0.243163810696639     
  1.957230438907247E-002  0.339976715290626      -0.765174675113196     
 -0.345597701880647      -0.368471750043935      -0.135334953536100     
 -0.419324824217400      -0.322392416361100       0.346143801736317     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.0026331944391      -0.710708180102524        6.02074430704758     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.208307096450407       -11.0292350408693        8.93203927643368     
**************************************************
     Configuration num.    174
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.138060810191619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19672579448329       0.464145061548346      -5.905891879798444E-002
  3.509894655018960E-002   8.10306043733752       0.133917952481464     
 -2.666486054405923E-002 -2.914499140833390E-002   7.66772399056938     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.93965337091728        1.36115411840988       0.766933322055938     
   2.81302600449846        1.10581993522679       0.834923105235182     
   7.09944352375682        5.35470022523024       0.861024806161861     
   6.51234531356201       0.646183819832539        4.55477859532203     
   2.86329870761137        5.22662658878976       0.784145704384272     
   2.33648718267361       0.598634997560125        4.64933728035836     
   6.36231900595119        4.80768001653881        4.62378294766321     
   2.36436600839715        4.54469259515610        4.50581741120472     
  0.564596636485828        2.71767833682111        2.75137772229825     
   4.75113086252011        2.96335090873505        2.71558995698620     
  0.660811582288053        6.71481768566383        2.81251810078888     
   4.72460099507709        6.98812143179120        2.77289420247179     
  0.559338958076991        2.80386893019690        6.56079612606126     
   4.66704468060973        3.00316346725111        6.51445691474464     
  0.683485515671272        6.77874406453463        6.63021157743806     
   4.72651777583784        6.99128079927240        6.60529813557777     
  0.779118793797532        2.39453462477761       0.863088029159489     
  0.282880094417991       0.559326784928298        3.10448365007491     
   6.82962317478091        3.52125701930707        2.46188572497077     
   4.29210593637195        3.17273204682260       0.820061577458262     
   5.05423929299638        1.02754237717321        2.33053233635772     
   2.50272959273435        2.48369014319219        3.12351761724827     
  0.161806568394816        7.04149917163731       0.875238510157950     
  0.965232748360848        4.92358692482668        2.46950395128745     
   6.65280864511971        6.73263664682516        3.10559528647665     
   5.04426037692758        6.47678927078855       0.830739538558350     
   4.29054133429783        4.78030932046440        3.13424397679321     
   2.79099247353815        7.22886961927730        2.38156511625223     
  0.338011441178206        3.13384651466963        4.63360213066955     
  0.237247397583205       0.561715280401343        6.24211087210634     
   6.92952441964314        3.50360506393559        6.84944398211945     
   5.07118206796611        2.64603486817261        4.64120136091137     
   5.12015458410933        1.08264934199887        6.79115475492325     
   2.48265357476660        2.48133838627655        6.33074277519432     
   1.13073196130803        6.55052379394393        4.75533375896485     
   1.05575366380449        4.85005638212043        6.98334151502698     
   6.59079926862387        6.71151192649087        6.19589140888909     
   4.41002356320552        7.33447918410810        4.70564393378194     
   4.35561986395150        4.88065875708998        6.24242988355105     
   2.87199001629345        7.37531063061185        6.95696596242039     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.200738910695     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.359980619547462       9.168411634835251E-002 -0.565109996653875     
  0.708088344888018       0.162961883429543      -0.515088846738307     
 -0.151002474792502      -0.254561302886717      -0.748457193568250     
  0.117289575745728       0.337710377420682       0.483811892381635     
  0.802488181457175      -0.436773484840078       3.274834905331102E-002
  0.215471620421400       0.344143836884645       0.281924738020472     
  0.290858556587550       0.418929237128314       0.581250875436657     
  0.970155628167120      -0.171593679078067        1.51656999864251     
 -9.344141035058506E-002 -0.186323056507345       0.536912680782885     
 -0.554304451083199      -0.670198618607091      -0.221303488904458     
 -0.411267211855699        2.06267968047550       0.268223745981017     
 -0.191839049143516       5.132420443197236E-003 -0.370519891496523     
  0.824496512312608      -0.592196332985957       0.288251716225050     
 -0.116341807764437       -1.03658349116114       0.703272540743074     
 -0.599136920622818       4.961810689660331E-003  0.469854861188487     
  0.159784209783514       0.109899944013197       3.110988488730711E-002
  8.243676683487601E-002 -0.124110857542602      -2.759243563952578E-002
 -0.206917005490041      -0.459334553809969      -0.486384179477093     
  0.296643521243756      -0.402321976413582      -0.329364680244690     
 -9.510776243386315E-002  0.278330695808118      -5.300204958151436E-002
  0.154574682176458       0.360439761694518       0.208150163640025     
 -0.337901471179378      -0.132747052784322      -0.685311761966306     
  0.387887920618267      -0.188278258110777       0.212482085289300     
  0.272253458742080      -0.659492483459718      -0.261689625605500     
 -0.222687344922193       6.584995270865754E-002 -0.140115386696726     
 -0.346175786828403       0.484866486418467       0.492333122388117     
  0.207492389012555       0.310018869047267      -0.472399222565621     
  0.282954238116722      -0.147984951859281       0.294778185813032     
 -0.205986734738799       0.126508529198598       0.144981235517953     
 -2.299623261652335E-002 -0.280761020416272      -0.134269830835503     
 -0.739899662959107       7.266031757233057E-002 -2.894324561058199E-002
  0.153751253371479       0.149576241662301      -0.444560747285715     
  8.608341263376280E-002  0.116622075095728       0.232402468232492     
 -0.161757289307866      -0.107555708622890      -0.361901430811782     
 -0.292074192727283      -1.574482061712472E-002 -0.418849943203073     
 -0.430571802064191       0.774439531382000      -0.362864039663330     
  0.368629638983600       6.121656129963067E-002  0.183259294972063     
  6.570123888825949E-002  0.279094155434263      -0.543810195336918     
 -0.419926792183893      -0.439565480428638      -0.154751234702879     
 -0.480561297280965      -0.321687170934061       0.357892210355986     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.9598514235492       0.765816502546767        5.15546575200294     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.186038531644394       -11.4901720510105        7.82662862298770     
**************************************************
     Configuration num.    175
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.138060810191619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19273237593295       0.459358684605239      -5.554553244326610E-002
  3.512177854535572E-002   8.10650003395265       0.131682551730279     
 -2.667988149878991E-002 -2.916140948019295E-002   7.67204340318182     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.93764601359054        1.35936684196192       0.772245832642205     
   2.80345658932195        1.11048962669198       0.848877303408883     
   7.09111204474765        5.35823077264219       0.870340184217267     
   6.51060966279471       0.644860491575678        4.56199993790998     
   2.85998415554305        5.23369263274856       0.789233311380452     
   2.33753278406805       0.587499424131025        4.65377859760440     
   6.36354475468005        4.81340166035725        4.63390815645548     
   2.35990945760389        4.54653127044076        4.50656880722172     
  0.560247606901518        2.72174201461327        2.75030602365805     
   4.75123158811897        2.95485425581318        2.72300716997109     
  0.657549794696148        6.72182569879993        2.81762814969473     
   4.72986458481824        6.99221116868118        2.76811411597575     
  0.559920880217701        2.79631624637280        6.54645961186846     
   4.66674841797911        2.98479609636381        6.53412602111624     
  0.692198554987114        6.78643081231754        6.62848335051899     
   4.72810770218122        6.99218739968567        6.61261774169325     
  0.761822333351299        2.38575127868873       0.852239027413419     
  0.270529642456032       0.561374567011366        3.08421431680267     
   6.82975512333342        3.52942227352097        2.44299303410419     
   4.28196533941905        3.17591714453189       0.842069801536351     
   5.05893551310778        1.01674858847086        2.32800155306621     
   2.50857643410453        2.47817415335154        3.13264500657491     
  0.175378351484202        7.04341151676775       0.895095224443857     
  0.956342893719133        4.94289848827236        2.44841898770280     
   6.64989228693874        6.73071775680843        3.11935587902671     
   5.03742466032095        6.49136687193285       0.834650239410735     
   4.27608191090066        4.76905036152922        3.13431070988648     
   2.80963694916368        7.23385143692560        2.37526030832339     
  0.335968885179129        3.11956109679683        4.62859306112939     
  0.227991184577534       0.552930488692045        6.24718354697668     
   6.93936527558335        3.52128342448859        6.85469101363637     
   5.05193597230842        2.64560146328306        4.62346981081488     
   5.14535575041056        1.07904336885180        6.78909363193141     
   2.45876143214586        2.48026479509342        6.31525228980310     
   1.12068899317576        6.54502728751748        4.75046072533077     
   1.05596138065431        4.88458177266936        6.97222742645492     
   6.59413296858876        6.70164042709955        6.21005049330208     
   4.40657307429383        7.33870117639585        4.68979603934199     
   4.36912103131695        4.87349175261176        6.25865590503778     
   2.87214544457129        7.38415847963717        6.95781181866590     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.230639706431     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.244571316780230       2.386193614146982E-002 -0.514703208255088     
  0.650738565624208       0.105690547451966      -0.493871442072584     
 -8.397381703034987E-002 -0.215777576691289      -0.882524924330230     
  9.070818820482608E-002  0.325988695876158       0.422933246342230     
  0.773681917510060      -0.419817913953815       1.143437857931931E-002
  0.216262066374622       0.445667409703829       0.184158733216203     
  0.178137218889637       0.320095360374308       0.551014848054948     
   1.03629646640343      -0.243099102222801        1.47976885867927     
 -2.427317373295733E-002 -0.256061958142871       0.385780495408146     
 -0.610474409645532      -0.587960056361770      -0.265755157114960     
 -0.467093736138856        2.13185137154551       0.128799249644207     
 -0.218936647912356       1.947196156292765E-002 -0.335507716388513     
  0.681378412328293      -0.483760651880752       0.483262880158409     
 -7.222856884331660E-002 -0.719939702211777       0.389953880843945     
 -0.713046483893984      -4.082032788947638E-002  0.643722243652880     
  0.152592572949998       9.125397522814091E-002 -9.680549281351394E-002
  0.268080001832745      -4.675407831106779E-002  2.576842196887467E-002
 -0.124972068830047      -0.465663468871680      -0.314278984170525     
  0.243265212646135      -0.443368236245173      -0.144629354665695     
 -9.605101631743464E-002  0.159232238340467      -0.344959501673477     
  0.149211608165465       0.439325290364292       0.211753706198486     
 -0.490638312707945      -0.140870411560376      -0.759595801994165     
  0.345151685292207      -9.458619837666316E-002 -1.355488939276414E-002
  0.399123035420417      -0.908290728485210      -8.511349586194025E-002
 -0.220632038886418       4.333507394703649E-002 -0.161174142091727     
 -0.283342254046225       0.431721362567260       0.439079776925140     
  0.264995031788630       0.401192730643619      -0.435898625742472     
  0.138342985657926      -0.112373219088312       0.319860203932673     
 -0.271037676460042       0.219831106062024       0.138283938258618     
  9.038726187094729E-003 -0.222115381477116      -0.190991141654533     
 -0.887082832296636      -1.852887359136229E-003 -0.102167842050288     
  0.271079875715427       8.139787713332355E-002  7.044494940253726E-003
 -5.966975085625802E-002  0.128189787774817       0.208077506078170     
  0.131711459652830      -0.146125184746568      -0.254622451247339     
 -0.261923597348895       8.046073493032614E-002 -0.428016616021773     
 -0.326079277089802       0.489160860054710      -0.321118385425193     
  0.268706276868383       0.142452085903235       0.147307767683013     
  0.113897213283470       0.220416497663505      -0.207130213621494     
 -0.478327662641416      -0.468497763306143      -0.155216716215744     
 -0.440019732857690      -0.295536483301081       0.326567243228737     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.6944074956390        1.76900047745934        4.30456566659291     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.243510040876877       -11.8963240599476        6.96431939584883     
**************************************************
     Configuration num.    176
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.104841698854552E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15934935250512       0.432622960651512      -1.228733841281192E-002
  3.527239804783124E-002   8.12705086415608       0.114222529496421     
 -2.680183828482411E-002 -2.929470961408387E-002   7.70711318997033     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.91452577685255        1.34800084775351       0.808900410366783     
   2.77283299795125        1.14293000917637       0.925405119845641     
   7.03509424293153        5.37124320611345       0.909691912191229     
   6.49050637769300       0.648743777673894        4.63903054858848     
   2.86178793540158        5.26337741408347       0.822440568146155     
   2.34463698526792       0.534572718214451        4.70297456126377     
   6.36158443507492        4.85577089588413        4.74067004759587     
   2.36541565449594        4.55137822849949        4.56825285791330     
  0.542965801556998        2.71670201765137        2.75531755004663     
   4.67563003276142        2.89853136580254        2.74981528858477     
  0.597274290271353        6.86693640823631        2.82342173535871     
   4.72533433416169        7.02851581917626        2.75322573245562     
  0.559619328839654        2.73765072800841        6.53076950029526     
   4.66729306578540        2.87141519395979        6.66839770785508     
  0.666247851577495        6.83975333326952        6.67313621355317     
   4.73493665342433        6.98654015767996        6.66731207011286     
  0.777441552726814        2.34770739367131       0.775539700927213     
  0.179023601896756       0.542420557102581        2.95767521210542     
   6.83423152023702        3.44239711249626        2.38331713875659     
   4.20167248813686        3.18803637916024       0.853941634734590     
   5.09242941826652        1.07979864977811        2.39363134039929     
   2.41295898825370        2.41504859180248        3.01725830173773     
  0.324582694445989        7.08393960198268       0.917939729531224     
   1.01166570062201        4.88928076727003        2.40446224315513     
   6.60156108647151        6.73880738782968        3.15080010056628     
   4.98715040387511        6.68930204270391       0.879634538641070     
   4.27285781216318        4.81606701034742        3.04910395098375     
   2.86539310670634        7.26840347010802        2.45179103678333     
  0.254025490543227        3.11366281276812        4.63815728683006     
  0.178738990012807       0.520877423504752        6.21355501602446     
   6.79615849834469        3.57552176144780        6.85997008303486     
   5.04200037910401        2.63728175189717        4.67466604369410     
   5.21163263730240        1.06445274404271        6.84724968496146     
   2.45593339777930        2.43860450471614        6.19878217259512     
   1.02480899400436        6.57711404848302        4.64762239905694     
   1.02834697583367        4.99907227573323        6.86484904014310     
   6.62505255217998        6.71369086254667        6.36343851759686     
   4.41852406052652        7.39701921123982        4.70205022404801     
   4.29894346685489        4.75013616796467        6.32832333492795     
   2.79560685634584        7.37618706996363        7.01712707987326     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.313810865366     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.164517339184574E-002 -0.113698733967499      -0.269733526706823     
  0.483705845442162      -0.778826682336680      -0.768052020185074     
  0.306912127598726      -0.267019550534391      -0.534907235083926     
 -0.138547530534460       0.518221392026276       1.876270162786835E-002
 -2.701146739255273E-002 -0.180987244931730      -4.742655987217369E-002
  0.289735834129720       0.388273574967070      -0.204502709332920     
 -0.308283933253595      -0.299390156594683      -1.191898876451643E-002
  0.588319537300267      -1.175088690958085E-002  0.627858786207630     
 -0.315475898366145       0.169111476807555      -0.456671014802942     
  7.395696290072500E-002  0.883205709054037       0.257794617782467     
  0.405801925764401       -1.36035419478251      -0.852229314459368     
 -0.240560701600494       6.649053427448355E-002  0.637855887294386     
 -0.361678799652432       0.134050762822652       0.373343792708132     
 -4.818189843277026E-002  0.892539543837292       -1.07194040358500     
 -0.266571102807951      -0.495358665353895      -0.189679810521094     
 -0.666130883771224       0.464684866635718      -4.378682836614629E-002
  8.388598002626353E-004  0.226863507909547      -9.854360260196426E-002
  2.879748181215738E-002  0.689568031987764       0.499082045666865     
 -0.123850188385572       5.584648759785567E-002  0.105684862382144     
  5.220597348765638E-002 -0.361261409259791      -0.156071359610716     
 -0.162111220151371      -0.251138947420693       9.578414041374370E-003
  0.306380832919834      -0.103580307013375       0.389091986196160     
 -0.361894412307520       3.140655091955067E-002 -0.383645005529422     
 -0.161856611577433       0.452126581883516       0.252860513739183     
  0.108789018647868      -6.821078279265400E-002 -0.234160867998657     
  0.341524029232206      -0.357119799702599      -0.424584142267461     
  9.586709405069113E-002 -0.301806624570289       0.215833035169883     
 -0.474187553019016       0.314918753217762       6.213326835124779E-002
  0.186287157557638       0.116899275484843       0.262489432744283     
  0.116928401573587       0.445141561208817       2.659586283885259E-002
  0.582581962140475      -0.396717716526837       0.330394278368231     
  5.737111467545298E-002  0.141512497711719      -0.122096952206110     
 -0.443833830623534      -0.261998255558560       0.257316859089836     
 -0.191152041259424      -5.143480862483917E-002  0.291155128583117     
  7.965181110180224E-002  0.126469531522328       0.889743145746298     
  7.615249057895621E-002 -0.509775081316156       0.315686139608662     
 -0.194429206749484       2.760835836847000E-003 -0.115626980010617     
  0.261677668366419      -0.219126487181810       0.550935466781517     
 -0.298604977506721       0.426836599695680      -0.173492023484485     
  0.280256035655407      -0.184960261570449      -0.236413317465289     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.7892993510439       -3.01689455303473       -4.07478459092852     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.02294270843291       -8.49152789106294        4.15949392821527     
**************************************************
     Configuration num.    177
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.104841698854552E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15242795638853       0.428898524482155      -2.237890018444467E-003
  3.529594296057820E-002   8.13034746960500       0.111599805803876     
 -2.682043805624171E-002 -2.931503937269234E-002   7.71246172398146     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.90994820508173        1.34546060035009       0.815532863138643     
   2.77171122132608        1.14421585554725       0.935463995323377     
   7.02625063977211        5.37125687117107       0.914317084524119     
   6.48566399479329       0.653168967037399        4.65435389774137     
   2.86424332993140        5.26670101379586       0.828283634039874     
   2.34559422582771       0.528272573607245        4.71185320705647     
   6.35771738667996        4.86219757328180        4.76263064397383     
   2.37143154136414        4.55124039647065        4.58483361445340     
  0.537102410441722        2.71483065584517        2.75191017383329     
   4.65610264561262        2.90064435850329        2.75379372948554     
  0.589242847437587        6.88049168810543        2.81103285637102     
   4.72031165160557        7.03610701829867        2.76130123964422     
  0.548938301920749        2.73044739635162        6.53582221931697     
   4.66578655644286        2.86431135365414        6.67744798332927     
  0.653727467973346        6.84747273905411        6.68130262295953     
   4.73054225602012        6.98720394662215        6.67527270088121     
  0.790551322362811        2.34866441238408       0.752246653414580     
  0.162090572686477       0.568817346335410        2.95518574852897     
   6.82916508705993        3.41442500029827        2.38552214687597     
   4.19015890511663        3.17188089380790       0.850313539439433     
   5.09483646580250        1.09378428817968        2.40793988390920     
   2.40063432338564        2.39869199265978        2.99856087428627     
  0.340769897250681        7.10154628960756       0.897075870978992     
   1.02173446069006        4.89148445876660        2.41880844029112     
   6.60186891959347        6.73828007415304        3.14660338117973     
   4.99621093460418        6.71889775051495       0.870306815768454     
   4.28739743736101        4.81830170699550        3.04087827304716     
   2.84129822927742        7.28537148676266        2.47611573608970     
  0.240232383674884        3.12626830246394        4.64371982461636     
  0.173364523764367       0.540308537480609        6.20105318645318     
   6.78774849269871        3.56616358600193        6.86501652253309     
   5.04543391500012        2.63919132655875        4.70659628185875     
   5.20142607814683        1.04932833380459        6.86908351757891     
   2.47054896476108        2.42832674090716        6.19073562045049     
   1.01147549533489        6.58821486457588        4.65144973366136     
   1.03019212594894        4.96618124727287        6.85926821357728     
   6.61698275263765        6.72297420209244        6.39259131719637     
   4.43133149219694        7.40002155098195        4.74001401265304     
   4.26781570332751        4.74161577348190        6.33012877178243     
   2.79342503708318        7.36562582300389        7.02637307686044     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.320809920056     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.245049288014605E-003 -8.004684049640304E-002 -0.283171905117900     
  0.489258633540543      -0.877421206074375      -0.958285643055499     
  0.334649630121192      -0.323015414672987      -0.477866754365609     
 -0.144420316186698       0.570195035383733       6.144905251925779E-003
 -0.115724706830734      -0.192749433143661      -0.158518373879792     
  0.269886436655196       0.401585033880432      -0.171195558892056     
 -0.280444377276167      -0.325885038732891      -7.328447535236889E-002
  0.388968761193779      -1.578870076428191E-002  0.642724059920788     
 -0.313297068034210       0.176322238148991      -0.405786083219768     
  0.297036438897451       0.834393642548255       0.381067260750372     
  0.500569181073708       -1.24895548993224      -0.555644018394281     
 -0.266445535559741       8.621469715674016E-002  0.604841500878299     
 -5.759157431322073E-002  0.204647967714613       0.171316453019466     
 -0.156836945586522       0.772828507991259       -1.06402454255213     
 -9.504291285651441E-002 -0.719833574001279      -0.440584171697832     
 -0.734214378292333       0.562445619455526       5.202227672217905E-002
 -0.148663176895155       0.242595886795881       0.111664783752426     
  0.114409336934364       0.335098797332893       0.414064871968844     
 -0.160177682516121       0.270153656089893       3.489853365591550E-002
  8.308776475339656E-002 -0.192327430814662      -2.074904280368079E-002
 -0.252624556776064      -0.426085146735417       5.822580195951362E-002
  0.426268449488545       2.471834389859888E-002  0.589182700567546     
 -0.400413005098161      -7.112111655042397E-002 -0.104170605909370     
 -0.254727462107534       0.496750580772592       0.101613280077996     
  4.054617462380393E-002 -4.060169597367848E-002 -0.242975597342212     
  0.221596619596621      -0.471921112603230      -6.748680631710660E-002
  7.416859362480517E-004 -0.238218459006774       0.238746097068017     
 -0.162010240344422       0.194774533659628       7.046296984454228E-002
  0.290765662659543       8.201862539323175E-002  0.150097718810881     
  0.178208190639486       0.213878239665021       0.151615154345658     
  0.485050830777627      -0.304046697057392       0.457517117418568     
  5.103921930958962E-003  0.184877444616179      -0.449013582422924     
 -0.419217040752883      -8.754719959970056E-002  0.213659786643891     
 -0.412431723929885      -2.746219343573937E-002  0.280445845906220     
  5.108857034183854E-002  0.108721855934332       0.770459884321966     
 -2.896612693137341E-002 -1.069033939419999E-002  0.388576416913232     
 -5.875742738691177E-002 -0.134816105419945      -0.205366441129464     
  0.202190061258538      -0.275844410664592       0.128600026663620     
 -0.140666499471345       0.464819545909897      -0.112246416456438     
  0.235976843426358      -0.176948275425814      -0.238790224905811     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.0483902991162       -8.36455379311144       -5.97901419734136     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.37204946060706       -7.08493741419765        3.35151071546735     
**************************************************
     Configuration num.    178
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.104841698854552E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14563823433538       0.424200490016214       8.183337706451278E-003
  3.531725278374278E-002   8.13286854721174       0.108639444186365     
 -2.683733510483177E-002 -2.933350803616671E-002   7.71732062450426     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.90544923026834        1.34195538900607       0.822122435173042     
   2.77163266918741        1.14287922007952       0.944229572886812     
   7.01802957282818        5.36879064196726       0.918296281034879     
   6.48053689088127       0.657102031317893        4.66842227261366     
   2.86700663318271        5.26821647113829       0.833394597389182     
   2.34683011353784       0.522523226396151        4.72093978711492     
   6.35320101404286        4.86658470834291        4.78479617656278     
   2.37821059036397        4.55091031213022        4.60239909053049     
  0.529300202596238        2.71254100373901        2.74770051868919     
   4.63686146822556        2.90673087076685        2.75804582784521     
  0.584500559188545        6.88669904603884        2.79623157321938     
   4.71414432272829        7.04330066244869        2.77251143698360     
  0.537430339032130        2.72320118970365        6.54141370925110     
   4.66440700378920        2.85980555065757        6.68153897864271     
  0.640823650102748        6.85118057776424        6.68678431373414     
   4.72428556911015        6.98906654420550        6.68308554500480     
  0.802899530362222        2.35253129696200       0.730395563728071     
  0.147589387406897       0.600438839918942        2.95898895683690     
   6.82336207197265        3.39168719824666        2.38791482851432     
   4.17651456836624        3.15346478283902       0.848795820088105     
   5.09421038684055        1.10008239105057        2.41948858727823     
   2.39471129044019        2.38217244550741        2.98701363210826     
  0.348654957984332        7.11755256616467       0.873864203283346     
   1.02724538300562        4.90030234172843        2.43195494078776     
   6.60265488399576        6.73587023291897        3.13741865128498     
   5.01041813200354        6.74157984737107       0.859888368357794     
   4.30123204102335        4.81527619485553        3.03675160123628     
   2.81328217086237        7.30601600248476        2.50146389547813     
  0.231163322976199        3.14024790881508        4.65129008809061     
  0.168720331717984       0.563171476006006        6.18961349675464     
   6.78769136938837        3.55283676567864        6.87544426234304     
   5.04806671456372        2.64446522792983        4.73299920262767     
   5.18669091382261        1.03296029829641        6.89410602762127     
   2.47983441323437        2.41716390807767        6.18816780725017     
  0.999931978124080        6.59820363697535        4.66458413103510     
   1.03051828415597        4.93141522145130        6.85902040085004     
   6.60731745968515        6.72860199451802        6.41963280067724     
   4.44924729427327        7.39623840729221        4.77877722580616     
   4.23499822566919        4.74112626287862        6.33015010884782     
   2.79534370254747        7.35243489547839        7.03414129925663     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.283881154442     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.639686666405033E-002 -6.223142267031237E-002 -0.286724129930995     
  0.488671542248739      -0.940781945053258       -1.13697277336987     
  0.346831378235827      -0.344387728731961      -0.444423000715682     
 -0.117206173076711       0.598341015741763       2.720491380904510E-003
 -0.186151487976665      -0.213855119106992      -0.278028029226582     
  0.232850347727579       0.413721760349656      -0.131230978263089     
 -0.222162732515123      -0.309967741395800      -0.134793767849282     
  0.174882448462066      -3.408223294556098E-002  0.674817004871085     
 -0.207506688028739       0.168023566947472      -0.293915419054825     
  0.499465959062679       0.615215636713509       0.416241799864290     
  0.535864021303840      -0.981443029444453      -0.191349320661712     
 -0.240709844147081       0.100379376181936       0.481668713307675     
  0.257566166712770       0.266005559548995      -2.103377309132300E-002
 -0.293030578196962       0.634350161424907      -0.941614997698632     
  4.034599381798934E-002 -0.815634378358329      -0.692797234353990     
 -0.726697786424176       0.604786868485320       0.197318287622519     
 -0.263100257798895       0.230762042853234       0.357222749314444     
  0.206862111986643      -0.114696735356623       0.285790467132438     
 -0.200029204029734       0.437163275653462      -5.730636427083050E-003
  0.133955130979351       9.179897567395555E-003  4.667693742599510E-002
 -0.336215505112164      -0.478276693791385       0.134924930921551     
  0.431755886510808       0.175318813945205       0.728247948192661     
 -0.396978890511052      -0.147986560411320       0.225868401783451     
 -0.296975440644851       0.487976990062331      -2.636604975797802E-002
 -2.275971750823445E-002 -7.391739091473330E-003 -0.197555432575566     
  3.729862599846826E-002 -0.568127133660145       0.341452201735646     
 -9.987469840677381E-002 -9.595529519760326E-002  0.237962509222224     
  0.143036948167274       3.132090911123506E-002  7.262265516388294E-002
  0.347367445478850       5.953334194848482E-002 -5.650940830231750E-003
  0.219760817005228      -2.949933471596350E-002  0.264337884897537     
  0.270305905445522      -0.204185891360122       0.526001525279011     
 -1.563858871642976E-002  0.197358409451444      -0.675982221827175     
 -0.392216069371513       0.136148747211788       0.115321078936896     
 -0.538771409206373      -6.450466687101995E-004  0.242789007102824     
  1.263067727616036E-002  8.579108353210450E-002  0.538068344154593     
 -0.100975072672257       0.381324673655730       0.451876314017795     
  9.011955477175032E-002 -0.252635127378312      -0.309296175387435     
  8.284226202127429E-002 -0.276356691275075      -0.337587671166023     
  4.949237257710308E-002  0.396742916847484      -3.221926611093361E-002
  0.151844460044452      -0.157054586823732      -0.212744941573634     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.0656792099362       -13.7223012324585       -7.36819905346111     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.95691965090486       -5.82100383765334        2.50083681533576     
**************************************************
     Configuration num.    179
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.104841698854552E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13902727683345       0.418627385663555       1.869488790788231E-002
  3.533515848218785E-002   8.13426338288191       0.105234486903299     
 -2.685511727904250E-002 -2.935294415186087E-002   7.72243405097651     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.90088641435247        1.33741360567131       0.828070779270659     
   2.77195860501529        1.13849269203554       0.950947378956603     
   7.01058599914581        5.36479403973638       0.921258129427219     
   6.47555008275148       0.661328593730491        4.68258434378835     
   2.86997050481939        5.26834469394745       0.837865006464065     
   2.34862057542049       0.517672252460109        4.73007955894690     
   6.34843258771663        4.86836931809637        4.80675740071937     
   2.38520203524563        4.54973730194548        4.62083906973540     
  0.519949380489250        2.71042456581847        2.74288827061220     
   4.62035626493843        2.91572130064307        2.76340705091108     
  0.581734882278279        6.88564955508787        2.78013458459455     
   4.70705180363714        7.05022905973981        2.78712052674573     
  0.527836830271456        2.71645215568955        6.54661437982436     
   4.66316090570814        2.85754345619858        6.68270022056070     
  0.628139002800971        6.85038732981464        6.68894956491411     
   4.71537778847624        6.99256350683494        6.69110431500334     
  0.810626876442690        2.36058523705437       0.712801672905186     
  0.134741468441022       0.630133822387816        2.96603864757808     
   6.81687248669990        3.37384830261927        2.38956961198275     
   4.16215725849892        3.13690636852962       0.845045293462333     
   5.09096389560209        1.09778194775324        2.43215538788867     
   2.39598375300715        2.36701079323458        2.98836402033006     
  0.350099924493075        7.13068229331476       0.851336453143132     
   1.02537459662187        4.91569354562086        2.44429364150176     
   6.60258520245822        6.73124117573489        3.12478503961312     
   5.02388823096354        6.75489863317083       0.852747630807911     
   4.31346656894652        4.80832312415124        3.03500781440762     
   2.78658140448499        7.32729653529279        2.52933743353352     
  0.229416999464122        3.15532442995717        4.65906523511583     
  0.166398026523762       0.586779652499446        6.18228813699399     
   6.79257453223447        3.53474818391582        6.89298869539482     
   5.04846144583060        2.65124479717214        4.75143651236123     
   5.16762741256115        1.01842866226534        6.92053414875268     
   2.48100043421953        2.40391431980283        6.18960436219398     
  0.988399239571233        6.60773856021915        4.68623177109185     
   1.03130590409856        4.89966628769970        6.86512029104651     
   6.59867782876435        6.72900456069484        6.44286710380641     
   4.47155005180457        7.38604083076296        4.81410978063616     
   4.20662968438680        4.74596232383458        6.32701527635348     
   2.79893825422336        7.33802533249844        7.03890611775535     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.213864389181     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.188419363066146      -5.619900143069465E-002 -0.269093601302584     
  0.465924070515405      -0.936715865121501       -1.24721151039327     
  0.344430939771924      -0.345139079888489      -0.414812142912052     
 -5.556560827347132E-002  0.592487142936700      -1.416888065915776E-002
 -0.244215148570218      -0.240671189539371      -0.384247038379327     
  0.177320878625302       0.414738526814276      -0.101512151739243     
 -0.144739383417437      -0.247983833235561      -0.202050742921230     
 -3.645777324641179E-002 -5.313271220906126E-002  0.692877873055866     
 -2.191552583642113E-003  0.146451826888203      -0.141458534532312     
  0.654964909627473       0.256099876525953       0.367500171256599     
  0.519199373526690      -0.669227694859992       0.197297886723459     
 -0.151657697100778       0.105684145260535       0.319668573896682     
  0.540839121829057       0.304656988352736      -0.170168410603586     
 -0.434225245584037       0.502887633918176      -0.759666270954622     
  0.135835648045363      -0.809984595126428      -0.888676392103463     
 -0.606060203125387       0.571561156127633       0.394990896730807     
 -0.287977178114304       0.178243186796434       0.617541352232171     
  0.285226149243565      -0.513406595982937       0.148091731761279     
 -0.246046348520768       0.552852260936838      -1.298373737061608E-002
  0.185911777545111       0.191996011488364       0.116189364116491     
 -0.410453425499180      -0.411897621919537       0.195786500257006     
  0.327866645673747       0.329210714578567       0.739310744538041     
 -0.356396855530173      -0.200409762955876       0.524105599958936     
 -0.276795624312423       0.426608469632874      -0.136839501683583     
 -6.998237771739392E-002  2.375417227185129E-002 -0.107030969007072     
 -0.168455484819185      -0.631553650325631       0.670242979174446     
 -0.201733433807723       9.622970245647239E-002  0.232752871298976     
  0.376797200797282      -0.138336756407311       4.415255848916670E-002
  0.332903879936130       4.981204117977717E-002 -0.165872965718473     
  0.223183340702236      -0.243939402025592       0.348190145058213     
 -8.276190647570703E-003 -9.639763426295345E-002  0.515284844712516     
 -8.957044769862600E-003  0.191366956066725      -0.789347726195707     
 -0.361096832621716       0.336253872093616      -6.828353235588440E-003
 -0.562332550510910       4.745820778748538E-002  0.206645284267056     
 -1.153773647083411E-002  4.063933911629385E-002  0.245289463804402     
 -0.142376701652892       0.645842581525736       0.488711921748774     
  0.196304017506744      -0.332185540092239      -0.389226640397297     
 -7.889061243151428E-002 -0.228152536061355      -0.794715760482100     
  0.229315238660870       0.272956129444226       6.362895518686919E-002
  4.955444936399271E-002 -0.124126772458891      -0.147613592777474     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.9871065932779       -17.5484681542989       -7.76946133371334     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.38072955053112       -4.73115115642742        1.80013337345335     
**************************************************
     Configuration num.    180
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.104841698854552E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13254763308498       0.411629112320866       2.967198081837852E-002
  3.535094307478472E-002   8.13516457127033       0.101816412818583     
 -2.687190170314965E-002 -2.937128971551491E-002   7.72726056530176     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.89599756739478        1.33169316197208       0.833530127992646     
   2.77314021353558        1.13146658877573       0.955672667990158     
   7.00388715182598        5.35933866117453       0.923920681338298     
   6.47139821074663       0.665190564002123        4.69715758070901     
   2.87213395222222        5.26659280598330       0.841697618227335     
   2.35066108241731       0.513018144941047        4.73894216169533     
   6.34319794677633        4.86847964302047        4.82815770599559     
   2.39233712017702        4.54773236634084        4.63990067181913     
  0.511398266779518        2.70849728443152        2.73760025422295     
   4.60735899866166        2.92512809301839        2.76966036526415     
  0.581264576140607        6.88063700012345        2.76511901956566     
   4.69912024240057        7.05723919349841        2.80364972623526     
  0.521206921232634        2.71021379057344        6.55124011853171     
   4.66003623074340        2.85521814800047        6.68152518861147     
  0.617527176198752        6.84583781632386        6.68722594861825     
   4.70380929450136        6.99657531505721        6.70117603720553     
  0.813905265427344        2.37162411014255       0.702826998243612     
  0.126130853144015       0.652523833137741        2.97591927238551     
   6.80818605753115        3.36341079650435        2.39182476812914     
   4.14917155883863        3.12251885035858       0.840570608197537     
   5.08358143152316        1.08924473968974        2.44702573055010     
   2.40200753284813        2.35583935984623        3.00283150398408     
  0.345037701130132        7.13847822861256       0.832301738316206     
   1.01993108797626        4.93652417984996        2.45279609883761     
   6.59992238042430        6.72500601256592        3.11353513328328     
   5.03418987108538        6.75699304338669       0.855003020237161     
   4.32322510894434        4.80052107874717        3.03651582098070     
   2.76592806107705        7.34506225453519        2.55905230161577     
  0.231021289617636        3.17183002162586        4.66553618415288     
  0.165649880793401       0.606328307398786        6.17982590665611     
   6.79579389322249        3.51384214183897        6.91974271764878     
   5.04794220395708        2.66104059015429        4.75842108825093     
   5.14443807515521        1.00821965889200        6.94527148530186     
   2.47338981679666        2.38914293613806        6.19317558752034     
  0.977642900037719        6.61668040633349        4.71362203242016     
   1.02984479846935        4.87730590391961        6.87623925509705     
   6.59234107181300        6.72540774395035        6.46022079037181     
   4.49369712864528        7.37050460915948        4.83982430426009     
   4.18275803401368        4.75192738748204        6.32260379804361     
   2.80293652537111        7.32106793857078        7.04409039308175     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.159037545702     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.270234988471369      -5.143931978648254E-002 -0.214670054975925     
  0.421107996118122      -0.871230423018657       -1.25247254901948     
  0.338821580400793      -0.338983232465919      -0.364527425436875     
  1.038767147086853E-002  0.552547342474003      -5.970044832277052E-002
 -0.284649114765510      -0.276814531813769      -0.443096457509764     
  0.115033035776905       0.403425500924637      -0.102497181405380     
 -6.827694365833865E-002 -0.158945999662467      -0.294406053134983     
 -0.229023335108903      -6.489830409829073E-002  0.659567960747931     
  0.196669365286590       0.142348892787890       3.235309401153426E-002
  0.763965476961672      -0.119298368148868       0.282528711055261     
  0.454362388368627      -0.388391053064126       0.530083481116045     
 -1.304377914325698E-002  7.659046590610383E-002  0.184232104265562     
  0.720112428677290       0.339600568416326      -0.261462436298008     
 -0.546539337070167       0.433565815529190      -0.572173797488984     
  0.173045081481557      -0.748734638848418      -0.951536006419145     
 -0.370415801541863       0.481660260229122       0.580959035347558     
 -0.232368719214251       9.072352944578954E-002  0.835362539778968     
  0.327819196483183      -0.781823674136224       1.533139236036369E-002
 -0.251792865879298       0.584123901370652      -2.892898670767575E-004
  0.213080042148185       0.329650573625699       0.167909223213296     
 -0.445882539728933      -0.291830498114141       0.208960087140616     
  0.180272386681970       0.445854258098321       0.626786277920989     
 -0.287859856104885      -0.206991815895747       0.722689144294546     
 -0.217331989893456       0.318751991532297      -0.207457288506909     
 -8.490703345748911E-002  5.955539688220955E-002  6.616335894949747E-003
 -0.370033414374085      -0.631505222428717       0.793540816898398     
 -0.305214365025556       0.284609366214497       0.224214016854689     
  0.502027004676019      -0.261222281698756      -3.050554462802772E-002
  0.284498443229839       3.271030075013698E-002 -0.287477725077180     
  0.198323341317497      -0.398303088482758       0.399941054028143     
 -0.254498112825116      -1.529753745287963E-002  0.418707007907207     
  4.344946659478269E-003  0.150230338951102      -0.746186638481861     
 -0.325067781018963       0.446948145170835      -0.127638682882369     
 -0.498064579686936       0.115448365819920       0.192238270277445     
 -5.029334281247202E-003 -2.483031273555109E-002 -5.692589649313684E-002
 -0.145777225195937       0.780021878761895       0.490449426130031     
  0.207379535406028      -0.357541780179175      -0.413192744766660     
 -0.243605895296016      -0.147452746669743       -1.10772555091150     
  0.379087714673542       0.135585587274482       0.169035134338627     
 -5.960779535372563E-002 -6.134600493964050E-002 -7.077615752955484E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.0394826424732       -19.3092052564606       -7.92161993622453     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.52104127972194       -3.84608964109918        1.23834191311368     
**************************************************
     Configuration num.    181
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.107750405983868E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16680878032396       0.346276116418158       8.473430734541251E-005
  3.560562884027763E-002   8.02382555748660      -0.112964172525886     
 -2.683230283810514E-002 -2.932800771111428E-002   7.71587355008761     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.99978756515311        1.16636719645160       0.865447801519199     
   2.97250820231599       0.948714047761668       0.987700054888575     
   7.01320514325005        5.19285868473214       0.899989014711497     
   6.57886665874084       0.578877071537965        4.81367073838885     
   2.90867021709500        4.99719776083404       0.853432915486334     
   2.34836230196554       0.528456729678716        4.85623256708304     
   6.50586968688104        4.70383631519414        4.83756555908661     
   2.56541242559288        4.53404944965365        4.69890163248481     
  0.663986096971918        2.72724076960989        2.80360527175927     
   4.74495425208010        2.82506444073210        2.82155234265539     
  0.570205240775599        6.63549073060435        2.77416405266690     
   4.70389118952772        6.89313519412773        2.75728226733650     
  0.621647050464628        2.69574441340753        6.67500273090174     
   4.69184919302571        2.84459388984844        6.68439811622012     
  0.648071874807817        6.61876177732653        6.63033133492274     
   4.74297031457719        6.83129144664353        6.66652022359409     
  0.957297701955891        2.28419649913450       0.912503924048744     
  0.229308671979764       0.483819298148276        3.18396134427720     
   6.89851431700758        3.32537973887575        2.56188325612499     
   4.32758001673746        3.14691684994345       0.889698285098761     
   5.06168139107891       0.987459680302677        2.48676039472073     
   2.48038352168765        2.27015252063128        3.30775328130471     
  0.186769502954984        6.88976257503749       0.864525673538173     
   1.12141044508654        4.79037377608321        2.52286484767491     
   6.66339868296424        6.51432019704519        3.06730968739333     
   4.96553664124092        6.60487075585226       0.857861163287758     
   4.31611933033449        4.72052638612559        3.13425405036593     
   2.82300744004910        7.16613721739611        2.47217633130058     
  0.401284592711707        3.05490456095339        4.69701279385528     
  0.230811807542620       0.498901728090917        6.40465322865301     
   6.92366778383258        3.26213532083294        6.97889040744163     
   5.08817645283406        2.58421130238055        4.76843263534906     
   5.01173406793400       0.930687470813528        7.08284356657574     
   2.47170236938573        2.43418565367238        6.28869344897754     
  0.925158404086992        6.43379872968281        4.73859964084012     
  0.875626398713798        4.79938255821413        7.02226363241671     
   6.60782254626875        6.58758892471876        6.32283035546201     
   4.46580853975553        7.19570799726058        4.77789344895977     
   4.36714988839091        4.72576354369016        6.40097421791521     
   2.76405592438338        7.02425428543348        6.94836010021154     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.334928357879     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.273486883885786       0.486551970592572       0.446351509471164     
 -2.170185631273023E-002 -0.265453032428276      -0.278611453534165     
 -0.161852186703607      -0.602100429450388       9.663483165457719E-002
 -0.112228560255905       0.329065062006372      -0.260644298951170     
 -0.504064302209321       0.653611394215614       4.552999815133180E-002
 -3.306394514795668E-002 -0.199102086648099      -0.269495711959079     
  0.227661357716947      -0.219932566995776      -0.962220204102142     
 -0.678790386219629      -0.328538879941718       0.176551693773979     
 -0.393925981882920      -0.563544983671595       0.665670728985340     
  0.114983570156684       0.557847098187262       0.302041294888433     
  0.704734526339034       0.402843740878216       0.607342242543299     
  0.391023785573572      -0.274720985054308       0.774066397149490     
  0.307221670990552      -0.141765182781966      -0.270816850657132     
 -7.123775828170216E-003 -0.737844874535454       0.126124241668350     
 -0.273526705506740       0.740753677000934       0.460989267715459     
  -1.02933249480241       0.417696770001418      -0.251295736729220     
 -9.184425990688562E-002  3.940658578261886E-002 -6.356713903933667E-002
 -0.299298096560336      -5.559977477334836E-002 -6.028580927644970E-002
  8.676235871225683E-002  0.114121478865512      -0.583229598017612     
  3.534284799114253E-002 -0.426803831477512       0.229918364920241     
  0.214631717028467      -0.188158373572242       0.107637963021157     
  0.633688394304182       0.614284480969783       -1.13621028372519     
  0.218634240459426      -2.378108979501214E-002 -0.301890055543927     
 -0.176107085021712       0.170166533391957      -0.392046185338521     
 -0.561235676740344       0.155715963847811       0.236470644036102     
  0.265175533092341      -0.597002376230295       0.104080690121738     
  0.182776225478127      -0.233556686297028      -0.178751291625441     
 -4.507955246301527E-002 -0.146492544754659       5.318911422276533E-002
 -0.456697986382172       0.366205406016520       0.647585970110059     
  3.296013073189223E-004 -2.545109902658046E-002  0.200283391141759     
 -0.559273743748815       9.110035380634005E-002  0.186505677618006     
  0.196851489738792      -7.195180703548954E-003  5.015163716530120E-002
  8.236430355934962E-002  0.532926457681482      -0.195416693659266     
  0.568206876025484       0.193827626951222       0.644648405926498     
  0.348500661591923      -0.397677849612878      -0.530459894257655     
  0.409323347208361      -0.528385459238127       4.147229232116217E-003
  0.282307579832521      -8.400455086647007E-004  0.279742341382694     
  3.673509629913529E-002  0.100666971800736      -0.894888619122491     
  0.132045703180841      -0.175567784256337      -0.151626349995937     
  0.230649952033573       0.189851501298040       0.202120923836010     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.2338244113747        8.79854477130394        1.27837982962996     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.72591475467282        13.6730325768139       0.625538400385744     
**************************************************
     Configuration num.    182
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.107750405983868E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16101509834949       0.345094629443642      -1.230639225894336E-002
  3.560846974258931E-002   8.02276085869608      -0.115135195075559     
 -2.683774142192179E-002 -2.933395214416720E-002   7.71743746449520     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.99831051017965        1.15496084853032       0.856020870989890     
   2.97055383011768       0.951649812005225       0.982073436897810     
   7.00007629909163        5.18665140688264       0.889493192758964     
   6.56970506009751       0.577427461717106        4.80527679811369     
   2.91326394826094        4.99939410150174       0.840142717208876     
   2.34739859893174       0.529107435018644        4.85060176364454     
   6.49715113676748        4.69633924621363        4.82772137058188     
   2.55676721668445        4.53380673965632        4.69100907191193     
  0.663760301506735        2.72129162072126        2.80621193999990     
   4.74984117334171        2.83505511048543        2.80764495418082     
  0.564073494865809        6.61457210020930        2.77819802768628     
   4.69453362995587        6.88659570443128        2.75693042127762     
  0.621828910125921        2.69474774119023        6.67971929209929     
   4.68229486938739        2.84661101497747        6.67027070947212     
  0.639381572823792        6.63450468225940        6.62981087699087     
   4.73203144091463        6.82721124800968        6.66000370799544     
  0.960810396435015        2.28215947708774       0.887329640436183     
  0.238036226870748       0.461299024424895        3.21266155494845     
   6.88790514408489        3.30358045443352        2.55272908996813     
   4.31705407705587        3.11758714482875       0.885013714439080     
   5.03677892601255       0.965749453963342        2.49204811598315     
   2.48504872562575        2.26869683873662        3.32276722016219     
  0.170316202868613        6.89104002782540       0.861480530148056     
   1.11803984869607        4.81577553705772        2.51010628966116     
   6.65069273807884        6.52555700649992        3.08505452228255     
   4.95447665032509        6.59100576865884       0.831637122001073     
   4.34789714294429        4.73065785604103        3.10864321739598     
   2.83037527095413        7.14971984558188        2.50481692965898     
  0.380495921170578        3.05484330472267        4.69399327459352     
  0.237499563956869       0.494396927507832        6.39751356233648     
   6.92452090575050        3.24760344174611        6.97001661361248     
   5.09396178460113        2.57262626017891        4.74660264099138     
   5.00428816440251       0.917601971437094        7.08256291847761     
   2.45662640179473        2.46289027175400        6.29382230845312     
  0.925370449212691        6.42125181076323        4.73768433156165     
  0.879117450006117        4.79570072055546        7.01046571843861     
   6.62272984213734        6.58148582947087        6.31921498035151     
   4.47580701159657        7.21713114815899        4.76092901739223     
   4.37331713959314        4.71996530696456        6.37561216403538     
   2.76026248058657        7.02285758833989        6.94921272115830     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.336826639519     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.439943450196065       0.579976669121883       0.464723453956830     
  6.494367115292472E-002 -0.377250337113782      -0.166260968809627     
 -9.807006267167849E-002 -0.577849029554473       1.237952484449220E-002
 -0.105446178919577       0.310503045612427      -0.283189657137172     
 -0.568396837972576       0.559854561887750       3.892159794120170E-002
 -3.489358652348258E-002 -0.241188290017214      -0.200161899317659     
  0.289732602496110      -0.104313046323857      -0.898234577386375     
 -0.645217074763533      -0.302514583165751       0.173900811298456     
 -0.415521533850188      -0.581523535154712       0.571318180910209     
  0.155143124173505       0.146648834768622       0.317559738765108     
  0.621513503470472       0.868736060213677       0.679331438162835     
  0.559406678094784      -0.207835042472097       0.729385295804775     
  0.191584701761025      -3.331514916881429E-002 -0.386050821410137     
  8.854105659037897E-002  -1.00717438602045       0.122520919360669     
 -0.209369300455724       0.242882056576479       0.385680519665613     
 -0.708873382726120       0.495888014622276      -0.476552780014232     
 -0.110359477834804       3.154426370983211E-002  0.380863296093597     
 -0.262600543641038       6.638221817635730E-002 -0.236690147913577     
  0.199567829302220       0.151497631972225      -0.667360621316175     
 -1.415576146756448E-002 -0.195554301106400       0.138603825574337     
  0.280640645891268       4.322839439446241E-002 -4.995536212217932E-003
  0.470845778421959       0.771929277989445       -1.25754766684268     
  0.300561738912855      -8.581030579848051E-002 -0.158474244807655     
 -0.104686403292223      -0.351667529847950      -0.408724596994955     
 -0.479916062381852       3.648940659885767E-002  7.794210092253056E-003
  0.278522113090785      -0.621010080814339       0.356499543824881     
 -1.456734543742662E-002 -0.257070878259776      -5.860422185775476E-002
 -0.219929798006551      -7.087297222882376E-002 -0.201848253410273     
 -0.294764894820706       0.338631808904802       0.589856976131454     
  6.530910784630376E-003  9.127771372160517E-002  0.280376963988550     
 -0.716684156103684       0.146246799419797       0.255777547355600     
  8.791136341906174E-002  0.116714648312281       0.225189932550691     
  3.855005944173236E-002  0.641029435391720      -0.235967205550109     
  0.833804200947453       4.894578004120616E-002  0.495125208543535     
  0.408882569076892      -0.422554948848095      -0.490576734923230     
  0.382639187151528      -0.313338576920021       8.146822622852332E-002
 -2.036015408755764E-002  7.638758333086045E-003  0.313572168052211     
 -5.934507639800090E-002 -3.545092265938318E-002 -0.578576670352416     
  6.750141572718776E-002 -6.866589624099508E-002 -7.987512384870696E-002
  0.201697115632634       0.168670879865832       0.173281213851966     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.8751062508878        10.5279414862658       0.619595425602355     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.80351478866740        13.5573286106192        2.13921792473642     
**************************************************
     Configuration num.    183
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.107750405983868E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08097437066768       0.349426447015507      -9.646688418794522E-002
  3.572527348008297E-002   8.04110809259756      -0.125618722095942     
 -2.697497479838549E-002 -2.948394975610589E-002   7.75690017341690     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.76807104474487        1.18244194749036       0.788283971356161     
   2.91732586857814       0.923776177402664       0.902849003792056     
   6.87488021369854        5.07363684042138       0.845959430077920     
   6.33905975634628       0.525519859137043        4.63863555835999     
   2.74304889573994        5.02359978999902       0.742664094082390     
   2.26364681649223       0.464212952053821        4.82506439341635     
   6.32437265474870        4.67290459255960        4.66429058609484     
   2.31013898308521        4.45433653959060        4.65293531732023     
  0.520570230377701        2.49548279613552        2.85837786038638     
   4.59305784250946        2.83259900442356        2.73622812647038     
  0.565146331642913        6.62873617696663        2.71967109770297     
   4.64037217748486        6.77482066747764        2.64926434319584     
  0.592645891617421        2.56971397077355        6.69744071462539     
   4.63429660696452        2.77753759094748        6.64632903515779     
  0.539226450907802        6.61726087462501        6.62726758321752     
   4.63915792899491        6.69064893295992        6.57027758494004     
  0.874153682123273        2.29659220224894       0.968731766580044     
  6.658414120227779E-002  0.389196490072259        3.16066849671655     
   6.77353579923478        3.22264940162756        2.51186188841624     
   4.33301606156654        3.08230751172790       0.833851515922331     
   4.97078632421047       0.989161828879315        2.41018009091130     
   2.40053122692379        2.30233173304216        3.16983969129445     
  0.184379539335248        6.95170529810903       0.781304541424195     
   1.06996809000117        4.87280775414770        2.48576243860161     
   6.49778878621014        6.46341255588318        2.93612336407652     
   4.91788104612560        6.43232908492342       0.728920674409010     
   4.15868877028233        4.67791797734410        3.05846294809029     
   2.78905244154796        7.22109548249538        2.36749588055064     
  0.326961273144800        2.93958111291446        4.73232383977782     
  0.239067434861220       0.464025082637572        6.37843290350767     
   6.79739433046603        3.20769315769011        6.90858868414005     
   5.08866609704646        2.51770510077102        4.61087098216239     
   5.12468434676378       0.954508623920768        6.89445809833310     
   2.45393024821803        2.34142434239532        6.38608289878234     
  0.889094049725792        6.36084927444410        4.64286722995256     
  0.906299487995648        4.72346978394958        6.91977832812729     
   6.57686716797778        6.45331263099307        6.26333759806288     
   4.36102481750739        7.14978061866236        4.64376569382021     
   4.26405238072818        4.70726964859011        6.29207060821248     
   2.72444629071681        7.11049718684066        6.94603603450739     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.162324458288     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.832800516463456       5.485421619366423E-003  0.189483497325832     
 -0.554913075596015       0.162536036554668      -1.614144096542743E-002
  0.536970573028849      -0.303211792077942      -0.673896009466620     
  0.724828982897405       0.420569441202678       0.539477042531408     
  0.121311492102454      -0.189391761508841       0.331080491261585     
  4.687674193348165E-002  4.652774362597088E-002 -0.391916551416382     
  0.517348014758651      -0.467712216592104       3.851255192344211E-002
  0.310163969646555      -0.334206806878383       4.874686170620156E-002
  0.630243201292542       0.247654814288577       0.172791954078939     
  6.420042562260105E-002 -9.329675583197322E-002  0.463704717139859     
  2.643800512387036E-002  0.842918861012603       5.822480960031596E-002
 -0.770276902846065       0.230269563136521       0.378993456768875     
 -0.544003103178771       0.210875043332503       0.186735376707331     
  9.713674103737471E-002  0.456654724418462      -0.796998091354383     
 -7.349383441385200E-002  0.105072971367546      -0.249437637337589     
 -6.506978026523498E-002  0.912256770523871      -0.249638850380935     
 -0.140563559744781      -0.198200953724309      -0.836775486416725     
  0.243983798921781       0.570632026526789       0.127756185165387     
 -0.472039625087658       0.555676578270153      -0.788787184778887     
 -0.304825468829601       0.178412589413675      -0.380853141560301     
  3.372778828245388E-002 -0.706156289714365      -6.002109170701674E-002
  0.573181728233435      -0.231299344589825       6.140969784993953E-002
  8.677800493670620E-002 -0.616545258117012       0.206831419642256     
 -0.217852149573355      -0.985056733205582      -0.680898976957060     
  9.749192292356731E-002 -0.161065561870440       0.210752536918477     
 -0.118748195321991      -5.687232741134008E-003  0.184425924329093     
  0.293031912053812       7.646880918830984E-002 -4.353028042871467E-002
 -0.223248097579683      -0.458838609994308       3.704376413112379E-002
 -0.207243023965354       0.258235182318251       0.385302729890445     
 -0.183743229705989      -9.069752435926726E-002  2.167199950416081E-002
 -0.308335915768359       0.268965710340622       0.294594948899668     
 -0.633594725542607       0.523616693350043       0.837972178087267     
 -0.935325892448022      -0.451557207266314       6.566534628274322E-002
  0.635589876922155      -0.110378070701892       5.812930288546442E-002
  0.196455886822268       0.264574124023994       0.469230141801393     
  0.192220781294877       0.232063127566236       0.291361897785777     
 -0.706481257758904       0.189565283585103       1.492853018399498E-002
  6.549187659392762E-002 -6.430746375284936E-002 -0.143491624231810     
 -8.630957795272703E-002 -0.932476674602059      -6.862722012847750E-002
  0.272689025515856      -0.325001513712755      -0.259488443426169     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.09298592119350        18.3932994693523        3.70931646082262     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.50435599328864        16.4376998937264        12.1668007486261     
**************************************************
     Configuration num.    184
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.107750405983868E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04583673263701       0.257408425195952       5.219872836781745E-002
  3.559776532467887E-002   8.21960410120960       0.137577107820018     
 -2.691536251394952E-002 -2.941879286169321E-002   7.73975811709275     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.57372410569639        1.12434851198736        1.02495163173944     
   2.78548746701517       0.910937854412431       0.932172249351503     
   6.74349918749188        5.22097138371402        1.04536644540941     
   6.32160162206313       0.471900478001772        4.87832069189272     
   2.64386159191274        5.05602251597934       0.952181915923048     
   2.18309070117661       0.468727462779009        4.76695556556574     
   6.23825581876518        4.78680633844026        4.84945493502271     
   2.23981882945062        4.42865331644295        4.90958071815336     
  0.393888795719319        2.64403094693511        2.90084854433449     
   4.51867765253268        2.89742004716768        2.95483972748727     
  0.486615198724216        6.79537897503863        2.91487854292487     
   4.50659483256740        6.85103847002343        3.02924338781798     
  0.442283930367399        2.64713508054290        6.82826258396873     
   4.57456473860001        2.86542171472476        6.78984051809061     
  0.580212566383164        6.74564978219148        6.84302163939623     
   4.52116679736312        7.03280515215861        6.93522368107917     
  0.747409556492880        2.22493412952493        1.03922638053003     
  4.219897558326564E-002  0.468150436687631        3.18959968765470     
   6.59501534448940        3.29212414907726        2.53907770641085     
   4.04668139931728        3.08632265704639        1.03002077076276     
   4.75245077395993       0.955363327324422        2.60279924918075     
   2.24167074780312        2.39494238397939        3.28741635678302     
  8.730924316599016E-002   7.24892170029987       0.936394916655283     
  0.789662914505826        4.93749934626361        2.60200987081519     
   6.39221466148669        6.71600263538908        3.31320626732971     
   4.74931416333061        6.55589526350844        1.10362051549513     
   4.08966306556043        4.80785213761208        3.29703311631675     
   2.63405852371509        7.19501408655005        2.68421718048999     
  9.147014728443012E-002   3.07701408872561        4.84489261218219     
  0.203322274886138       0.352655810671016        6.31311783527550     
   6.55690011155735        3.09342762464572        7.20669614152030     
   4.97941130136724        2.64759464099838        4.84933333586573     
   4.81760373458272       0.905954989589960        7.01823854231762     
   2.35373094282303        2.47038412313461        6.35810175189614     
  0.942430070196583        6.47568135626851        4.90103398366968     
  0.716520099015579        4.85930610616963        7.20386006494127     
   6.43003322590927        6.71711445850199        6.53246082340243     
   4.25202726539946        7.32545298829255        5.02424787742200     
   4.16963923288161        4.69925512954216        6.49199242966057     
   2.66580664880827        7.13243204521029        7.27303188947169     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.015168416357     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.669892256780830      -5.490580862744004E-002  1.865273474176512E-003
 -0.438691183804898      -0.152719797174183       0.487413275357645     
  0.279200189727571      -0.266397446958833      -0.336636185783408     
 -1.326306947713372E-002  0.588647682330902      -0.169676913161740     
  0.419227691617544       0.126257918169076       0.737841932185539     
  0.106417475887910      -1.963071860348207E-002 -2.672580032385579E-002
  5.260467278269972E-002  9.469520907493077E-002  0.602404669738626     
  0.261065732721338       0.380212904417291      -0.593618874388422     
  0.221657401067683       0.174240927830913       0.366758163419386     
 -0.460554706559801      -0.512209957037657      -0.145155572763628     
  0.215856434087895       0.620947242274394       0.299816377822705     
 -0.959994037910931       0.863223356742534       0.268331521419586     
 -0.248293772085707      -0.174737649223745      -0.355246348265251     
 -0.737533527868606      -0.456214114545795      -8.964016337490449E-002
 -0.898811393371706       0.733258943948653      -0.331871185051761     
  0.455503611659809      -0.941581877114665      -0.443560750664933     
  1.706614316871192E-002  8.822130247329039E-002 -0.940551762542541     
  0.267748345888194      -0.148519909900379      -1.639247209908714E-003
 -5.460738022102977E-002  0.181759514589275       0.100164090910975     
  9.307942470608013E-002 -3.254865210055628E-002 -0.287085033583420     
  5.988326166121411E-002  0.128043291577165      -1.173500039375449E-002
  0.462282306835732      -1.798717841797957E-002  1.091984151810770E-002
  0.125154808056371       -1.09039463399689       0.982235043410931     
 -0.197680138592027      -0.143448669398601      -0.395817052119208     
  0.206780568121326      -0.568277004141446      -4.801249483092702E-002
  0.440690466479950       9.172385069999508E-004 -0.374344141519232     
  0.406893212224163      -0.643531403919799      -2.754133970714580E-002
 -0.187201421138033       0.355460267712333      -0.145813750243169     
  7.342182030253416E-002  5.574585638519453E-002  0.118594525531972     
  0.196983391997351       0.985127786361873      -0.123721417873141     
  0.642424736477968       0.502183810521919       0.171209179170891     
 -7.562792659184311E-002 -0.101175168577507      -0.103738607601831     
 -0.236053931272348       0.233116405990171       0.557245803994203     
 -0.251143457139933      -0.439647749758800       0.647444958496066     
 -9.820964959388372E-002 -5.190071067269064E-002  2.259780203609564E-002
  0.210954802756748      -0.292953020750461       1.602504648712405E-002
 -0.505222593632647      -0.563884705820824       0.172579449350109     
 -4.496124672243958E-002  3.236525085161111E-002 -0.698840282249469     
  0.181198055355390       0.189259731234151       0.167935568571914     
 -0.569634665787844       0.323252541034528      -8.731287888296120E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.26316340579952       -32.4753698661639       -15.9122727321325     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.38882609965772       -12.4955506040278      -0.224707995893999     
**************************************************
     Configuration num.    185
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.107750405983868E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04605762219592       0.257108457578939       5.210641926836253E-002
  3.559620697787154E-002   8.21970386231903       0.138153892906411     
 -2.692203422548616E-002 -2.942608511716744E-002   7.74167662862988     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.56393864864965        1.13239746389969        1.02629345822411     
   2.79228820904619       0.915423558739790       0.931526293174073     
   6.73869836457243        5.21957796954605        1.03924784807062     
   6.30783272416377       0.475315697001653        4.87822684670064     
   2.63593197985954        5.06233514895187       0.958996411176821     
   2.18329730919559       0.461833282976219        4.76562441022847     
   6.24127072525075        4.78188357112827        4.85653058874382     
   2.23980975996121        4.43780993567356        4.91870138359748     
  0.384855314120157        2.63880191943456        2.90004005003895     
   4.52441849200819        2.89714425475284        2.95157417755328     
  0.479108223778799        6.80246930403237        2.91915097160664     
   4.51262204919472        6.85106663156645        3.02884622596666     
  0.436019181392682        2.63871023797810        6.82731202321713     
   4.57603712730707        2.85051688122453        6.77991894794713     
  0.574938567911006        6.74749663203958        6.85387535510934     
   4.52413859593330        7.02590352091757        6.94579464763250     
  0.757684714650802        2.20573572112764        1.02412286400476     
  4.861078647249487E-002  0.493557839229792        3.19028112713424     
   6.61598768634249        3.30781256539110        2.52505553970017     
   4.03611792167549        3.09489681266938        1.03713468949925     
   4.75148050504843       0.956246258015106        2.56954542561605     
   2.24094635949881        2.39828512049101        3.29813022304276     
  6.627041222704694E-002   7.25570514350635       0.962716248419473     
  0.773042513370916        4.96085090042740        2.61824307224838     
   6.39227367651966        6.70778710873835        3.30317510001568     
   4.74591420171784        6.54973223622093        1.09042411730579     
   4.07227643661175        4.78794850465690        3.30690474675821     
   2.63697125849213        7.16684967109471        2.66898691172726     
  8.601164481669596E-002   3.09626483811063        4.83635774905066     
  0.218989502621866       0.342616413321609        6.31987087791540     
   6.56807024241086        3.09962407234384        7.22145132921696     
   4.99219544700461        2.60757810195168        4.84026257948815     
   4.79664906807162       0.902803717612703        6.99003894929404     
   2.36089133255606        2.45795039573730        6.38828755204559     
  0.977411462339566        6.47926288693568        4.88973607026223     
  0.742748882415984        4.87152194774926        7.19198211114237     
   6.41504656344731        6.70448833779837        6.51428315697700     
   4.26938545484490        7.32029795665164        5.02947826312024     
   4.19165942185660        4.69866806180513        6.50537093447211     
   2.67052198948563        7.13921064894083        7.26246784056881     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.000743361321     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.787915819250116      -0.108342575350962      -6.503032328199462E-002
 -0.555960400405879      -0.189706949944888       0.395792694052156     
  0.299653991027350      -0.186732249101539      -0.295357678214355     
  0.147334297354930       0.475368233740391      -0.178073084402647     
  0.475302218483537       9.751495252581932E-002  0.783781855044450     
  0.170459448489663       1.563260175999818E-002  3.215721353335064E-002
 -5.345600021129381E-002  0.194895885720220       0.510605339319724     
  0.262335671117569       0.263996524676327      -0.577837936535686     
  0.618987436039523       0.154231021089838       0.330596328136746     
 -0.588448498158147      -0.495074156493391      -0.171462164695621     
  0.238385537576089       0.712449217216780       0.319135340768100     
  -1.07360803741263       0.709932903317632       0.194322648217366     
  2.983191277418525E-002 -0.179063203535200      -0.327426291524745     
 -0.830149144025473      -0.235434902998619      -2.175379969165378E-003
 -0.759976862472242       0.765473755346275      -0.414870101876159     
  0.320007552120359      -0.917995726389777      -0.693212462348896     
 -0.102952852842879       0.225942120053263      -0.776756638983609     
  0.152651853656655      -0.300723097158968       7.311016588735995E-002
 -0.367365105228187       9.712785593809076E-002  0.121991284840830     
  0.217429619731599      -8.758756190663673E-002 -0.272702521164171     
  7.244371777483122E-002  0.101518650543218       0.153543269031089     
  0.355825067630755      -2.848107899425982E-002 -2.043645478107183E-002
  0.157990764668907       -1.15919514205148       0.683942155166020     
 -0.132468634665388      -0.387651934637837      -0.553072404175519     
  0.221389861685304      -0.504165240528386       3.853627818187645E-002
  0.488508758226617       2.780067150112237E-003 -0.181541213222077     
  0.564621515231913      -0.520068135306736      -3.298434829216022E-002
 -0.143558156118541       0.475104354594575      -9.380669924300961E-002
  0.132441107700355      -5.807272866119764E-002  0.314254197672643     
  2.017505762064296E-003   1.08727320949516      -0.193728674394081     
  0.488031568010654       0.426167186518025       6.643774542587011E-002
 -8.545482185454108E-002  0.125252427700580      -0.151838118223120     
 -3.489724406406917E-002  0.210332604026060       0.741774520732553     
 -0.364374669221498      -0.336007009306734       0.456744379257075     
 -0.287221180485038       6.689719105198075E-002  0.170060150916094     
  4.051901089341085E-002 -0.393513916061074       8.975241232237224E-002
 -0.199820526029051      -0.515596183965472       0.304072754231080     
 -0.169044907568468       5.942616536683192E-002 -0.806903745687925     
  0.143601336762202       5.352391440516401E-002  3.503880699649810E-002
 -0.628034016840995       0.273990491767351      -5.588391960433574E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.775883686099395       -29.2100168907978       -16.7066945711763     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.55204665790534       -12.9363401951563       -1.21706181065811     
**************************************************
     Configuration num.    186
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.110089044596314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04420644089459       0.255154519233554       5.345075394410706E-002
  3.558578398136554E-002   8.21491098874262       0.135087666226048     
 -2.694196033282067E-002 -2.944786457578027E-002   7.74740656263556     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.54094284668007        1.15463002996511        1.03095395362133     
   2.80472723579450       0.928028662301382       0.936728649357670     
   6.72268378776378        5.20744653396410        1.00926465860996     
   6.26426625577985       0.489926472681396        4.87805023718964     
   2.62043403511455        5.08103536565559       0.991569301277675     
   2.18493196869381       0.443903423940959        4.76822292000660     
   6.25080843870241        4.76439076011212        4.88457518254045     
   2.24256543381660        4.46268441340171        4.94036581338349     
  0.373105222467921        2.62657178812785        2.89960879130281     
   4.51917042252372        2.87945791196520        2.93220027862213     
  0.465356856449257        6.84397322083444        2.93858276097434     
   4.49600379710384        6.87054874585302        3.02478511855769     
  0.428000285471203        2.60431181165982        6.81199177258450     
   4.55388595244261        2.79742821638114        6.74853875795924     
  0.533687442789018        6.76896298539417        6.87101016343297     
   4.53417085090012        6.97227726324792        6.95247283604082     
  0.773648403956228        2.18087880835239       0.929829761985438     
  8.918368995659541E-002  0.535741217582920        3.20199791112216     
   6.62315459121696        3.34265001527754        2.50225360970947     
   4.04017802454824        3.11336234830517        1.04332711945671     
   4.75254590669773       0.967194253997645        2.48482147586574     
   2.28130077297038        2.41823777602571        3.33487733581691     
   8.05241296819347        7.41418684664015        1.13995595532482     
  0.701620935745894        4.98023285935541        2.60883020097132     
   6.40347119116750        6.64983399947566        3.27700418334919     
   4.77267793832407        6.52450983156550        1.04316879136968     
   4.07521945884463        4.68784620139070        3.33426026833468     
   2.62443529349753        7.11882104686640        2.61738264235598     
  8.659746340809880E-002   3.14451743375486        4.83624632876387     
  0.255626045223495       0.410498448126892        6.31482190474003     
   6.62918327504731        3.15186616230169        7.25874611840076     
   5.01707147207252        2.51267774401831        4.79345423320029     
   4.72473340976954       0.902207679693738        6.97306759179239     
   2.32552681674297        2.39112821603405        6.51858330074875     
   1.04553396033184        6.48800103057602        4.88910594835355     
  0.811084074434228        4.87815218512139        7.14326289594832     
   6.37618309557086        6.61072097147809        6.49763990556181     
   4.29691673784599        7.30381239679602        4.96131381991548     
   4.28117822182785        4.69622796565874        6.54114219627048     
   2.62791145527362        7.16961812463478        7.22032225404053     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.973264735010     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.22311526988442      -0.110985077010397      -0.278067484692363     
 -0.889448777224567      -0.128647501265821      -4.209861078422354E-002
  0.548202832794423      -0.274100919528610       8.663837439702879E-002
  0.602402700113767       8.634532719717326E-002 -0.321889928410278     
  0.289148096718400      -9.137420780827167E-002  0.618374138581828     
  0.291034832963458       0.264504520623974       0.325589350608154     
 -0.225957477231066       0.231120611181143      -3.022813115046773E-002
  0.207009431530238      -6.352833229353420E-002 -0.432182743390941     
   1.11462831618952       0.496241069478561       0.118655757013396     
 -0.610383050282744      -0.395892824274200      -0.192434447762250     
  0.196295465585801      -0.386628454392525       0.325040746082854     
 -0.242401078808632      -6.925923113480515E-003 -0.231054902098038     
  0.384011878344608      -2.060962528654648E-002 -0.230218189309261     
 -0.652055612026134       0.674676459670299       0.261269537666297     
 -9.791807174385761E-002  0.447347285308771      -0.382795032768683     
 -0.679562629563224      -0.630690414982012       -1.21528494650737     
 -0.361257584600356       0.224481677607771       0.512459388977653     
 -0.213126002623940      -0.293769329225377       0.165641938072411     
 -0.365448885994842      -0.536265877308762       0.294329635688222     
  0.239900487518885      -0.143080646962876      -0.325814838889303     
  0.125649281022080      -0.213191368847433       0.538704858213740     
 -0.221579070050608      -0.109140435533048      -0.240380497926920     
  3.412563307294583E-002 -0.212302916863127      -0.933351027129672     
  0.389456151126858      -0.457871308595458      -0.379020324300555     
 -0.342214646219288       3.514375218934482E-002  0.402368151131416     
 -4.781941741502618E-002  0.260256383227535       0.439620234045165     
  0.419989896204461       0.402246053355882      -1.962518891396003E-002
 -9.389262200646386E-003  0.553712946072690       9.507309803936473E-002
  0.408730066014689      -0.395705825916962       0.377827726448252     
 -0.705375946264332       0.181886214125201       4.987135798741109E-002
 -0.392751261943549      -9.871708569279615E-002 -0.265158492996616     
 -0.222037292560967       0.421463794191863       0.271760618795479     
  0.558006479256075      -0.255652207530043       0.702902254660845     
  0.190257101507316       6.602780045241123E-002 -0.532512813378185     
 -0.704362600226924       0.379985329099798       0.108115403931525     
 -0.199065578571719       1.191748924229892E-002  0.200823549140221     
  0.536483302672172       0.269147377752937       0.424945545190497     
 -0.327452276759239       0.102480467433440      -0.120550606351961     
 -0.336401345250689      -0.291335524798225      -0.324302804285592     
  9.542322495846856E-002 -4.631052030448846E-004  0.173290318565070     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.19288073997861       -22.5626534873441       -14.8945554786163     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.87545031992959       -13.7655715070107       -5.53520934598203     
**************************************************
     Configuration num.    187
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.110089044596314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07598808691601       0.302078502855231      -5.812831736242533E-003
  3.516341814646066E-002   8.06863379978160       7.163235651583935E-002
 -2.699069616974425E-002 -2.950113338963601E-002   7.76142099703606     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.43963964374427        1.03188224009411        1.10411105863685     
   2.45786651118906       0.898984585445026       0.911074204254724     
   6.49453032585234        5.02221088842922        1.07862687859776     
   6.04323364132810       0.504455825327922        4.91446334421168     
   2.41496127649476        4.89290968198100        1.16853973028742     
   1.88893806128512       0.592111715731891        4.78512623598708     
   5.93872700729329        4.68784315827635        4.89635630569582     
   2.05066067945237        4.49035780348389        5.02343713913651     
  0.165738861373014        2.64028063209297        2.98017313196352     
   4.23965344726135        2.81305537919928        2.89905532916883     
  0.163777486761437        6.65009910604757        2.99003001862084     
   4.16930842886098        6.86019029910548        2.99237980752356     
  0.154044636973753        2.65487194745064        6.80905758181875     
   4.21455661597964        2.75258535358529        6.84131925142572     
  0.152236088008761        6.58340489646384        6.91147416304335     
   4.07992079072708        6.80695497950518        6.87386523089291     
  0.393662961594714        2.26227205067319        1.15757386474672     
   7.79767448113449       0.724079588567941        3.27653132874125     
   6.33362187985519        3.20558931370124        2.69593069555413     
   3.86021098796843        3.05969570597874       0.936066320180383     
   4.49094255918170       0.921350587326977        2.56379344976333     
   2.13497357341058        2.50683991612050        3.26122975976517     
   7.83782702593713        7.19661313210531        1.04133709833205     
  0.453222776949409        4.86094431440892        2.59671781468029     
   5.98322468463619        6.54884063935398        3.28777762027694     
   4.46566007048092        6.39516685231769        1.08985045251224     
   3.91425273231919        4.70449739882954        3.33921108548458     
   2.25236705262972        7.01631359186411        2.55059325455731     
   8.01184764794175        3.39631753364656        4.82660309237743     
   7.84818865218000       0.777433792742930        6.53274644682440     
   6.34439235759511        3.21358729799161        7.31198118830510     
   4.59514775272000        2.49385204307276        4.91774476055819     
   4.40961297233186       0.894315582600770        7.17415930943028     
   2.04828698614229        2.30414783285157        6.48272641707443     
  0.584152984071363        6.40799917449728        4.94127519152100     
  0.384850666762604        4.68442156026172        7.18446067328578     
   5.96015201081119        6.57947386200076        6.44676388211924     
   3.82221262412075        7.18833227860146        4.92390951996343     
   3.78702069821232        4.57696959691081        6.48581003523450     
   2.33551477056599        6.95425909918317        7.16507249968272     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.921146913490     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.352916536640243       0.604499140432951      -0.736133427530286     
 -0.143092025066870      -0.315862586752430       0.290342875106863     
 -0.316202605422205       0.266224818161513      -6.811319516172344E-002
 -0.593970253588929       9.624989359954422E-002  0.190976399322876     
 -0.434604612219631       0.730579182045788      -0.436136035932466     
  8.654723933779544E-002 -0.632729210588083       0.334756079190258     
 -7.297354570305269E-002  2.181343790265976E-003  0.129982232084394     
 -0.333432116874891       0.144711648820172      -0.953163035759025     
  0.165058833039730       0.541747783826376       0.266371704396846     
 -4.467908845386825E-002 -0.181118567780689       0.895124951022247     
  0.206427614779052       9.697323868451882E-002  0.134582748766694     
 -0.650202686213770      -0.345195550680719      -0.345639560672115     
 -0.636583488672683      -0.571463037528520       0.781995564507620     
  0.202411820208556      -0.116727311078274      -0.558302836285152     
  1.619420984900063E-002  0.759045743279579      -0.573581501623364     
   2.28226016601815      -0.413579375038161      -0.283370524264369     
  0.542160194438093      -0.352228634273611       -1.24180408754844     
  0.332054520961212       0.456348015363278       4.374594296770959E-002
 -0.174723024376780      -4.897595971626735E-002 -8.644209182485288E-002
 -0.182214307086449      -5.235739154477949E-002  0.697551067022391     
 -0.108296203670346      -0.140722669562026       9.351048433101307E-002
 -0.500219235546566      -0.421880606657454      -4.925073734949703E-002
 -9.356425620235967E-002 -2.062655956653088E-002 -0.123937210561989     
  0.102992525491719      -0.907625127670989       0.178853317063475     
   1.16111316606673       0.156576638125079       0.459400821383704     
 -0.118382456547952       7.418071348311349E-002 -0.502112347030727     
 -0.214567315667082      -0.413543325964771      -0.305876253743836     
  0.351908205699888       0.640000943929283       0.350364304875076     
 -0.116239274929497      -0.290150039769225       0.645250760378369     
  0.256481323262834      -4.690893002682839E-002 -3.781293609481812E-002
 -2.703752469897880E-002 -0.487049661665558       -1.04149789564838     
  0.258638606895403      -4.355940544503034E-002  8.751423837291553E-002
  0.462667088847806      -0.483521211199374       0.160049515425697     
 -0.403458642363250       0.164034488853211       0.242424091672659     
 -0.270723959549136       0.136974999568695       0.203039514566476     
  0.553473920055976       0.310974947259258       0.139964478287760     
  0.610309879145453      -0.224777279982039       0.234082927908289     
 -9.934022728640958E-002  0.318707448473014      -0.317419942411923     
  0.586337077606565       0.569147761225546       0.433319083197091     
  -2.19020300973350       0.446746551178257       0.642779516437953     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.69028446540749        1.65898955744127        1.69354894699727     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.92787544985841       -4.28195059795618        6.14480766394431     
**************************************************
     Configuration num.    188
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.110089044596314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07425143891519       0.305870404567370      -3.773277451988966E-003
  3.518746759039126E-002   8.06701463886883       6.263010777842323E-002
 -2.699497314071076E-002 -2.950580816683515E-002   7.76265087906869     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.44109831850296        1.02783945645491        1.10663152882339     
   2.45215761361222       0.907723371380973       0.906480847583145     
   6.49280284149156        5.03156845096040        1.07138383327875     
   6.03868442633108       0.496345205327842        4.92235080203119     
   2.41631462695791        4.89374952468798        1.15854218658236     
   1.88621163466717       0.589524536979157        4.79829378016337     
   5.93952822999169        4.68589296588769        4.89942533422735     
   2.03570269868216        4.48485629744478        5.01468252162926     
  0.163037404970823        2.64758756937831        2.97982540583085     
   4.23800796804494        2.81863070866102        2.90729141767680     
  0.162182967309036        6.63540560255732        2.98796151206748     
   4.15452497363377        6.87059539075230        2.99646832656520     
  0.140901832343789        2.65380175322416        6.80174015511632     
   4.21233995628695        2.76929357633366        6.82709735268950     
  0.163452641463259        6.58714189523148        6.91239005766493     
   4.07328331098199        6.79736049431618        6.86628151771453     
  0.385433090302290        2.27562896272211        1.13286081720611     
   7.78658409410723       0.737239545770257        3.26624251343209     
   6.32755890185577        3.21788809254870        2.68025085028698     
   3.84586626534600        3.04156321363016       0.944521155802195     
   4.49066199448351       0.919896603543669        2.58401482904045     
   2.13214709612783        2.51250962250733        3.25668592803675     
   7.84138362458877        7.19336462195017        1.04127088909410     
  0.463763173807635        4.86558356978406        2.61422757154833     
   5.98830302477187        6.57623973441511        3.29541109626330     
   4.46208375074965        6.37399050282003        1.08049337749724     
   3.92227475499432        4.70936490691397        3.34273213033951     
   2.23633794628392        7.00772201494672        2.52640092307753     
   7.99360415822724        3.41310892895326        4.82582704751929     
   7.86103950870141       0.760100501896006        6.54262895853366     
   6.33492072881090        3.22468909942107        7.31660384801961     
   4.57745159348901        2.53278113780004        4.90962674402577     
   4.42200318830332       0.909690442664208        7.18927866963100     
   2.05428737427656        2.30460735896720        6.48397874831686     
  0.583765292043890        6.39171649029026        4.91709460639296     
  0.368204502807259        4.69476121029720        7.18234460633152     
   5.96170115443457        6.58260296299052        6.42904312868703     
   3.80155567483385        7.18848140944878        4.91611699700470     
   3.80038227166928        4.58389591294020        6.49119649715362     
   2.34265863726350        6.96325410980596        7.16409279253328     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.899539513259     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.446456010154882       0.669509055078935      -0.626907847420991     
 -0.103811286685420      -0.262155877083656       0.370508725966501     
 -0.334534129115142       0.227207424297235       2.438004756391500E-002
 -0.580121605648717       0.153828510299889       7.693141334936202E-002
 -0.413373198619028       0.651544019153120      -0.345487715889185     
  2.180658372635011E-005 -0.584635690728908       0.162652850439703     
 -0.147585062857065       0.171114147029834       1.638285162147975E-002
 -0.102788044072566       0.149910961429373      -0.919697551588193     
  0.103855434374261       0.417264778126542      -4.960240434203634E-002
 -4.543102485862363E-002 -0.198391567378117       0.766229746456737     
  0.116900388063724       0.580407523551812       0.123432355891145     
 -0.426477849476738      -0.493937927249369      -0.553564493761043     
 -0.495690047570752      -0.513485626392223       0.912641664659711     
  0.182342872739751      -0.364502345096761      -0.131062004791782     
 -5.905055423413768E-002  0.632737785635166      -0.629540883172855     
   2.58585429444275      -0.389514194134750      -0.299798147783304     
  0.571264071748087      -0.331740114961978       -1.00712215565786     
  0.394468007421358       0.335471631229745       0.180431250326751     
 -9.248447283287332E-002 -7.233101224300138E-002  5.782622739988732E-003
 -0.166134568434233       7.917209827296492E-002  0.535904831566589     
 -0.123182856199004      -0.109184874114087       6.493306319335219E-002
 -0.589633603907137      -0.445722206813048       2.381755773348055E-002
 -0.115489232904261      -3.362172921840915E-002 -0.161866795325851     
  0.101806583748487       -1.19796633741882       4.082781373122066E-002
  0.929746520237944       0.106392987837663       0.412525340129877     
 -0.133791834950388       0.188533990784308      -0.436277065416116     
 -0.312148644076957      -0.356393685485842      -0.339000815355236     
  0.509408975595208       0.695709634951888       0.433397512011214     
  8.288401035041495E-003 -0.422226100414148       0.735040068639928     
  0.208147681397464       0.117225815184617      -0.125758597967568     
 -2.983615535361268E-002 -0.562831332346808       -1.17621851532978     
  0.367096005400608      -0.307221248310371       0.132290981600038     
  0.430469517491426      -0.536812177017682      -2.577569237574496E-002
 -0.540932970658755       0.210591204650084       0.172040904558074     
 -0.243788350501844       0.261792588163938       0.458575931888145     
  0.662633487386564       0.244355562853648       9.859730796598075E-002
  0.502852394884231      -0.177412173497957       0.302021942353124     
 -6.117244802693899E-002  0.334732225881640      -0.182306922959105     
  0.347276659535318       0.704536599005487       0.346582434143660     
  -2.44217846860032       0.423936425849932       0.610863141799419     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.99827796354245        5.81518563741605      -0.381831885356898     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.28425095185777       -2.63105309865400        4.88650981443359     
**************************************************
     Configuration num.    189
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.110089044596314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01905007209186       0.496643897079640       2.869215914177314E-002
  3.600328759617852E-002   8.15589682216250      -6.038457708797016E-002
 -2.693661734433414E-002 -2.944202462754744E-002   7.74587013728816     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.25569037410295        1.46709454534500        1.01818811479836     
   2.37402129209529       0.903757226716247        1.22000703980618     
   6.45532603083810        5.31193922957166        1.07812678235686     
   5.89374926023040       0.822633796005110        4.91662010000998     
   2.34156361098863        5.19053640781292       0.912811482390447     
   1.83139395957648       0.423212532822588        4.92753633289978     
   5.79941418824935        4.83392768913903        4.94052687134496     
   1.99390742278314        4.51586061956478        4.83306233659724     
  9.660585884276084E-002   2.62276759244545        3.03461419464229     
   4.05164539185159        2.97164974704906        2.97928145186470     
  6.917178881852058E-002   6.71311179438286        2.93623984367566     
   4.13451902004507        6.96393895410239        2.94840787435378     
  6.339521687011651E-002   2.63095369456059        6.76652460869593     
   3.99032871287823        2.92395754532896        6.87335655068473     
  2.350207339656460E-002   6.71481192251827        6.76396868579218     
   4.14707452494065        6.99698821934548        6.81908845567126     
  0.334900800450222        2.17904234459784        1.06360897701204     
   7.86986464081216       0.905912357563052        3.40532004589785     
   6.24085367354826        3.33332712514416        2.64353760008122     
   3.68221934526942        3.19247026534045        1.08112184814871     
   4.47621401632817        1.10713649599073        2.62715797561347     
   1.97272669195294        2.38630333099956        3.37563214810799     
   7.55690881617823        7.47671534702591       0.978639038527450     
  0.369398691905674        4.81124274836957        2.67637489094381     
   5.99449646034792        6.80881283455970        3.42511118505067     
   4.37038007731688        6.75965088030344        1.00290641471483     
   3.79084391000586        4.89422532848063        3.21742698764478     
   2.17733994867399        7.08889536695385        2.63118399488166     
   7.82476091010679        3.51536405635529        4.93913359818921     
   7.82666781427713       0.978640517625163        6.41513193557114     
   6.16878835686340        3.39337636655421        7.16901566274156     
   4.47550037744458        2.74748761009452        4.88961038425066     
   4.34361478272537        1.08093221630370        7.08483721767962     
   1.96452888248281        2.61966420650726        6.66491320858659     
  0.557889724372444        6.47554695117855        4.93986470705596     
  0.442122650237027        4.86524285883909        7.20454559294005     
   5.99592085137677        6.73116584313390        6.43263179792286     
   3.90518859169972        7.44129761594314        4.89327659329062     
   3.69253799821640        4.82529006188870        6.49024876867145     
   2.18232607505830        7.25972758789018        7.15110837221897     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.916348220075     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.702578734244100E-002 -0.911938608601170      -3.306083305819785E-002
 -0.140347469721172       0.311326734605080       -1.21169997524702     
 -0.120664990044769      -3.478623809770160E-002 -0.249172125809851     
  9.791584596944017E-002 -0.578254814189158      -9.763335724419622E-002
 -0.522744661377129      -0.197620079009969       0.277462145255298     
 -0.404980458882126       0.590923066297207       0.812609024109566     
  0.402680093383651       0.455819486161023      -0.128314679371011     
  -1.06338147774221       7.901943051356769E-002  0.383915594956363     
 -9.649030277912167E-002 -2.739143784839084E-002 -0.839897820912740     
  0.500017289835592      -0.226636643654516      -0.375391390281440     
  5.167204050450651E-002 -0.118751074307379       0.325813137716259     
  6.987565167336818E-002  0.267204765458270       0.504731266710671     
  0.535661208836338       9.584910854513942E-002   1.29225164773799     
  0.141793347976751      -5.780184047442969E-002 -0.283062688878914     
  0.338380717993787       0.289585733762972       0.515740976941678     
 -0.706780781479325       0.579402980126546      -0.155603952711351     
  4.737496721131120E-002  0.198149746999031       9.187962787239957E-002
 -0.448765188468817       0.471266703688002      -0.346077640347211     
 -5.423941677497948E-002  0.383372259941466       0.268076970437240     
  0.105324562595310      -7.587752705565752E-002 -4.813460038040584E-002
 -0.348487966778754      -0.279218327360726       0.338177437491586     
  0.198928890137951       5.769803739459807E-002 -8.132661880318515E-002
  0.305628595961184       0.216859474715401       0.283336086080690     
  0.180993071850343       0.155596295759507      -0.444553770494975     
  0.203814398950882      -0.237112517039394      -0.724091381646224     
  0.341216803571711      -0.441334012250006       0.128574939397602     
  5.454351838852942E-002 -0.538467779070222       0.319485607650263     
  0.433651952559556       0.527218072142999       3.642053374492905E-002
 -4.734186179896158E-002  0.223425424658587      -0.313125482889670     
 -0.633275374188646      -1.970081907065821E-002  0.513975131660866     
  4.258313512198615E-002  0.130846958016629      -9.051101000837123E-003
 -0.298729779523524       0.187948108684375       5.220086415726660E-002
  0.339522615280000      -0.239314835794277       0.447989262125024     
  4.580755998538908E-003 -0.614830976167927      -0.887212766087613     
  0.172650138798205      -0.448937183701417      -0.711748615772690     
 -0.444437980934639       5.749509749880399E-003 -0.132935307006029     
  3.780473735229595E-002 -3.125749954749916E-002  0.365344419112068     
 -0.181610322893933      -0.340484994036588      -0.343290278734214     
  0.314644660539417       0.194749447344115       0.256349695969315     
  0.580152391200939      -4.079676583327275E-002  0.168312786633777     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.4898177919976       -7.77152226140520       -2.46874686223332     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.2291668847978        9.15556895879107      -0.535700183380169     
**************************************************
     Configuration num.    190
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.110089044596314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01839554035901       0.504658828685276       2.826231755924068E-002
  3.596053721340019E-002   8.15576160291835      -4.820353292413311E-002
 -2.692703004793149E-002 -2.943154560512985E-002   7.74311322271416     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.25462032444446        1.47527584613757        1.01570831260144     
   2.36977608344529       0.903506531161388        1.22267751126556     
   6.46179460656576        5.31987087509744        1.08984160745825     
   5.88953295942791       0.835043376996979        4.90695328509532     
   2.34014610277558        5.18927252447061       0.922214862059908     
   1.83503866514836       0.431921192120985        4.92542965406243     
   5.80027354897780        4.84457804144683        4.95089079241843     
   1.99258938645329        4.51820077654328        4.84239428106750     
  9.182895616731357E-002   2.63179714637647        3.02999304490411     
   4.04847293201664        2.97021870973064        2.98282476909034     
  5.297108409547605E-002   6.71447180539697        2.94900854990966     
   4.14029546516325        6.97543132024842        2.96175567981534     
  5.548847662818935E-002   2.62926819192903        6.75161956614647     
   3.97764146611844        2.92359544216343        6.87875590416264     
  1.653678964522097E-002   6.71169236484397        6.78133812533384     
   4.14119671658641        7.00193377902647        6.82804021738091     
  0.363621110375371        2.17160977730279        1.07188094029241     
   7.85196888502731       0.925229237651854        3.41725050845435     
   6.25724942286173        3.32221601756105        2.67293035933284     
   3.65236244225794        3.20328761191022        1.05951874626585     
   4.47738445172205        1.08915305367358        2.62685597358531     
   1.96656857290445        2.42349931754392        3.38529496477336     
   7.52834766670752        7.47609612223752       0.984424540847035     
  0.374642605815518        4.80636650308204        2.67118042189363     
   5.99045654645582        6.80419299170550        3.43241502569185     
   4.37201590299727        6.77189266594578        1.01562432892171     
   3.78475644592270        4.90952180029955        3.22256296159090     
   2.14930146721572        7.10005688504774        2.63366779017356     
   7.82895565981668        3.52550095474613        4.93088683862380     
   7.81632027845414        1.00103715899018        6.41301337785216     
   6.19775877679192        3.40622587530683        7.18152886654521     
   4.49678018865251        2.73534737446860        4.91554432529930     
   4.33833403735985        1.08487742281600        7.07845142581713     
   1.93707279461090        2.64911640216949        6.65697159697194     
  0.556024479762951        6.48966802021440        4.96633904672508     
  0.424864507202466        4.83563514216181        7.20784835898954     
   6.01890603586578        6.71800161657399        6.42681894243318     
   3.89721309868791        7.44734693033248        4.90439131841392     
   3.70922739028581        4.82723156226430        6.51068364349278     
   2.21868236553149        7.28451012930845        7.12887672253142     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.800565861813     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.143240265776711      -0.850745613720172      -8.810601432760153E-002
 -0.107066068966510       0.305672456606447       -1.24298925018417     
 -0.225608098027154      -0.133941137167001      -0.371815526981470     
  0.214837304877634      -0.663614287963565       4.813008241093262E-002
 -0.574418546113697      -0.138563719416144       0.239748514988934     
 -0.556387942930735       0.591456405607600       0.830064225995670     
  0.410948621396464       0.356132508785497      -5.513087296179797E-002
  -1.10690620688733       0.132027934280069       0.425678544280934     
  0.183681455162359      -0.114557678369938      -0.701103983424865     
  0.460919446934717      -0.141466585839963      -0.340589573528481     
  0.200611493001552      -3.384309419338413E-002  0.403558727812223     
 -0.181318653032220       0.224403638951821       0.384048158505600     
  0.617964167838333       0.134595432454338        1.44988801281889     
  0.229182748765292      -1.200471581827318E-002 -0.416977860929376     
  0.274577039703552       0.283828062496872       0.360533886274218     
 -0.253209089970446       0.539193156649904      -0.239322711880498     
 -0.200960886102605       0.179066778718777       0.162966831798554     
 -0.365236592765877       0.286798370007723      -0.480263334213009     
 -0.434453729089574       0.428837220542039       1.277924469661278E-002
  0.305231067760069      -0.229940005852080       0.376987376405055     
 -0.435472378534441      -1.449395047359889E-002  0.355695336939272     
  0.386774794544327      -0.101794852885198      -0.103748199889019     
  0.435000025735773       0.310047712523550       0.296795357243268     
  0.115503712653136       0.296168482469441      -0.358496506877505     
  0.287593789839494      -0.193060618857577      -0.729938175075453     
  0.295630388861026      -0.469456163559570       0.180062582187062     
  0.131156463989512      -0.739013766573483       0.273875521099361     
  0.623784103266101       0.485591522866514       7.378689989207204E-002
 -0.134672170987708       0.298666263017515      -0.361148958018127     
 -0.541019593616122      -0.123574265821527       0.610265778255958     
 -0.246112179187918       8.345014250729615E-002  3.951603155409504E-002
 -0.516114628539599       0.398308275341927      -0.203626411273720     
  0.366498203253269      -0.252189727335212       0.559731296668996     
  0.333310830254527      -0.744038717357080      -0.975024183757962     
  0.220545009738024      -0.538764030385634      -0.853609498606466     
 -0.314440099788481       0.356808653824399      -4.522808966366122E-002
 -0.376046998177369       9.539007908584969E-002  0.469441876643372     
 -6.675096829052202E-002 -0.393363225323639      -0.475500834968626     
  0.191716107725427       0.224490728466342       0.132456143760570     
  0.210761339042145      -0.139282834851254       0.356677991690222     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.6214352473211       -7.88420449777214      -0.817120616180732     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.4187977961067        7.16581627795962       1.007143970020678E-003
**************************************************
     Configuration num.    191
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.129999718119987E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01862035527807       0.510558610603911       2.740882829862339E-002
  3.591527387206787E-002   8.15513591922950      -3.591834541744310E-002
 -2.691837526060991E-002 -2.942208582559546E-002   7.74062445963749     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.25415803571691        1.47991751983702        1.01259228217072     
   2.36631114204617       0.902998043668039        1.22386935991866     
   6.46908258443359        5.32460526503743        1.10061503372485     
   5.88612725666205       0.843951161508626        4.89686280784436     
   2.33749678893701        5.18645514930192       0.932189271444044     
   1.83793733298177       0.441383931327943        4.92469515420188     
   5.80235178987267        4.85451812359282        4.96078716609173     
   1.98921096824387        4.52033175025171        4.85159512045000     
  8.746026327574796E-002   2.64032724701077        3.02352116448534     
   4.04842671716053        2.96647815865088        2.98483860397167     
  3.752470828327756E-002   6.71523044557487        2.96462444456855     
   4.14599035558719        6.98668074651825        2.97731658234540     
  4.968908540573016E-002   2.62764740438184        6.74449698425689     
   3.96603259226252        2.92223787408860        6.88249746140167     
  1.026419864806956E-002   6.70965237575094        6.79995764802512     
   4.13515804830031        7.00856340013041        6.83604468124726     
  0.389117932556305        2.16472517867335        1.07628299309677     
   7.83080691858939       0.943458034043561        3.42001826584813     
   6.27057699012774        3.31700957074784        2.70179508453872     
   3.62706190225042        3.20751956463430        1.03945462483463     
   4.47284528486577        1.07042660114479        2.63007265320683     
   1.96561622479010        2.45549725366978        3.39536845243745     
   7.50971539570539        7.47758059624573       0.993021796570156     
  0.382613325954102        4.80635347141405        2.65995681466413     
   5.99694959028643        6.79446930290465        3.42784901180495     
   4.37984420871872        6.77302394513517        1.02868524096900     
   3.78098525883749        4.91334369922916        3.23211363382972     
   2.13063742543303        7.11806356954146        2.63633092001119     
   7.83362771737249        3.53309458888624        4.91996438347198     
   7.79723507664527        1.01817056329551        6.41993877430820     
   6.22425910587867        3.41942166262257        7.19660944540936     
   4.50919378492094        2.72921436604800        4.93983239369107     
   4.34025063283293        1.08398992102029        7.08301034153175     
   1.91690093400972        2.66794824154500        6.63536639205506     
  0.555559633939276        6.49588639474713        4.98030619311291     
  0.400988795731892        4.81182068025002        7.21188705966915     
   6.03955843521098        6.70396615742411        6.42918600639480     
   3.88919474717771        7.44618701296800        4.90871299132955     
   3.72983642618968        4.82919418236582        6.53520350603185     
   2.25753832481657        7.30592498067595        7.11203769693521     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.707421017076     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.219764955899657      -0.820118910808932      -0.104599151064766     
 -5.167023876185566E-002  0.293922080384151       -1.24842589561627     
 -0.360839759325274      -0.186413369225948      -0.468538565827125     
  0.293243443317312      -0.702865244278551       0.172931723392721     
 -0.566658475018525      -8.455087960233743E-002  0.234897005533885     
 -0.703861236031564       0.592472132437340       0.779564074851602     
  0.413154877205139       0.236538345914303       1.085964828214470E-002
  -1.07903031345241       0.157989077681261       0.439640939189506     
  0.512212627200836      -0.188067580271476      -0.531946507325418     
  0.386405985997020      -5.572357315354370E-002 -0.272823993516349     
  0.341362533178578       5.035237703723012E-002  0.387209678808412     
 -0.318143232174460       0.121270835919870       0.160145110421412     
  0.677006200039406       0.187115089389342        1.43057451131525     
  0.331861733547802       8.729410128205693E-003 -0.523683986236719     
  0.201236238873682       0.252908956985325       0.169236753720275     
  0.259812433179186       0.433124722246920      -0.258418733908098     
 -0.409747288477491       0.200256599428755       0.213132541584944     
 -0.256463455086682       0.122868066655563      -0.519596149999927     
 -0.803275682629984       0.422224001690992      -0.235111181589730     
  0.434003281169868      -0.334337730055328       0.711514117524819     
 -0.445006028620892       0.193833373123321       0.360787955780304     
  0.484640875003055      -0.246790663909753      -0.154130818373518     
  0.551844059421188       0.391931986163095       0.289186209268081     
  9.261264965029674E-002  0.366995919227579      -0.253037912234836     
  0.250979992624306      -0.126993245212231      -0.637817264971711     
  0.194364055079682      -0.463705153442658       0.230503541712520     
  0.174124995154536      -0.783386377451256       0.199770174879703     
  0.725729359504230       0.401897724239357       0.115005449025279     
 -0.214596753181673       0.349344487775564      -0.289302626667228     
 -0.396866320648015      -0.218062392560400       0.618767029895975     
 -0.512483231595439       8.685711881895023E-003  6.672305720080038E-002
 -0.627712669621732       0.499509947711604      -0.369992202005770     
  0.367947139672447      -0.233618049422264       0.571073026971341     
  0.584004654529954      -0.844334368811739      -0.973360833351253     
  0.230373527897803      -0.509562607013674      -0.813507435794199     
 -0.111531636964698       0.609357985018958       2.007519419817065E-002
 -0.715076310741515       0.232697328896634       0.487364446931296     
  5.938210303146370E-002 -0.399643116087830      -0.507441085679029     
  2.867272815206127E-002  0.247457860996689      -2.296553845491829E-004
 -0.247609879727437      -0.198053254944242       0.498973712946241     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.1588740157194       -8.05800490015423       0.729690059895865     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.5221918790131        5.24628701578232       0.507844175828694     
**************************************************
     Configuration num.    192
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.129999718119987E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01894143659835       0.514151487496313       2.759985702777508E-002
  3.586871957620028E-002   8.15416978393792      -2.369187363404010E-002
 -2.691060106729896E-002 -2.941358854518367E-002   7.73838891940469     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.25343492376523        1.48079864401537        1.01006850509069     
   2.36271534242840       0.902008312637188        1.22349156671518     
   6.47505590691172        5.32697052805524        1.11118156148132     
   5.88317179648009       0.849540175280924        4.88853919149402     
   2.33391496477023        5.18232585732732       0.943133150771553     
   1.84029304101781       0.451124115848219        4.92482609977783     
   5.80543956736819        4.86325048498058        4.97120821026091     
   1.98429681948166        4.52232334290753        4.86235057788169     
  8.495944886059045E-002   2.64872684683868        3.01644834307131     
   4.04921028654926        2.96169512454518        2.98572478794628     
  2.454110123608081E-002   6.71509231641812        2.98287348234065     
   4.14950211768264        6.99676629967097        2.99385672964508     
  4.629333263463534E-002   2.62689624953200        6.74464525240916     
   3.95614428115300        2.91960354880952        6.88474456276895     
   8.02429771834553        7.22208644878009        6.84655284611120     
   4.13091568053330        7.01627225108349        6.84315044504755     
  0.410100921290871        2.15941323334237        1.08053741391872     
   7.80570301124314       0.958144418015237        3.41556044625256     
   6.27376496101848        3.31577962335942        2.72766029474243     
   3.60642630497442        3.20316597178835        1.02551628998506     
   4.46351738867729        1.05522359240099        2.63959608569272     
   1.97007999088277        2.48359949625746        3.40558505951830     
   7.50200619407965        7.48232709085972        1.00527179328860     
  0.394033634342345        4.81208650830078        2.64628224142356     
   6.00952594663086        6.78318102538801        3.41184605294274     
   4.39004044126767        6.76646888932582        1.04494234689476     
   3.77855731361353        4.90023880948963        3.24240427873598     
   2.12249987899905        7.14062989227214        2.64205675236294     
   7.83613419297622        3.54195667519642        4.90817950468570     
   7.77304766311539        1.03092466499944        6.43866298397354     
   6.24364729928288        3.43343152183676        7.21529330681074     
   4.50941460682759        2.73006105237458        4.95901573398164     
   4.34866894413236        1.07877826086605        7.10025489875994     
   1.90611717619333        2.67307921593201        6.59968322455667     
  0.555398484569676        6.49434225718754        4.98408172038270     
  0.373151477989596        4.79537226652861        7.21812472853680     
   6.05236382826788        6.69103617487026        6.43943779418147     
   3.88143366917826        7.43672686591997        4.90677451464327     
   3.75031487828891        4.82973918192135        6.56063037524383     
   2.28875537050542        7.32151793230316        7.10776169264659     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.709070224730     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.258876439255115      -0.801594438367428      -5.901830386680230E-002
  3.427147168030232E-002  0.273463313999749       -1.21189819028302     
 -0.514809283166579      -0.191456368594369      -0.500184613407576     
  0.307581144815430      -0.670591218760236       0.252001266963014     
 -0.494130287893631      -2.780680632485718E-002  0.274603646629023     
 -0.812492765919609       0.584654441754067       0.686242505693240     
  0.373635604234612       0.116586748830551       2.721067705582839E-002
 -0.977242854034701       0.152194850098206       0.380443237377716     
  0.737091440920921      -0.232426506296298      -0.383648232232865     
  0.317348088199254      -1.082316276725505E-003 -0.185889108279732     
  0.462089839334239       0.131192947767536       0.283981877815836     
 -0.355587880476351      -1.674135824463697E-002 -0.128828583450797     
  0.700778746877709       0.248150984862780        1.28287504886346     
  0.431325458538066       1.345583457021572E-002 -0.560769733777286     
  0.129267814573912       0.237588824976444      -1.354802744401649E-002
  0.705504742033433       0.281481228204761      -0.190233394162068     
 -0.568235688361776       0.267990274242751       0.211789476500300     
 -0.125067678706850      -7.485599348158787E-003 -0.461315178112455     
 -0.987982264280070       0.393241480216327      -0.430904827302728     
  0.476797242202869      -0.369989962553842       0.877342229947120     
 -0.397980804899215       0.326509710558442       0.340410125900717     
  0.454772543920195      -0.394115389055966      -0.218444846953800     
  0.637632145436582       0.425597917834219       0.249693042759457     
  8.602362358766079E-002  0.372962673772331      -0.146671250192851     
  0.131004208044259      -7.442107566356165E-002 -0.442056509484155     
  7.187615602166021E-002 -0.434337784629373       0.219667105004194     
  0.175936884030261      -0.642448603972949       0.131146412184719     
  0.747642124529635       0.289243181158946       0.163661001280852     
 -0.268644092989914       0.352317362437127      -0.101953430858447     
 -0.240641189534007      -0.301458323014036       0.524268957651767     
 -0.675760763712100      -9.122535163503262E-002  4.567736256251057E-002
 -0.604445327700095       0.459284221408744      -0.408770269399854     
  0.335292883803364      -0.186434949674114       0.462351905317046     
  0.682465289100948      -0.906137464720039      -0.860377543146757     
  0.193619459022993      -0.379932371594539      -0.628170761922189     
  0.136991880025885       0.736587963934989       3.920683878120055E-002
 -0.923260175006088       0.369915487173245       0.442840098343696     
  0.158801419501244      -0.355442588408442      -0.394834610530844     
 -0.137572616769771       0.269634945542372      -0.108066235729454     
 -0.670899581467888      -0.222571958421590       0.541373013826256     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.2284273171728       -8.15662043674080        2.04843460146762     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.1813553539936        3.65676781649463       0.970506461060962     
**************************************************
     Configuration num.    193
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.129999718119987E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01987074754068       0.517649123003280       2.784642120537878E-002
  3.581541739072155E-002   8.15238578549659      -1.055277384849001E-002
 -2.690175505046111E-002 -2.940391974964647E-002   7.73584516653554     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.25251555180075        1.48002006771473        1.00742282176006     
   2.35962224195935       0.900941464740325        1.22132936567098     
   6.48090597081319        5.32779073484874        1.12233963565350     
   5.88087735822547       0.853929770257395        4.88101138029829     
   2.33014411309472        5.17830209527335       0.955098320204847     
   1.84175624095047       0.461870341358857        4.92551459333538     
   5.80953632796945        4.87206972004590        4.98242261035265     
   1.97749753766517        4.52476335908478        4.87379460413040     
  8.408889382754241E-002   2.65554958321781        3.00799687694777     
   4.05083835865178        2.95682652994207        2.98639124915958     
   8.03389461131062        7.23249315608972        3.03100752352372     
   4.15201257314354        7.00779144626114        3.01077264896980     
  4.723639840641711E-002   2.62770365456564        6.75012463471033     
   3.94825595290706        2.91687004011948        6.88468815331460     
   8.02117929693325        7.22394508758931        6.86613069073933     
   4.13043308697813        7.02492077418491        6.85068644907016     
  0.423298896567802        2.15742672389802        1.08529252635442     
   7.77970110620306       0.971380300904114        3.40494527388115     
   6.26650714399460        3.32082550743125        2.74570470688306     
   3.59416780015641        3.19069385233583        1.02248055812969     
   4.44848788786527        1.04594245018821        2.65201239526391     
   1.97795862891717        2.50391883167242        3.41098429103828     
   7.50568660089053        7.49109835016644        1.02045906235308     
  0.408653162562790        4.82202435312951        2.63029627498311     
   6.02562969892609        6.77169447181085        3.38807649577081     
   4.40080193631830        6.75349753818073        1.06398945598043     
   3.77962142338720        4.87391774738878        3.25351043896579     
   2.12325255478494        7.16755723854022        2.64932049530405     
   7.83751515414571        3.55423429416791        4.89741271354419     
   7.74517600687444        1.04031883361894        6.46622112973005     
   6.25588569323610        3.44688839835252        7.23501584050826     
   4.49911706453730        2.73960464383908        4.97269722948243     
   4.36192602642796        1.07196988208829        7.12566169309794     
   1.90717449221741        2.66354179545905        6.55090283793154     
  0.554679797509604        6.48614831865139        4.98223894425358     
  0.346657136008871        4.78971627262301        7.22495498202206     
   6.05388519631752        6.68388685204146        6.46026238814710     
   3.87714735698485        7.42193426279961        4.90072874386092     
   3.77010517251848        4.83270452311678        6.58556227337871     
   2.30256525029395        7.33382169546086        7.11438351735694     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.824710534733     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.269843845151492      -0.787879742928383       2.689516992685801E-002
  0.122778294052059       0.257847211683928       -1.14977435902580     
 -0.685212320571098      -0.150028735936155      -0.481644225577511     
  0.271427858526263      -0.566422973655599       0.299090881691378     
 -0.353094163172529       2.440963244676909E-002  0.350942684150996     
 -0.848063329637855       0.549001621968975       0.568956405831889     
  0.290098490950053       9.877105008096602E-003 -4.856933660532126E-004
 -0.798139404235330       0.112343109856140       0.244873862068594     
  0.795569083332521      -0.243934622489771      -0.237134737017927     
  0.256783780646423       3.081846057777881E-002 -9.686490012773950E-002
  0.582372113101090       0.192528027942813       9.060714054926236E-002
 -0.332745761071027      -0.184732657163083      -0.481551693156977     
  0.651616999688345       0.293081001108358        1.09428620145492     
  0.531842085103681       3.590522486946875E-002 -0.481974373712636     
  7.433136924687167E-002  0.265066953327260      -0.153129655479833     
  0.903602069333154       0.126496370122976      -5.242778915766608E-002
 -0.649739989209366       0.361564985762511       0.145310727526966     
 -7.736584868886710E-003 -0.105670719397866      -0.334939983622351     
 -0.938246547816578       0.340007623068046      -0.530042615790882     
  0.435621089411700      -0.323426345424699       0.828303330120948     
 -0.289078567868639       0.381348412792167       0.319972366672976     
  0.320167681194330      -0.505395588988015      -0.259240533368545     
  0.679354902677187       0.409637186076109       0.196185427161056     
  8.931039294534467E-002  0.339724642945349      -2.390816207712589E-002
 -3.549712576344901E-002 -3.478436826315649E-002 -0.174484837075878     
 -5.864631571433809E-002 -0.376574801270721       0.167826137961279     
  0.119488067823539      -0.372242849825259       8.488934816742008E-002
  0.722045953201850       0.142602739256100       0.238971770206135     
 -0.292101741156331       0.319328759759120       0.105225640609051     
 -0.105390727440169      -0.361608814388123       0.348312435118906     
 -0.690595734255105      -0.189714788357972      -3.273959337934002E-002
 -0.468067254122891       0.295751099761547      -0.372710411480172     
  0.267131629301863      -0.129928121700633       0.260131083100489     
  0.595188837753678      -0.911501737773735      -0.635322342990983     
  0.111502393778296      -0.195382166073592      -0.387635163805171     
  0.390818053057910       0.721088125485271       1.374940433251325E-002
 -0.966291101186401       0.474404447570488       0.337765502659669     
  0.201339562722578      -0.265195459469321      -0.141097835738776     
 -0.300264688027750       0.250972396613408      -0.185960551192395     
 -0.858052668774657      -0.251545662184348       0.485445774199916     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.7234655174118       -7.72301034906994        3.44796248975947     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.3058661565039        2.23827213666370        1.53404036616717     
**************************************************
     Configuration num.    194
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.129999718119987E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03276025260623       0.516808112776536       2.396235279513767E-002
  3.560128510489906E-002   8.14568325067619       4.282015342795283E-002
 -2.688030730696190E-002 -2.938047712556467E-002   7.72967767215127     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.25934916527317        1.45362121776027       0.993779447862333     
   2.35445054778951       0.896264509647412        1.19188207703212     
   6.49884508096512        5.32723683250858        1.15885982969167     
   5.87559920461521       0.843329231644134        4.85523687009476     
   2.31146429412088        5.16118201327508        1.01083927552308     
   1.83480932593979       0.510796838881927        4.93559418864692     
   5.83398945242292        4.89316786254141        5.02825882626490     
   1.94305077095232        4.53330128422552        4.92150728410559     
  0.101560496132328        2.68228416060668        2.97002163041085     
   4.07426154478201        2.93104525305261        2.98666009415077     
   8.02205810545349        7.24515245994643        3.09783396898477     
   4.15139517938412        7.03602594424571        3.03442137572390     
  7.522110093736091E-002   2.64258050304529        6.81917028429553     
   3.94367100699065        2.90611276712179        6.87629997275925     
   8.02939794378090        7.24244921551043        6.92954946849154     
   4.16469600865138        7.05309215309737        6.89483239322866     
  0.386918133904780        2.20790987103516        1.09364305533868     
   7.68845404870712       0.983533928925262        3.33294190684687     
   6.17796966515801        3.36507766639960        2.73798371371899     
   3.58636181582092        3.07617805079290        1.08735024111079     
   4.37337818060257        1.06031633229272        2.73553919581398     
   2.00148086185251        2.49976848129964        3.37340311264336     
   7.64417711724424        7.55761786616525        1.09345963696188     
  0.494858653950480        4.89682061760155        2.57374483979968     
   6.08721954791809        6.72227539960333        3.29519345340730     
   4.41435119803732        6.64792309900087        1.15357836621995     
   3.79192263297221        4.75072399286170        3.30286686937726     
   2.20873610085756        7.26140262237126        2.71036945614805     
   7.82628177301000        3.59959172423799        4.90574121538707     
   7.63509644274636        1.00574299709961        6.59320470443344     
   6.25422967788783        3.44536685873005        7.29638551352845     
   4.41816866609407        2.78436649438928        4.99697712152401     
   4.44651244998792        1.03847799881851        7.24526557887792     
   1.97054935311676        2.48498492491547        6.32223777026212     
  0.542828934552806        6.45823594196581        4.96699046605793     
  0.320377835313471        4.86702102792289        7.25624710593932     
   5.97136591293448        6.72683013486157        6.60132590396760     
   3.88695946861180        7.34207022729646        4.90979895634237     
   3.78302955979665        4.84210405206515        6.64961625065136     
   2.20449945684080        7.31929375210148        7.21860082750563     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.081128758531     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.258288241886834      -0.655096492676374       0.707665282553030     
  4.720446914041163E-002  0.221001037456722      -0.716421205977675     
 -0.895946306734789       9.547154747599600E-002 -0.190704675746467     
 -7.028246394955143E-002 -6.639292705743634E-002  0.388114746667742     
  0.358398968027235       0.318221190246878       0.541732990647988     
 -0.387092576651785      -0.152747266000422      -8.556967222452971E-002
 -0.369467404585570      -0.142422702070605      -0.299263466140316     
  0.112411565210938      -4.118497732876057E-002 -0.452878116268665     
 -0.160704984900773      -9.328138287444726E-002  0.457079202612309     
  2.271485552319960E-002  0.165200986289024       0.389018993972383     
   1.03270475996007       0.253061097265380      -0.799701948726038     
  2.504196691596466E-002 -0.607074190051787      -0.621774062539539     
  8.439246896094560E-002  9.292457647185365E-002  0.193433865082538     
  0.717182436516531       1.866036193180507E-002  0.444321587426807     
  0.260616186938919       0.596542359501560      -0.115009474870451     
  -1.03957505778812      -0.116863384018625       0.625103112965401     
 -9.005139129363351E-002  0.491571218646630      -0.494745984129810     
  0.276020099982653      -4.708618669973202E-002  0.347907750957236     
  0.450313242138780       0.141190334277259      -0.235662983520068     
  4.038901826313972E-002  0.384715133956537      -0.687998427043323     
  0.409738157912684      -0.330849666074006       5.554024325114856E-002
 -0.446254058200305      -0.442174023016078      -0.133257483521542     
  0.259772553657318      -4.566917036245579E-002  8.585340631162806E-002
 -0.187870041095407      -0.131571922762868       0.591293682156753     
 -0.783577218202597      -3.738039386378054E-003  0.772278971437000     
 -0.282758936871921       4.460574568225672E-002 -0.431761185845605     
 -0.330210318690952       0.947956650457669       0.104501179181606     
  0.232699149644378      -0.251281588990131       0.378983662473391     
 -7.924042762186086E-002  3.240871873799586E-002  0.336753649246923     
  0.210215996441946      -1.178568603274145E-002 -0.640724262650200     
 -1.394194866679075E-002 -6.660046324393572E-002 -0.557457319500937     
  0.469333162780565      -0.429305387174523      -7.898687707659909E-002
 -0.458298317154355      -3.281624909616519E-002 -0.795917031236199     
 -0.557174426136372      -0.119231543286450       0.950472689401562     
 -0.357297220512896       0.326747003012056       0.271481100308582     
  0.702791956666922      -0.296629998955879      -0.262104887832245     
  0.505795010642237       0.147252231233785      -0.322412406191016     
  0.154294718337776       0.193896693333323       0.705987677310503     
 -0.519767163469869      -0.135100891985975      -0.240441467222494     
  0.412657388190349      -0.264670355504240      -0.203560084852494     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.5995598986657      -6.250128692009260E-002   5.00798951640233     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.6188664345371       -1.76462172367124        4.91291424073028     
**************************************************
     Configuration num.    195
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.129999718119987E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03647331192134       0.512770475294295       2.639419731310656E-002
  3.555527839728646E-002   8.14543851301012       5.580321533078236E-002
 -2.687815163421017E-002 -2.937812095108815E-002   7.72905778877896     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.26243241914687        1.44219893253674       0.995372272641382     
   2.35428549287454       0.895372248915454        1.18205498977280     
   6.49875491833183        5.32618878155580        1.16920111152840     
   5.87510000006878       0.837374522744625        4.85378091844505     
   2.30812487461912        5.15937315721023        1.02674762672959     
   1.83097840693415       0.520938336661140        4.93840502892466     
   5.83910568948623        4.89646487234798        5.04132327991579     
   1.93557095736359        4.53536909985137        4.93360997983559     
  0.105899760885048        2.68821529397537        2.96404513672628     
   4.08234368794646        2.92396058905031        2.99046724213203     
   8.02849616327609        7.25039096348303        3.10948885105083     
   4.15101223590546        7.03705096742144        3.03319133910437     
  8.303131320565244E-002   2.64651086747273        6.84253948592208     
   3.95089272925134        2.90491650245957        6.88094831539924     
   8.03476925681912        7.25021887827007        6.94616162051677     
   4.17059674455222        7.05591288574065        6.91467593765088     
  0.366098905680126        2.23603204275339        1.08484685922002     
   7.67712086690089       0.981396161089251        3.32419394740034     
   6.16643125394147        3.37831024731442        2.72277003303188     
   3.58744118242467        3.05288559476055        1.09809953826065     
   4.36254003404862        1.05993134904963        2.75880687102682     
   1.99263806280917        2.48031203850658        3.35262680838134     
   7.69573365125133        7.57041889074457        1.12417578297651     
  0.511948179772045        4.91264126368784        2.57696345475906     
   6.08369301714485        6.70783168428614        3.29738840767806     
   4.40395543160480        6.61689115115255        1.16814620034619     
   3.78381046509280        4.74503568668618        3.31898180717158     
   2.24090902109095        7.27196592157268        2.73820020703928     
   7.82289877395350        3.60525150211235        4.92202483279155     
   7.61347645296331       0.990677812428423        6.61776580381198     
   6.24652948471342        3.43338778858537        7.29838071998008     
   4.40997500229524        2.78159035928903        4.99964561159541     
   4.45759732951523        1.02693647613961        7.25544532018036     
   1.97605989024807        2.42847049680491        6.29039680094302     
  0.529073319110708        6.46216369780800        4.97158706957992     
  0.341833695542337        4.89332084726425        7.25717566284007     
   5.95839138427860        6.74832713660418        6.63827653577743     
   3.89428394231766        7.32633671035945        4.93700214614126     
   3.76658509901214        4.84301251575111        6.65718908794029     
   2.17728994658982        7.30214304021156        7.24506989050616     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.014571597865     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.258537677928177      -0.627124038295876       0.782079748940104     
 -6.637760785560946E-002  0.180483929729890      -0.603044002886659     
 -0.764258012379903       0.131629857786743      -0.173878038125947     
 -0.137770217573155      -7.681015086952601E-002  0.454812763997317     
  0.434284304957832       0.341976908791301       0.510640697082234     
 -0.239879134911224      -0.480378940020033      -0.268462831702409     
 -0.500181096479768      -9.551079984773467E-002 -0.327040278578404     
  0.186159064201210      -1.351765979173778E-002 -0.506997795747832     
 -0.365093443720789      -4.943869831497773E-002  0.573970591747542     
 -9.327438148339212E-002  0.367769262725565       0.485454802575634     
   1.00388359726780       0.171419530802525      -0.822611660250403     
  0.112256271771685      -0.639107835729874      -0.154507978664042     
 -0.111609175551895       6.216135292815498E-002 -9.630874581531204E-002
  0.678516106949380      -1.391645348997305E-002  0.482966745838229     
  0.347825387508670       0.579159057300041      -6.884461797219896E-002
  -1.49224537291051      -0.124045229141632       0.607829923049844     
  0.142445447877394       0.390739603866404      -0.538649902903393     
  0.289818992083458       6.215487661402679E-002  0.402938826420748     
  0.606663241022844       0.102128881256670      -0.106967572033858     
  1.273891028769493E-002  0.478799962805343      -0.837568784047511     
  0.523577531656795      -0.472727835838289      -6.336680822150913E-002
 -0.430764995156179      -0.325492841290544      -5.885616629929606E-002
  6.697429346815449E-002 -0.110109723651710       7.957447457840182E-002
 -0.312440136110511      -0.247867173578321       0.681023769122360     
 -0.729093416973257       1.649019371864161E-002  0.746317630972570     
 -0.199118316976280       0.153015248931217      -0.526552769834918     
 -0.332144661239750       0.863546037973956       8.158107031735476E-002
  1.167388134717439E-002 -0.205588559057542       0.259450728310597     
 -7.913890088229751E-003 -2.758135837797792E-002  0.288542395305703     
  0.258453344519418       0.136927415204089      -0.765699031013380     
  0.105204895996164       6.864504180864492E-002 -0.556403280727159     
  0.562678738707350      -0.419204510063087      -6.997521433825921E-002
 -0.573995182007649       1.837966112645948E-002 -0.816385695396661     
 -0.622246579115248       0.283859944178841        1.29626871120374     
 -0.387360009860056       0.330990326757306       0.236988600542654     
  0.527436068539218      -0.579381696039730      -0.240517475677212     
  0.922993516189162      -7.687501195031150E-002 -0.401912697081639     
  0.146219618817842       0.260472958461142       0.517530102225896     
 -0.431171543252953      -0.278246850692728      -0.236129408657984     
  0.630841141629776      -0.152245520437450      -0.260480835705595     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.1217504150595        1.57995157753621        4.50074389977999     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.8680330506946       -2.17248545507611        4.72260637208123     
**************************************************
     Configuration num.    196
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.174334323583543E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04048020468774       0.507439841669771       3.070167227821451E-002
  3.551506995782804E-002   8.14594346609006       6.806158752637112E-002
 -2.687785689582194E-002 -2.937779879872777E-002   7.72897303406590     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.26560507798389        1.42892983616028       0.999881508621125     
   2.35475600060512       0.894288105645919        1.17191901404410     
   6.49750125381433        5.32483377796039        1.18021280164318     
   5.87527949462902       0.830293338007531        4.85453971170820     
   2.30594123428757        5.15799715066812        1.04408011296460     
   1.82670777470729       0.530619725815342        4.94144818742395     
   5.84362681029588        4.89954792594997        5.05489792874182     
   1.92819431437793        4.53837452303085        4.94572021604488     
  0.107684610100141        2.69476523873168        2.96043538523140     
   4.08989383485261        2.91918923177551        2.99733559801824     
   8.03905970217241        7.25569889395268        3.11774040559281     
   4.15168856655186        7.03453844895657        3.03068244527551     
  9.169862717214257E-002   2.65163000434319        6.86575999764945     
   3.96245301001214        2.90238586080280        6.88898770843967     
   8.04260295702939        7.25931335409805        6.96347244274414     
   4.17179083161224        7.05704000847216        6.93687266659646     
  0.346701650150425        2.26720390967038        1.06881324669434     
   7.67296221410031       0.978442784795579        3.32544987616225     
   6.16436063410010        3.39404444738858        2.70643743920644     
   3.59000217110317        3.03533650168261        1.10197815419079     
   4.35881127692810        1.05209436030086        2.78177101533636     
   1.97696450959136        2.45692180930945        3.33231885366820     
   7.74844539900454        7.58159074695326        1.15902429420934     
  0.525311052393849        4.92565148574421        2.58708965115972     
   6.07293580794734        6.69210200250452        3.30944824078579     
   4.39244115811858        6.59010653954321        1.17224866613599     
   3.77036787112015        4.75036383071019        3.33891345045889     
   2.27224903547548        7.28032569839372        2.77016613287001     
   7.82031014293047        3.61169426966083        4.94234521855997     
   7.59432753530496       0.976833736033888        6.63395348491325     
   6.23785158068266        3.42412382691594        7.29501709959346     
   4.40689659575213        2.77316474278680        5.00294542700598     
   4.46056144472069        1.01530982234613        7.25423060798137     
   1.97402553061730        2.37709478249183        6.27905818898357     
  0.509211756275197        6.47056843669848        4.98092028791003     
  0.368011482315315        4.91489505106064        7.25673396975168     
   5.95845861893539        6.76724245803190        6.67144981708817     
   3.90028998406082        7.31487003753036        4.97041205926441     
   3.74263434906582        4.84192394857933        6.66126879381125     
   2.15988258713028        7.28224885030506        7.26874090099714     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.009070515101     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.248054520686026      -0.556033174329653       0.740172558525632     
 -0.171605116010339       0.137597390660150      -0.486445238516102     
 -0.614040211406066       0.153843825147772      -0.209639076666423     
 -0.199362186266136      -0.147473401100193       0.551997037481345     
  0.456379161464574       0.339167342004069       0.422344818546786     
 -0.114175798529597      -0.814757408803583      -0.446223923818706     
 -0.598001851185427      -2.656841010314263E-002 -0.304001437050905     
  0.190218854996221       5.975915555440529E-002 -0.480816160764204     
 -0.517831663456590      -3.283463627462156E-002  0.620093510455472     
 -0.208774765534454       0.521252689852554       0.529214308018173     
  0.919471201850436       7.997630228252274E-002 -0.687953064084167     
  0.205135593032082      -0.643640165505248       0.351701360085075     
 -0.357106970119913       8.311752020191066E-002 -0.423225018352964     
  0.598608745057478       4.912172716857756E-003  0.417098391838161     
  0.398515859282954       0.447943771187616      -4.302213296857336E-002
  -1.63808336126416      -0.171984242494906       0.474739158645598     
  0.327925813353300       0.248727290906376      -0.388062544019173     
  0.282465774046944       0.188978090107282       0.363161501262664     
  0.654163961220955       3.750843160883378E-002  1.373236336687003E-002
  2.249161562209565E-002  0.511622517666427      -0.776618498568310     
  0.578109668385135      -0.445571293379548      -0.209261127586810     
 -0.332751766603732      -0.202178473086236       7.008433255710801E-003
 -0.118452371368105      -0.118257980720054       3.920757851551664E-002
 -0.415366249828500      -0.342693876894910       0.717725426317619     
 -0.563853610500428       5.460022644643403E-002  0.614633507525281     
 -9.786449458119303E-002  0.242212857894558      -0.495177963476561     
 -0.273004524178394       0.621838855947154       4.188658275180380E-003
 -0.249176554770365      -0.141159332191409       7.848895718580508E-002
  7.984038865800963E-002 -9.647829694147943E-002  0.201822917478942     
  0.312067882543068       0.274762525742425      -0.771182097192670     
  0.186442786121046       0.152878173230002      -0.474329667292309     
  0.582345250624754      -0.355700417219636      -0.120160136978294     
 -0.580378177021372       8.739059055403085E-002 -0.693322583598449     
 -0.579684947441383       0.671483038048228        1.53453724173914     
 -0.357434022841565       0.296785257277280       0.122696825792820     
  0.338345155408389      -0.746020575435184      -0.186876234357100     
   1.06603499490009      -0.253267664660156      -0.408720439249180     
  0.143209133730535       0.301935311817519       0.272511843187121     
 -0.303182649243357      -0.423797314270564      -0.212594028527943     
  0.735109230635750      -2.894943435250937E-003 -0.264654841752097     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.87676077117670        1.35826754382062        3.36517103369684     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.8689969450049       -2.72393622797320        4.04511153628249     
**************************************************
     Configuration num.    197
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.174334323583543E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04457275650482       0.501556901800520       3.656866128162821E-002
  3.548430796078088E-002   8.14729506636475       7.866409927223507E-002
 -2.687646634813663E-002 -2.937627891452552E-002   7.72857316938926     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.26959122770126        1.41448103408322        1.00624764440245     
   2.35539175039136       0.893100550589653        1.16174301061080     
   6.49561625588637        5.32373431119054        1.19084869620992     
   5.87623505504397       0.822958693636714        4.85742683058469     
   2.30488019127013        5.15739941826474        1.06103489463311     
   1.82172937573139       0.539182464368235        4.94472791514748     
   5.84732380973494        4.90316865680156        5.06811966037516     
   1.92155290204173        4.54140783650917        4.95640130746664     
  0.106677635282799        2.70111439141638        2.96025391073625     
   4.09716275912265        2.91544823900295        3.00576449740960     
   8.05361423830200        7.26161132629057        3.12164129473590     
   4.15338265994235        7.03069114597134        3.02920308795648     
  9.974595328123434E-002   2.65831663244378        6.88553163912729     
   3.97722710395175        2.89887374359126        6.89961438030467     
  8.595615126753532E-003   6.77037216610644        6.94414735380809     
   4.16628342050811        7.05816532154445        6.96022664483294     
  0.330773449025713        2.30050329121328        1.04943922617975     
   7.67527366144568       0.978368705391889        3.33386038647745     
   6.17270521648135        3.40853569534430        2.69060605203790     
   3.59239079954473        3.02394794283706        1.09724482313629     
   4.36241659271973        1.03630418039630        2.80249684281352     
   1.95680760613076        2.43067113202387        3.31401227800504     
   7.80117962661985        7.58926204688417        1.19549061117653     
  0.532870989346430        4.93393442886998        2.60795243558447     
   6.05587714847804        6.67545214534111        3.33191530343047     
   4.37841649030390        6.57163971392752        1.16976240285546     
   3.75128022735379        4.76400576682795        3.35980080458973     
   2.30108876885106        7.28913818401016        2.80300903443233     
   7.81790738718321        3.61534860331218        4.96522760385272     
   7.58027604080881       0.965952799888489        6.64028593828668     
   6.23048422362509        3.41763614833511        7.28876021987555     
   4.41106310409584        2.76019622170991        5.00560381255959     
   4.45628886586799        1.00329752863142        7.24108863260380     
   1.96588725042983        2.33675297906365        6.29017729682788     
  0.482585870408683        6.48187731694278        4.99280985662986     
  0.396266630288222        4.92946588386036        7.25426917398567     
   5.97223590965612        6.78120557068017        6.69726884039778     
   3.90478980172722        7.30653556521199        5.00619106676081     
   3.71491882119632        4.83654812669655        6.66131333708241     
   2.15528046130185        7.26330500329327        7.28818873656178     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.076172837151     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.227356958258696      -0.447435471461704       0.613878214687855     
 -0.258931069882214       0.129399509743737      -0.379151047961835     
 -0.457117536985487       0.162354118186908      -0.279876034021851     
 -0.243426237024851      -0.267463610897310       0.657666020513089     
  0.414358586740558       0.284796306900672       0.314231954844909     
 -1.070876795596698E-002  -1.07262945758868      -0.576919169765507     
 -0.648002586584853       4.800258216797373E-002 -0.236396449162790     
  0.124285404857546       0.164825270319961      -0.389600359922773     
 -0.628003023044832      -3.540489396110423E-002  0.585089133223391     
 -0.309183755438238       0.609773611302285       0.523492289402967     
  0.797908558235928      -5.785560753273564E-004 -0.362157130725431     
  0.282440334503013      -0.630052943894874       0.806727129247555     
 -0.595433066990184       0.154954065772283      -0.771828749848386     
  0.496276630219351       4.510226839736562E-002  0.235878038860279     
  0.408571364955404       0.146733411682807      -6.392270786950306E-002
  -1.40139367137876      -0.259343537281808       0.222318691333682     
  0.460859055300212       6.511041055324940E-002 -6.065467240873386E-002
  0.261572865976408       0.276521222953769       0.247696759700950     
  0.589640202714361      -3.288740348405298E-002  0.118484858521429     
  6.697921478840806E-002  0.488529380537598      -0.503064884432564     
  0.580224473995029      -0.269527160222093      -0.373302566190964     
 -0.170541814713545      -8.553553992375215E-002  7.250769787285512E-002
 -0.287674932526450      -6.818124604966394E-002 -7.483347310635668E-002
 -0.469931919145745      -0.401634463672915       0.662031305989734     
 -0.321910980567442       0.112058681710451       0.379393321266143     
  3.810747263213975E-002  0.293954087329364      -0.370460333154689     
 -0.151729420747224       0.286813320543231      -0.118110221347852     
 -0.539003509116291      -8.154534756776485E-002 -0.113766675585430     
  0.174420210065711      -0.159377249431155       8.561219777962749E-002
  0.371221428620869       0.394479888507156      -0.651668924649540     
  0.216427791137664       0.194376610058642      -0.327422246813821     
  0.524902647438388      -0.251699092952683      -0.201196021130512     
 -0.484251325773413       0.173603523267599      -0.449183545040949     
 -0.474430465909658       0.934004403387452        1.60560122521469     
 -0.252835951299370       0.254886493280623      -3.413575404368212E-002
  0.152930872432853      -0.758632666184782      -0.108669162293644     
  0.858831780122230      -0.355168776736891      -0.319442256984702     
  0.119642282182246       0.331584174953647       4.556767874268653E-002
 -0.156113920278385      -0.522951953941507      -0.161541615548346     
  0.721052922211842       0.149825604849140      -0.244858016751622     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.00715531405422      -0.846973752908895        2.78942219163881     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.6354246091705       -3.36741058339125        3.11812402996010     
**************************************************
     Configuration num.    198
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.174334323583543E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04904235767227       0.495084646713696       4.282777844104771E-002
  3.545336398338342E-002   8.14953478325368       9.044542485758339E-002
 -2.687649611467181E-002 -2.937631144968238E-002   7.72858172902818     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.27433515173343        1.39953565719951        1.01398949368957     
   2.35588538788663       0.892076718396603        1.15081165819777     
   6.49275768249955        5.32265071553015        1.20210689172610     
   5.87776739402103       0.815299059909019        4.86231635585233     
   2.30521739739885        5.15729671006582        1.07952202859202     
   1.81723205167367       0.546036436393039        4.94739293008788     
   5.84916320458243        4.90695536176093        5.08240164629547     
   1.91507324749977        4.54498142481124        4.96712892362050     
  0.103280514795736        2.70697380899927        2.96344089620263     
   4.10334209643372        2.91451545307692        3.01674512342488     
  2.402894072232103E-002   6.77315815520131        3.08330398442021     
   4.15638055793483        7.02491170794955        3.03243890315751     
  0.106050193253524        2.66500551996408        6.90223282874875     
   3.99545923691574        2.89522653798881        6.91320735848832     
  1.761475938824214E-002   6.79069903988580        6.95786087340153     
   4.15391052628493        7.05701427074068        6.98657837310071     
  0.323333894251220        2.33443126108108        1.02990481053043     
   7.68455330784118       0.982298141954781        3.34618368585417     
   6.19539185809845        3.42354215017427        2.67753900454712     
   3.59542241836452        3.01920382740239        1.08553410661642     
   4.37514276557877        1.01315993040318        2.81660978594011     
   1.93301225319556        2.40447315567979        3.29746720688375     
   7.85131967864718        7.59520078575625        1.23268355669557     
  0.532291392663457        4.93737143778375        2.64117477590911     
   6.03598452681323        6.66063886573345        3.36036269787378     
   4.36577275784255        6.55752910287441        1.16153114808686     
   3.73202853592692        4.78110201578764        3.38019709254254     
   2.32132789595282        7.29705445557050        2.83756420413110     
   7.81991653064964        3.61685046584145        4.99129020873502     
   7.57205118235084       0.960127733388271        6.63874471506886     
   6.22510823854729        3.41519152274781        7.28004687639556     
   4.42334612679236        2.74564357947536        5.00616514338753     
   4.44567865101046       0.994288494922991        7.22080783889247     
   1.95174894531268        2.31255567385069        6.32447947319937     
  0.449930158588590        6.49513853565365        5.00340586039809     
  0.426380341337801        4.93274716531285        7.25383580953876     
   5.99780227726632        6.79003579186789        6.71996660485457     
   3.91148291636546        7.30234987604722        5.04232185550095     
   3.68720312332948        4.82464040454622        6.65926927355633     
   2.16035569271087        7.24634175205195        7.30620976123813     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.173209598994     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.221500616219761      -0.305596672155672       0.441758546781275     
 -0.327397428766365       0.174798839340778      -0.278977062647609     
 -0.275352502465091       0.162220988140487      -0.378889276669186     
 -0.243035813551116      -0.415588190744584       0.743617471047899     
  0.290304129657154       0.167692651054273       0.204658705463608     
  6.104681294022443E-002  -1.15069172068056      -0.603049185355838     
 -0.608500583972587       0.108218696365848      -0.133281202480447     
 -1.505064815400735E-002  0.258932977481793      -0.246157335608074     
 -0.686819125790323      -4.534312618271457E-002  0.504677189249255     
 -0.359852144944701       0.558131786560267       0.440990341628031     
  0.653239628123971      -6.860369025090246E-002  6.685085835927039E-002
  0.295497480600869      -0.583732393737708        1.11170824251991     
 -0.810546688816814       0.282097700541630       -1.13516234708464     
  0.368879831516624       9.831906925880647E-002 -5.321240939113736E-002
  0.371055995695428      -0.261897884270185      -0.135620807316694     
 -0.867159552143476      -0.338949833290695      -0.137585567317776     
  0.510780488714455      -0.150996487909569       0.389718878067627     
  0.223505448846546       0.309739767510813       0.103550274264780     
  0.382955609997212      -0.119806923142639       0.205034567198855     
  0.129853425883005       0.431715674269270      -4.370782847963380E-002
  0.523368643997007       2.483603331305412E-002 -0.520050548421068     
  8.069245092540625E-002  1.747011588347567E-003  0.161748329587065     
 -0.420320395307334       4.461822368534931E-003 -0.272265161251172     
 -0.442425282438264      -0.411798298930604       0.508523614313950     
 -6.438004599603400E-002  0.172317917572030       0.105425740604507     
  0.151967191600072       0.322440146605881      -0.112918521090812     
 -5.828951654505516E-003 -1.938630285933098E-002 -0.254539405913220     
 -0.750241660302667      -3.435433572433440E-002 -0.284293775005489     
  0.231958305575432      -0.202526767913517      -5.779750334560758E-002
  0.440618510996289       0.451954107844435      -0.449760552056508     
  0.203318312786499       0.192182354488114      -0.129633434956596     
  0.400049689169935      -0.135612798456209      -0.282718775550233     
 -0.324193796056507       0.231817010709324      -0.152468254376785     
 -0.292868388410325       0.950505280154389        1.44817357744460     
 -7.823886153129658E-002  0.222101298894369      -0.124421033689772     
 -1.952963970339561E-002 -0.571208635327318      -3.220796567756351E-002
  0.410021351398459      -0.397466322925355      -0.180369937776861     
  5.493672235931690E-002  0.345010936812758      -0.111088052696094     
 -9.506488024932423E-003 -0.537876737480491      -9.365293121009502E-002
  0.605905620043738       0.278562540800410      -0.226935502633894     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.94639957560977       -5.26938595809060        2.66083520784317     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.28756924871645       -4.65781031475145        2.18559925509284     
**************************************************
     Configuration num.    199
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.174334323583543E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12643769491948       0.267061666539998      -5.988634012762653E-003
  3.542493261655866E-002   8.04882430249776      -2.905165559099561E-002
 -2.695218956879003E-002 -2.945904524270031E-002   7.75034807246020     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.31037960818879        1.25049631770574        1.10496043317409     
   2.30422581508723       0.948627138874040        1.14464567724451     
   6.38163377886505        5.18057623734592       0.960256291454384     
   5.89936172449957       0.678955837991052        4.99837681830869     
   2.26360639968321        5.19744630399949        1.04362021364567     
   1.80391955241740       0.590263083456783        5.01695264883539     
   6.05435187805926        4.73057047507564        4.99012305430760     
   1.89086936505074        4.65780274501032        4.94295412410888     
  2.583975091042503E-002   2.75177384300397        3.01962268683256     
   4.12463649511654        2.82060870448659        3.01044510682807     
   8.09997557626558        7.00859945251748        3.07118032929172     
   4.18040974033607        6.88491617270893        3.02698580938447     
  0.104810679401695        2.77100701944929        6.87674692206627     
   4.05571931946586        2.86977190177729        6.92054305589726     
  6.817173228707347E-002   6.80411200700804        6.86986097030828     
   4.15499334185619        6.93027355940887        6.97039552569362     
  0.406438915337611        2.32997893561669        1.12357523448864     
   7.80799772554112       0.879701740076325        3.35585325366973     
   6.28343916596425        3.24451787322559        2.46847543685711     
   3.66649232234328        3.20026352558202        1.08304640695586     
   4.40840812696283        1.06398646776288        2.78345266465384     
   2.00183630434708        2.45969818525669        3.41554080788013     
   7.83652123958931        7.30983335255782        1.10871629582909     
  0.351895347160145        4.88400121214872        2.70085356211457     
   5.98918441001019        6.59092526383724        3.43993414591822     
   4.40573123068091        6.59781817771863        1.16853617225801     
   3.66031183975139        4.68819496882100        3.32583951618678     
   2.29226860015773        7.09003399038577        2.83811804898633     
   7.97188347224695        3.43319723570150        4.91141855357425     
   7.82692270150383       0.871640603517247        6.44467186034553     
   6.32126363020047        3.19737940800618        7.23272946341909     
   4.71124855473587        2.71115875540305        5.05111397167685     
   4.44278318583060       0.910654268996981        7.25423342692730     
   2.00277090102152        2.38476204484083        6.69117545446989     
  0.379247662482189        6.47514570630315        4.96330736252229     
  0.358775249320624        4.81214482081815        7.07148794872759     
   6.04513330308743        6.75309379176430        6.72860227548543     
   3.93801295550836        7.23652635661924        4.96636398109466     
   3.84923187720100        4.88401590510534        6.62053965753230     
   2.24817260668948        7.02205374496326        7.16963792275332     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.605650468162     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.275588541974587      -0.378482460868346      -0.271226251715069     
  0.189305519362279       0.380157967707664       0.311746124606892     
  0.147506622966754      -0.117706776407814       0.637855859522767     
  0.237499465954104      -0.220412239642601       4.138990043290033E-002
  3.191197917508370E-002 -0.934351907827056       0.850388896095782     
  0.192884622512203      -3.739604840729925E-002 -0.742660667042077     
  -1.19522509206841       0.686935049286349       5.793687857900821E-002
  0.982381228261559      -0.279118374442578      -0.513503298450893     
   1.12029779284955      -0.242684971917155      -0.565734210919012     
 -0.829250974098899        2.75548531099381       0.685861838613933     
  0.231747218344127       0.379221118685424      -0.767693788003707     
 -0.841172770852330      -0.284772188647164        1.29712028739005     
 -0.189593898153244      -0.829347446637551       0.851291016666872     
  0.419080214495499       0.437324904323813       0.129568949356183     
 -0.430741497521619      -0.537259765545079       0.232446698556081     
  0.230350427353044      -0.347991382271056      -0.949215435868845     
 -0.242114992948822      -4.873417689292676E-002 -0.285197818590769     
 -9.852924714297687E-002 -0.213350931856304       0.211391124537043     
 -0.131931262757746       0.295928418559538        1.00003673126724     
  0.147326956411661      -0.558320244209149      -0.267627253621354     
  0.532918992031935       -1.73294725037718      -0.564676108417777     
 -0.500604339250357      -0.369762387978305       3.208424051072081E-002
  0.250204783124269      -5.670023673499391E-002 -0.439509350567499     
 -1.416389848289962E-002  1.968842795699388E-002 -0.135561740076833     
  0.938120040005798      -0.101996724821783      -0.390540952845047     
  4.601462006741305E-002 -0.178995712833588      -0.633797713612836     
  0.549208264930138       0.104391649557587       5.943133466287492E-002
 -0.638880827281549       0.547781020537884      -0.703010856856471     
 -3.556415019032733E-002 -0.254494618482516       0.132215373610228     
  0.484588798223492       0.131672757335053       0.709445197200780     
  0.105582032162951       0.421801830304821      -6.639939772470611E-002
 -0.512622840043379      -6.757622626221829E-002 -0.567935856269758     
 -0.411283635863367       0.710888090647742       8.610062259972527E-002
 -0.185167686776651       0.161809897335654      -0.649937431734073     
  1.758964635524099E-002  0.236301255569893       0.188304497326564     
 -0.124399014698004       0.697215333127253       0.690263215495112     
  0.253704243212153      -0.626785260844207      -0.428253514843157     
 -0.419301376325610       0.515775602729125       0.247198879081094     
  4.362134627183818E-002  -1.02805957658590       0.128749478038292     
 -0.626722118510786       0.889633259199815       0.315446572917430     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.9269638517439       -1.33599456437037       -8.64269434619901     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.77528245929096        5.86150928727390      -0.197623876900660     
**************************************************
     Configuration num.    200
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.174334323583543E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12703404685785       0.267159991037387      -9.034717770305189E-003
  3.544199623925966E-002   8.05105947554131      -3.114765708123017E-002
 -2.694968393056084E-002 -2.945630655203602E-002   7.74962755332109     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.31261254630668        1.24413508673118        1.09749467918043     
   2.29751601207406       0.947012178730038        1.14923744809855     
   6.39349059851961        5.18484076995422       0.962027633828068     
   5.89370096549056       0.684393094272829        4.98717985047150     
   2.26286952641512        5.19000217379917        1.04054607157008     
   1.80798077444526       0.589620390539940        5.01618169489127     
   6.05953929191163        4.73577485399625        4.99804640243346     
   1.89044460676083        4.66651163037021        4.93802241709632     
  2.749589248961508E-002   2.74614368786580        3.00564578337889     
   4.12321379300178        2.82488743203837        3.01342121963822     
   8.09002641587627        7.01956354420896        3.06124613312090     
   4.18358875679094        6.89067079792842        3.02124679154531     
  0.109732078271773        2.76540526711100        6.88435305872425     
   4.05962980980737        2.87191254608773        6.92436403338456     
  6.528523652677375E-002   6.80772609638038        6.86436889514764     
   4.15360062662364        6.94150700706050        6.96707103250910     
  0.393688419438556        2.33976643234101        1.12813984178400     
   7.80479928682240       0.877223224835823        3.36214277754001     
   6.26757605226074        3.25399026727131        2.47930315717074     
   3.68175229687465        3.21831434396363        1.06585446554596     
   4.42679759433781        1.02518497907616        2.77749854892765     
   2.00178600178163        2.46859382024317        3.40932721466527     
   7.84951567279989        7.31288646629451        1.10146622114561     
  0.358840035192332        4.89614008154328        2.69490688836228     
   5.98589351009234        6.58629705867429        3.41949435195086     
   4.40958926801235        6.62219157216338        1.14626527895430     
   3.67201360364562        4.67037737924693        3.31969583736321     
   2.27940822184976        7.10192546060937        2.85379397408571     
   7.94044569999045        3.44324039989486        4.91876211547739     
   7.80217697946179       0.858044321529065        6.45813721111319     
   6.30719754171816        3.18006388192957        7.24746929086012     
   4.71559194219816        2.71920121553199        5.05940174381256     
   4.45367736369266       0.909889736390377        7.25652337004862     
   2.03021887100344        2.38208172278010        6.67030216156333     
  0.376911531708130        6.46033564538977        4.95428273963927     
  0.357793041303317        4.83199524986732        7.07914730905574     
   6.05328426480604        6.78795868781483        6.71558410284381     
   3.93894544722284        7.26030259106064        4.96660860111363     
   3.83566395958582        4.85731491900855        6.63298747509754     
   2.24046165131016        7.02492848754058        7.15358351864822     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.700592237903     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.140741493544384      -0.372654964029851      -0.279542172296119     
  0.320081927975421       0.318840730946401       0.263992127670567     
  1.794434352934073E-002 -0.141267252319304       0.607216896458904     
  0.268718860156157      -0.161209498140520       0.151296600140452     
  6.149057369412389E-002 -0.768820820206908       0.765118721315649     
  0.144942908053017      -8.248124445254731E-002 -0.707826017389525     
  -1.26157155259811       0.720123297991606      -3.263113041995495E-003
  0.942180216851764      -0.366051271803760      -0.441702371415989     
  0.835640901283870      -8.607004431763977E-003 -0.120876686119058     
 -0.586167303181679        1.96723820165513       0.502798623073104     
  0.383948527302097       0.217415749825214      -0.669677714832089     
 -0.993840283421725      -0.205648099052798        1.15037606665282     
 -0.301882025753452      -0.723880515292626       0.694013641626228     
  0.511374763038394       0.361495129791124       6.055370309562804E-002
 -0.440154546893653      -0.558741981902169       0.231423862750011     
  0.291214475082071      -0.363615640851111       -1.00351944020953     
 -4.265209268825054E-002 -0.116475231541784      -0.387978925103873     
 -5.568367275323984E-002 -0.136507178043022       0.152144989651210     
  5.915736993184192E-002  0.228484439738410       0.935267035156219     
  3.553384120081730E-002 -0.703974060578847      -4.078129817299569E-003
  0.283233832848943      -0.818689130668562      -0.461487175630407     
 -0.494264995009789      -0.436380685263867       4.771722065467559E-004
  0.222060100658224      -4.294119433983364E-003 -0.372653181199090     
 -5.701469459338526E-002 -5.898348671979562E-002 -0.154592822705504     
  0.983634170375365      -0.148779141192292      -0.349411708895912     
 -2.704953054654599E-002 -0.311987616099146      -0.338833456827100     
  0.444335332726832       0.374399478679713       8.996174104777931E-002
 -0.413323923791730       0.480435718401418      -0.781747083122706     
  0.315154535604062      -0.403811849092516      -8.569329736575693E-002
  0.706588648071271       0.274841844760268       0.615537428592268     
  0.251900559781879       0.551148552984262      -0.106850803779758     
 -0.553671832171033      -0.114027264549950      -0.647654487484228     
 -0.534726252221059       0.857653657116197       9.216421869823704E-002
 -0.488400886887259       0.156305015878961      -0.488462895078459     
 -6.125516747092716E-002  0.376090360200319       0.202621394083964     
 -0.134610369753252       0.490375608497763       0.667190100076026     
  0.134257239755887      -0.862570184198656      -0.354943870264768     
 -0.415846835722245       0.327945133809510       0.197613318901961     
  6.516580541296980E-002 -0.729963702535997       4.369625152644595E-003
 -0.570987406796756       0.894996566267502       0.373957066258736     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.1485794172707       -4.16264910052919       -9.21604812490954     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.08367695575825        5.23767992320078        1.09796597104335     
**************************************************
     Configuration num.    201
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.188050918406136E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12743681550442       0.266328666298772      -1.240336496240600E-002
  3.545616856863042E-002   8.05319759277023      -3.253131094339317E-002
 -2.694874048517180E-002 -2.945527535565189E-002   7.74935625698983     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.31511803594550        1.23653004951721        1.08879263799744     
   2.29153417194517       0.946154729674512        1.15427359344857     
   6.40471778655725        5.18786119876355       0.964369710106500     
   5.88878290170539       0.688045337773797        4.97713914270389     
   2.26156152862107        5.18109883746061        1.03924223321647     
   1.81328834116040       0.588809519627609        5.01414234897454     
   6.06151746645956        4.74124455957367        5.00589055748601     
   1.89153724193726        4.67409375602240        4.93388342790067     
  3.248074376364612E-002   2.73967489428363        2.99105223526911     
   4.11941875160389        2.83724790035904        3.01767398772146     
   8.08163304084414        7.03008713944507        3.04941134605641     
   4.18170172796839        6.89458287727908        3.01987621478002     
  0.113251200916980        2.75764051602609        6.89618299837123     
   4.06659607331262        2.87400987711017        6.93000014694377     
  6.020693077489312E-002   6.81000839819420        6.86151635943507     
   4.15317785041486        6.95188546616404        6.96138029452010     
  0.379036398197835        2.34447859302868        1.12499327349562     
   7.79939726345911       0.873447315140750        3.36662272618079     
   6.25151127610540        3.26672976761477        2.50277120233920     
   3.69687821995400        3.22673337967070        1.04491338162895     
   4.44900456715980       0.973551536115570        2.76290678733786     
   1.99436731756148        2.46911515800834        3.40320055660976     
   7.86652969827905        7.31505729458988        1.08997158371285     
  0.363233581274787        4.90778816355484        2.68660961552200     
   5.99631493507576        6.57931141139003        3.39356742268553     
   4.41444322065195        6.64366895956015        1.11845340117151     
   3.69228956954290        4.66293231072075        3.31535918635209     
   2.25880809536987        7.12043096764700        2.85737374139760     
   7.91240001664460        3.44670948414879        4.92442231327425     
   7.78872443232373       0.848120519663490        6.48185314463691     
   6.29671997943724        3.16742108635760        7.26069078284343     
   4.71253244626370        2.72665798633767        5.05770169896476     
   4.45432875590986       0.918887037187581        7.26195442674380     
   2.04936970175028        2.37953737952687        6.64191537128590     
  0.371348052708540        6.45132644793583        4.94793807839882     
  0.352753641711764        4.85816305446161        7.09798401904451     
   6.06152014782971        6.80730462340361        6.69836208879206     
   3.93525631115013        7.28680193878990        4.97211670578031     
   3.82362717013211        4.82213933110145        6.64721088774568     
   2.22324488001966        7.04188982025411        7.14402940516735     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.853309185339     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.103250446061529E-003 -0.368024475136937      -0.248783384219938     
  0.443186486614177       0.198561653815213       0.150557364069968     
 -7.857701414895560E-002 -0.152336142985247       0.615575652548019     
  0.350028569792001      -6.604320163955957E-002  0.230994868062566     
  8.141177633313793E-002 -0.564735560767889       0.602225679884596     
  4.369040496145122E-002 -0.114010048321849      -0.607727552376776     
  -1.24294302904025       0.697962833843376      -8.923625191988076E-002
  0.804688356232474      -0.455155294530895      -0.319476735913443     
  0.479568270170953       0.201954488940761       0.299334946394731     
 -0.251299990220144       0.990030039136528       0.277511726840099     
  0.516320538003324       6.001676797155253E-002 -0.568443373379975     
 -0.922495831215423      -0.132886002732129       0.866333261492846     
 -0.371466929632065      -0.594451515267404       0.429585631838268     
  0.539912627835721       0.222431319523921      -0.103290504113155     
 -0.391409041702625      -0.511363925161443       0.246774777809173     
  0.204990418522905      -0.338225138522927      -0.982995621895530     
  0.116813858278823      -0.127212977380284      -0.388851005554819     
 -3.607483205367851E-002 -5.291918134826511E-002  9.792321892741050E-002
  0.254124445103687       0.123914075544849       0.778778752890234     
 -0.100762956982795      -0.745366405896487       0.394801885712267     
  2.248988750666473E-002  0.198046246700221      -0.275440741597219     
 -0.395265395681962      -0.392665591873398      -6.691509536931435E-002
  0.136209851220950       6.468800653742157E-002 -0.253040946973575     
 -3.456393765288391E-002 -0.144017489170912      -0.147928418566663     
  0.736273123774103      -0.139934412468977      -0.276702618712471     
 -0.113970493434680      -0.455102636454303       5.292450485384292E-002
  0.258539546294110       0.636580302604734       0.116602853269679     
 -0.115457610426714       0.343419505923519      -0.766141660664680     
  0.616429483227289      -0.476373984549404      -0.198339890877836     
  0.754029989989500       0.387200066374738       0.433888804758117     
  0.310789532262369       0.629090256710185      -0.152726899332526     
 -0.561293214945863      -0.190110353952157      -0.646693034023683     
 -0.536816956886573       0.912546627281359       5.308188601190102E-002
 -0.676552177843465       0.208416756566137      -0.304019046794681     
 -8.260411984382512E-002  0.429729408979161       0.173484981721139     
 -8.941173034035106E-002  0.199036531655363       0.565656773982058     
  3.840741133145998E-003 -0.975465746597291      -0.300703456267820     
 -0.363113451188290       0.103811192036041       8.673282079845104E-002
  2.094983727665044E-002 -0.368469105750614      -0.159150023739704     
 -0.356674902823968       0.770162280160413       0.398575368989346     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.9789866953601       -6.82422642300166       -10.4965417642980     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.53829520414432        4.65810573771114        2.01650627992259     
**************************************************
     Configuration num.    202
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.188050918406136E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08125820755769       0.281348077828955      -3.291878420077265E-002
  3.526046019348875E-002   8.05107184861373       2.132199999766052E-002
 -2.692354142067583E-002 -2.942773249521508E-002   7.74211003597065     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.26909986967496        1.20586124697457        1.03982202282365     
   2.33409763717654        1.01201351596563        1.15478058894060     
   6.47502888505278        5.19730490246001        1.20403829178505     
   5.90455373053146       0.772578958755453        4.87563898513975     
   2.29876818226542        4.98317498585674        1.10566283202650     
   1.81492107451256       0.649324703084017        5.00257735604884     
   5.88805453290140        4.81113533034816        5.06077534920356     
   1.94214905128634        4.60147067517764        4.94193934965184     
  5.261944415649534E-002   2.74535461937774        3.14447489922303     
   4.11161911262082        2.96743822964850        3.09766384725875     
  0.149511625518715        6.81238775804817        3.06194536608788     
   4.11245962678148        6.94134114578351        2.98674728280873     
 -7.419688412392666E-003   2.73441198593871        6.89547379638127     
   4.02422416256478        2.97350241933766        6.91902893331735     
  4.167982289103685E-002   6.77768283641185        6.93135574434490     
   4.08192587898788        6.88621967698901        6.93413582425881     
  0.164980407803591        2.41457226543512        1.14336293450951     
   7.74103675320352       0.902328324274007        3.26266128488209     
   6.11823223444876        3.46410961731076        2.78307012113638     
   3.73210500202221        3.18969567332258        1.00782620516142     
   4.43081678666504        1.04800091341880        2.71533858271367     
   1.97913652637222        2.46820697239197        3.41593703700470     
   7.67001918690450        7.25348789654712        1.10488054110763     
  0.441585866064725        4.92222773262163        2.82126223257899     
   6.01100474571431        6.66520115475072        3.42795549457505     
   4.34917885431595        6.45027983223882        1.15009496831719     
   3.72074038334147        4.66863425989816        3.35623303908559     
   2.17025573692073        7.24535894068408        2.76243278019181     
   7.84388456787221        3.48025038138376        4.94402210606969     
   7.65754878716111       0.869202812703220        6.47002553575984     
   6.10714003918068        3.35908450055790        7.16300914390484     
   4.40407867551739        2.74090500807989        5.05319323122411     
   4.44238220575263       0.976617690398233        7.17199131694968     
   2.00409866462165        2.48962677289491        6.77021597021378     
  0.484692326903905        6.56435205176640        4.98757618481994     
  0.372199983717604        4.95385116072874        7.22153275981449     
   5.91245446432550        6.67357925402175        6.68251511868367     
   3.84268091534667        7.34845726136018        4.92564628315290     
   3.75092421143234        4.89060610333636        6.62651479861467     
   2.16293172452122        7.20561494017558        7.20970731847603     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.821077406341     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.234316244096646       0.107722839894813      -9.551984122973434E-002
 -1.338719696755483E-002  0.119017300242999      -0.529813178329600     
 -0.623730420267746      -0.282848422573525      -0.634864493110777     
 -0.597850674987265      -0.657780644955870       0.490381914078454     
 -0.485982832787893       0.924140088078999      -0.283880940576821     
  0.357958870550657      -0.583164108054916       0.421269585305481     
 -0.250871928013251       0.625536330004209      -0.137665047809829     
 -0.478800926719221       0.383375342624873       0.594312817549500     
 -0.832894832155291       0.176099086381716       -1.23692811164312     
  0.416999725487823       -2.24382130531595      -0.908801098048737     
 -0.724224578890017      -7.484092920413354E-002  4.415318958744608E-002
  0.155801045370649       0.130107492100119        1.17596546883692     
  2.814659326140886E-002  0.201926055692353       0.701652264102465     
  0.842025218114674       -1.07700460371668      -0.338842934213310     
 -9.169733607626993E-002  0.252547283430551      -0.250482465503937     
 -0.340138023384878       0.840702414452071      -0.204066508812731     
  0.539720838098442      -1.947790944671829E-002  0.271696242032408     
  0.205979334250017       0.322563404787179       0.285963772798694     
  0.803174664675542      -0.785372940220236       0.418631980753508     
 -6.677823651541000E-002 -0.405591558506042        1.40288765646673     
  6.295508500116059E-002  0.305614749976061      -0.239261547296181     
 -0.211560045037657       0.149842562735495      -0.298261709961705     
  0.462752634720672       0.635761604919607      -4.648095434111676E-002
  0.349074012657364      -0.181852990626095      -0.421130408421711     
 -0.221662510468089      -9.437013086877653E-002 -0.343138504573959     
 -0.157908127681320       0.168897009360188       0.130072594408525     
 -0.568417069818120        2.47583217956896       0.195756307254757     
  0.456591457081600      -8.119613617115307E-002 -0.328497770388999     
  0.596338852856950      -0.412983464902813       0.252877986863387     
  0.564724881657469       0.367644774181649       0.535066887968154     
  0.556762754657862      -0.108405725682417       0.121820159499137     
  3.513503631592342E-002 -0.228084136540121      -0.417754657941201     
 -0.376475440658024       0.323941560790731       0.366548665550265     
 -0.759117823716404       5.710472181994278E-002 -0.732506491001459     
  0.101905110615780      -3.665412408418665E-002  0.165179208678008     
  0.146376331795257      -0.763937438840116       0.162247744320903     
  0.884634867516770      -0.256352390699157      -0.419576308444724     
 -0.133461297705311      -0.112403010113675      -1.344743739772498E-002
 -0.508795963899577      -0.492105651426972      -0.305982162651525     
  0.123630826278488       0.307413824704233       0.435288271451927     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.84376428021896        12.6263030916707        4.30818863384342     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.673561131452226       -1.77949416537269        3.53130819873094     
**************************************************
     Configuration num.    203
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.188050918406136E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07599352976485       0.284592650250581      -2.899105393305770E-002
  3.523864719962880E-002   8.05096854671843       2.749376119243232E-002
 -2.693794973560295E-002 -2.944348094489971E-002   7.74625327841557     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.25940355576691        1.21295720969756        1.04621718000918     
   2.34063675870555        1.02357566146966        1.15151914096059     
   6.47005998502990        5.19767792322499        1.22278312315756     
   5.90107830130164       0.773182430633412        4.88200845680067     
   2.30175831187828        4.97569858428552        1.11086648992568     
   1.81406792212001       0.654290783375685        5.00850070014781     
   5.87008050948215        4.81748415065265        5.06223486829977     
   1.93899385130923        4.59400602861266        4.95392210638112     
  4.779504939121513E-002   2.74834336209996        3.13958836336525     
   4.11069156589951        2.95221385490473        3.09825182175117     
  0.160166578696449        6.81107390522968        3.08472832160214     
   4.10673959995315        6.94757767403501        2.99798484643194     
   8.05916099838143        3.03762241734350        6.88231265329825     
   4.00980244216803        2.96397170340483        6.92165868931895     
  4.471251645020397E-002   6.78277241035708        6.92669800702879     
   4.09299599013210        6.88238762367272        6.94071888583362     
  0.167742460173868        2.43239950223093        1.13261672723204     
   7.77564784348683       0.925777760327184        3.27907267133135     
   6.10029408328203        3.45546551208826        2.79912844306112     
   3.75604274757652        3.18282765707993        1.03550370922311     
   4.41762987132119        1.07106346707071        2.68443584963688     
   1.98201401926013        2.47637762937801        3.43211566398946     
   7.66377562918519        7.23879390378023        1.12302309858917     
  0.426047876671099        4.90708457366600        2.84023681868256     
   6.03259259675686        6.66756416233215        3.45326647622130     
   4.33798105483040        6.46516356215453        1.17448354593365     
   3.71667762577011        4.65471846478813        3.35506015246853     
   2.16277801913361        7.25029271138873        2.75678122043458     
   7.82950555228277        3.48391574399083        4.97278520822249     
   7.66647158837299       0.879228068549790        6.47826256833154     
   6.10212601621998        3.35547118787728        7.17765924412006     
   4.41903211118057        2.76836923029105        5.05050924181972     
   4.42434847818497       0.990751186204092        7.17934893672826     
   1.99209655029921        2.46282041511516        6.79053816094764     
  0.503749435002664        6.56623564324486        4.99274390207417     
  0.366595862131609        4.94216346283293        7.21511908783470     
   5.93341278680854        6.67214020293375        6.68796240141202     
   3.83080396727244        7.34180197152078        4.93530437082011     
   3.75329513728860        4.90001715217200        6.64424073160849     
   2.13641053528948        7.21408788027310        7.22859706903921     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.850644003600     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.759642419003493E-002  7.836884713608154E-002 -0.179698742516438     
 -0.168293641818476      -2.985803903119473E-002 -0.534287526933224     
 -0.596114966015194      -0.249374625738193      -0.685626795822834     
 -0.400861441362964      -0.567838184073096       0.495338365056047     
 -0.506676683966088       0.969729937092888      -0.224669049139899     
  0.232611176328991      -0.544685688170836       0.446914008059385     
 -8.444264645428616E-002  0.515695233210486      -8.186263794630977E-002
 -0.491870266302413       0.371770475858680       0.499259196088968     
 -0.735238859571651       0.210110761854422      -0.863384558671672     
  0.282212883626401       -1.79030045245743      -0.884892189560467     
 -0.791013921033450      -5.909259754013440E-002 -0.212630312100343     
  0.141468779984458       8.826891395829761E-002   1.20598509120222     
  2.496018250067052E-002  0.114913750131927       0.629323426857823     
  0.978850570883667      -0.853500399275434      -0.115670808929360     
 -6.115372138421174E-002  5.044143493530329E-002  2.933996781279390E-002
 -0.627539413632777       0.919050900775236      -5.676142412931831E-002
  0.443455285880043      -4.130135033547084E-002  0.262474540098060     
 -8.580267530826727E-003  0.151708936188955       0.275534353638466     
  0.944562585711426      -0.800045583403098       0.340424051875244     
 -0.208086967551774      -0.277474523521938        1.04211461619711     
  0.200568980864863      -9.187150685735597E-002  3.636603256383747E-002
 -0.205565857993900       0.162236441565107      -0.353506578614676     
  0.413489491741113       0.764260891118956      -5.921908838136131E-002
  0.432103553705219      -0.101094989235967      -0.435227411438569     
 -0.459375902292219       6.244073170251169E-002 -0.395959348224963     
 -3.635668685421582E-002  0.114794634487506      -0.121460158976521     
 -0.605312286340780        2.55888589733278       0.223967959003325     
  0.566925280726100      -0.169399412272759      -0.233575064385728     
  0.615963108649289      -0.432930125776693       0.117239467974403     
  0.360287856260714       0.291200622676826       0.449500278817038     
  0.691038254631394      -0.106696991137777       0.138238164731377     
 -5.996800860141312E-002 -0.491302646191697      -0.352417066126579     
 -0.252750933156499       0.171270357741069       0.265906340107387     
 -0.791193103635293       0.243684641623450      -0.774756428810132     
  8.984952135804458E-002 -2.619546182924490E-002  0.198830094034401     
  0.217049901678541      -0.596288386132603       0.209988953700531     
  0.644440823097971      -0.107005139162721      -0.362585515627725     
  1.915731012282838E-002 -6.038659972948413E-002 -5.194915769415383E-002
 -0.563114304649760      -0.651948315522341      -0.276214550203349     
  0.457598397337345       0.198315589472632       0.363886455605733     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.1619110749650        13.6160522502795        3.63836642781886     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.722142621421606       -2.06788903150843        3.01547166703530     
**************************************************
     Configuration num.    204
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.188050918406136E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14921739068996       0.329325245737997      -6.828725511344164E-002
  3.564309361398677E-002   8.10657707151664      -1.885123605993070E-002
 -2.687655423917973E-002 -2.937637497885694E-002   7.72859844310703     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.40065330450229        1.22764623268264        1.08902516559090     
   2.36019420024096       0.976392057394591        1.05128192242149     
   6.49237161245692        5.26519746722105        1.15781421725724     
   5.94155621616781       0.641802003800355        4.94590243423029     
   2.32705285697455        5.12064765821806        1.09329998062673     
   1.74266475472359       0.592417703637468        5.06278516490532     
   5.86071375191560        4.93651507803728        4.93704296981120     
   1.89298422056837        4.60632857335764        4.96364180523855     
  7.562397380326505E-002   2.74884406312465        3.16537239836424     
   4.17050183278803        2.93030876827548        3.10882858865641     
  0.115635100063149        6.86147845178864        3.02911410865817     
   4.13122789529286        7.10872583073603        2.97417599395138     
  2.705077063494035E-002   2.74965347996375        7.02083319372438     
   4.07957785550140        2.87749399041714        6.95160219393993     
   8.13950969121142        7.12654251514181        6.83681779852838     
   4.05624983486973        6.99841657407792        6.84492072612069     
  0.437745300457532        2.37385743261452        1.05383096429247     
   7.91510735828075       0.983504722566111        3.29295296619297     
   6.33473986328448        3.35358481082748        2.68907971808834     
   3.54883229598310        3.20899797143761        1.13102924388640     
   4.49141652118924        1.01717250772200        2.70966232209833     
   1.99874231668149        2.55894635331314        3.54938590626038     
   7.87795502933087        7.44017403376986        1.07148071485749     
  0.374735797296514        4.96232600454648        2.70437899065921     
   5.93316202955040        6.71988715711943        3.30146495525943     
   4.26137275601309        6.74102414704038        1.04387312412773     
   3.76963905892199        4.85126345842691        3.32987226652193     
   2.22147232184656        7.27125438985066        2.73299291918082     
   7.91403402939706        3.52675921241490        5.02111087568262     
   7.87998675740006       0.963854451205940        6.55229140907233     
   6.24984127075710        3.40656260593935        7.32660509444958     
   4.79159774513408        2.69447549664913        4.96117837784248     
   4.43757042524616        1.01872033478911        7.28011969448832     
   1.94153062841298        2.42545726749232        6.55088958758533     
  0.300736307954156        6.62858664290428        4.99191238465028     
  0.389785574099363        4.88882470942706        7.14657041153261     
   6.02415500515376        6.88647662917393        6.55213011080379     
   3.82273636099647        7.39538927458157        4.97038985528660     
   3.71456585243954        4.74474871284615        6.51961497152517     
   2.16582865563713        7.13344329340725        7.23640768303476     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.928157293507     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.196157181499648       0.556564398512364      -8.099234788367325E-002
  3.502789480845554E-002 -5.352608396397585E-003  0.553559696758737     
 -0.342787273409583      -0.156466230080317      -0.387839598277013     
  0.607913212638030       0.526803122892895       0.101377494173487     
 -0.623647142038809       0.552965072124092       4.717531267821067E-002
 -9.071305031154492E-002  0.250495688069310      -0.491295154611998     
  0.289889462920539      -0.752728540988024       0.504185089711047     
 -0.425367052899590       5.270751904462131E-002  0.296923541061069     
  1.916632810356891E-002  7.236316781186798E-002 -0.258677588502316     
 -0.483086900760334       6.042581828948471E-002 -0.749306878409533     
  0.195779052205375       6.242072160062694E-002  0.279832088027312     
  -1.18962842865740      -0.719085265020259       7.287325650258242E-002
 -1.393721637063890E-002  0.534432515035066       -1.69644957632566     
  0.452567293976981       0.527214079258440      -0.711197546452290     
  0.488490696675715      -2.651451722982106E-002  0.101435079619195     
  0.450330051525499      -0.164498619615249       0.634236770905766     
 -0.376502520878468      -2.616385080887109E-002   1.61940093597015     
 -0.395496608832579      -0.167394673927193       7.529111258119804E-002
  8.241644159439954E-002  0.183670706286661      -0.198034515893110     
  0.817637401855935      -0.828810550000455       0.285254167882087     
  9.414494936425165E-002  0.595066497230311       6.556121111206292E-002
 -0.338993768874674      -0.145348557015097      -0.333220367028235     
 -0.290303621418776      -0.241238069742730      -6.691436369683190E-002
  4.361865603908482E-002 -0.122111376002642       6.834770465623638E-002
  0.989535353778158       4.312029866264576E-002 -5.821460775211504E-002
  0.874761873240568      -0.636159947205948       0.122250332253263     
  0.320296084493312      -0.368810575735409       0.286874336857402     
 -4.998256911588923E-002  0.156908903767988       3.706336232123988E-002
 -0.185225300773682       8.556489584730825E-002 -0.476673935089793     
 -0.443618531170790      -0.277965275375115       0.177129606746469     
  0.206119018634324      -0.161143976413572       0.205115282506003     
 -0.742922641440060       0.160853328876080       0.236677103939564     
 -0.135883686297918       0.356231346194403      -0.131028019266768     
  0.233902060442492       0.134965344564016       0.311592260207679     
  0.290033808835207      -0.348551051683315      -0.671408117629515     
 -0.202714888932929       0.380779335578614       0.688853556173466     
 -0.369775951658621      -0.765142707798208       9.332406730946388E-002
  0.151227187824744      -2.530929254630510E-002 -0.236431994298793     
  0.328470896434038       0.175589600689705       0.232401217646397     
 -7.794808329043199E-002  0.479266345564117      -0.571561467119527     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.0626553803417       -13.5167934875882       -5.27856528688647     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.160180400996801        5.56027375600767        9.92704821239650     
**************************************************
     Configuration num.    205
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.188050918406136E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14969750517759       0.328339186081317      -7.429041064726140E-002
  3.564904960582315E-002   8.10689629964478      -2.016737415638694E-002
 -2.689839890874788E-002 -2.940025144749948E-002   7.73488007719303     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.40419706528154        1.23365590813266        1.08500813237231     
   2.36012457442190       0.980648105724910        1.04500700946273     
   6.49227861264872        5.26949096012034        1.15201039331521     
   5.94698568519774       0.650046222419082        4.94048309055410     
   2.32869160977766        5.11889322818776        1.09946761594309     
   1.73710406526380       0.588807379146765        5.06519308122218     
   5.86491969041207        4.92643456700507        4.93733453399388     
   1.89338006187476        4.60657142966432        4.95738017863379     
  7.791097656134313E-002   2.74575755167909        3.17742348170255     
   4.18413110608146        2.92468053259662        3.10808251390140     
  0.126011231922686        6.86585570764554        3.04509384384098     
   4.12117704658841        7.09430310495982        2.98834268374975     
  2.677895612390321E-002   2.74743057288086        7.02002016204073     
   4.07652579209233        2.87172685069625        6.95030929254226     
   8.14308299208065        7.11509403893398        6.83173996401759     
   4.05345662678697        6.99171640988483        6.85175911060964     
  0.432945405127132        2.36681404807000        1.05952645715358     
   7.91934606193485       0.950732777019123        3.28635380334243     
   6.33681739152642        3.35532304200981        2.68248163165306     
   3.52748661139738        3.21412418038587        1.13477542018389     
   4.45247306274653        1.04099770868714        2.70928508374288     
   1.96851966614545        2.57158974041073        3.52170600098714     
   7.90576470732672        7.44808852891411        1.05423243359320     
  0.379523819118006        4.95863463966876        2.71101348212820     
   5.94446305618548        6.74781979659991        3.30465060978479     
   4.25595085088555        6.73808161252234        1.01562463376103     
   3.78206464727694        4.82730772729771        3.31672467440291     
   2.22341135462433        7.26338038295315        2.70142942293101     
   7.92565063820282        3.53866168018532        5.03520259955173     
   7.86576107879997       0.928178358629911        6.56214388952467     
   6.24931332869512        3.39337948207036        7.33483507128228     
   4.79435050412395        2.68428924682253        4.97159386000008     
   4.43938189547435        1.00730564893433        7.26939452461559     
   1.92781661364757        2.44067613571339        6.55783581890399     
  0.311603096628513        6.61941757472140        4.98727040143612     
  0.360778584651100        4.90868424894396        7.16431099687088     
   6.01478214394069        6.89863903808635        6.53048902120001     
   3.79742085892240        7.38034970555754        4.98427911353546     
   3.68092579156872        4.75648551741321        6.53896207643699     
   2.16716092450463        7.15069649846545        7.24802349198792     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.926329818809     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.134946627524989       0.389541740280806      -0.151772362518063     
 -5.048813137687484E-003 -5.457569426917172E-002  0.586490224994502     
 -0.233822834663054      -0.105017384228221      -0.382337816585131     
  0.529193785320850       0.271597598507662       0.238495053667806     
 -0.759656002747760       0.657640276632056      -8.343573845091326E-002
 -2.219355807718100E-002  0.280283408626194      -0.365249441696039     
  0.279807953617983      -0.545225207311859       0.506995489895243     
 -0.402425828759463       8.942259274631206E-002  0.361439667605082     
 -0.106753727799317       0.145992400347451      -0.475914084406855     
 -0.656247284883442       0.127668117942968      -0.851050270800614     
  0.110449568789487      -0.311719929784244      -0.204105981532359     
 -0.998849716873547      -0.541948915016609      -0.199294763172138     
 -4.470767924436082E-002  0.521626579959015       -1.31311363911104     
  0.374734300343452       0.611311128857891      -0.556745203227410     
  0.409459634653613       0.117724594069263       0.217362666374531     
  0.371537416639273      -7.031084167826258E-002  0.466026065209686     
 -0.458375309615372      -2.661142239705605E-003   1.44957185187953     
 -0.422687110656500       0.314663291572928       0.215606314026701     
  6.422591806200201E-002  0.129063125889706      -9.353322139342625E-002
   1.02896624430194      -0.999987844722689       0.191563869861803     
  0.268488772063150       0.269431196292466       5.988502928345765E-002
 -0.111837416752851      -0.268631534864135      -6.101221506980665E-002
 -0.454291199749905      -0.270116412131893       0.183966373715272     
 -4.024109540026978E-002 -4.408169424976325E-002  9.736866105024534E-002
  0.754101996382389      -8.593137006233603E-002 -6.173431064020213E-002
   1.03325325271261      -0.644691553887146       0.621817458865456     
  0.341454532866269      -0.124813310434590       0.434278169037463     
 -3.258341274662609E-002  0.101395842990507       0.307752125027621     
 -0.320953359435075      -1.037195872283457E-002 -0.669256840959583     
 -0.352912960678129       3.405477598370183E-002 -1.061856640614745E-002
  0.153435565587634      -9.960817202560850E-002  0.161415521718131     
 -0.797433594451227       0.325850367998679       0.125384955857470     
 -0.158299795038572       0.509066651402222      -7.665444551318588E-002
  0.323529157525846      -1.798542766924515E-002  0.173750977080162     
  0.346998786798115      -0.344202684877106      -0.558566732732706     
 -0.129669696369877       0.174960416975199       0.634292901696577     
 -0.312002245796277      -0.938771192639955       0.115871400221655     
  0.164857400194620      -3.627577210445287E-003 -0.473274812508974     
  0.518698965441315      -5.010611907334492E-003  0.113183168871576     
 -0.127001843953872       0.423291219860830      -0.686141543680349     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.9722965822214       -11.2559730109213       -7.44457027735747     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.727353127898281        6.02141228619967        10.4728949786677     
**************************************************
     Configuration num.    206
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.192838604738786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14844180387272       0.358346818154522      -2.775364424775285E-002
  3.555302299437717E-002   8.12957927251813       3.634360705487204E-002
 -2.688167593367514E-002 -2.938197304765056E-002   7.73007123296723     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12206375449850        1.22268448666624        1.31915754010985     
   2.10003576628614       0.884311379394139        1.28296114946791     
   6.24370936514799        5.23771305949199        1.26059854219577     
   5.72114270275245       0.627606378051859        5.27910321744105     
   2.03325752080929        5.05088580040977        1.38207147210072     
   1.60327091219675       0.526488434418061        5.10698547068381     
   5.67653926419533        4.73386954217488        5.24054639132918     
   1.65442679035276        4.49915961528512        5.14243538958208     
   7.99037998691879        3.06885969997023        3.25052110607399     
   3.87432174748240        2.79969799029286        3.25276944455581     
   7.91701817693400        7.12105514237050        3.28388950629738     
   3.96991314617894        6.91300646595445        3.28188443147744     
   7.96002041957859        3.03355715142163        7.03777238187755     
   3.87206843549373        2.84804909952229        7.11437398806131     
   8.04888584863660        7.08685400405701        7.10388476417153     
   3.88647747323825        6.87740542582366        7.22294729309165     
  0.252848657111893        2.31782096510424        1.24761066675022     
   7.51375675930379       0.794323464532069        3.62382418746585     
   6.14297268512251        3.15936220947073        2.71797353992598     
   3.43063743408177        3.05851252258112        1.32172982377972     
   4.25154035442357       0.953269668639764        2.99073284481373     
   1.67054253928070        2.37929431849607        3.52422793422018     
   7.68247691604876        7.30535850984881        1.30164384442565     
  0.243245524301543        4.83232163502156        2.97224962606284     
   5.79894377502514        6.59689578996828        3.67819677822958     
   4.27111050590568        6.42017642431069        1.36227791542722     
   3.47810925225509        4.65365955198424        3.62010326110789     
   2.00684445146810        7.18557777587740        2.86504987660947     
   7.78031074625690        3.52776529676628        5.10850381591410     
   7.66579506217181       0.824709149144338        6.79568064959107     
   6.02928314881479        3.37210639229931        7.34484981314430     
   4.29724589208483        2.60794042031804        5.13363564241562     
   4.22483930098356       0.892534368579066        7.45384917913801     
   1.69208114559091        2.33402989423541        6.63122215282106     
  0.314245366084077        6.47820314305959        5.23681138433164     
  0.237689522789835        4.86828405755069        7.46019071065022     
   5.80650789792185        6.54526229690835        6.84658714143492     
   3.58086816172838        7.30117159650904        5.17697421022587     
   3.53625004139954        4.72084235973230        6.81509751325134     
   2.03694099240552        7.15570872682438        7.52375607743736     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.148267673307     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.284790972879692      -4.675029952737866E-002  0.138221059227164     
  0.123365279364650       0.399770464715566       6.407948068364649E-002
  0.562561972814666      -0.646222652875944       0.223908437154485     
 -0.375974933911006      -0.364508586344591      -0.475277057538044     
  0.173180850333037       5.061331198240527E-002 -7.715212371646474E-002
 -3.388355424517497E-002 -0.302060345075313       9.421941327939273E-002
 -0.552932995796175       0.242201614881912      -0.290197773259207     
  0.618276314121455       0.271716371277958       0.441517735552910     
 -8.499459987806066E-002 -0.403115885645958       -1.63289478023806     
 -0.100797993750962       0.422209741612852      -0.263160101808407     
  0.801500056604222       -1.11145796651906      -5.019723610470750E-002
  -1.14737055949129      -2.225260434453213E-002 -5.653827932422496E-002
  0.637980244332729      -0.122915128001339       0.250224391212331     
 -0.351032057083868      -0.166788035224343       8.556855808558056E-002
  6.548827991895248E-002 -0.168518494260324       0.258096991554490     
  0.379602069750103      -0.195538021754095       -1.04148258747378     
 -0.996954684036031       9.542857295881738E-002  0.222234319085907     
  6.301203932873828E-002  0.557799374214570      -0.245702722309564     
 -0.314647530541987       0.711857509483367       0.534446791413212     
  0.281327405463060      -0.112346428810677      -0.221882003546810     
  0.219656153978295      -0.390723463171347      -0.472383470332874     
  0.551801579710128      -0.189252088082765       0.361798644219500     
 -0.615980837868276       0.521729957686843       0.435510601122353     
 -0.537865880700180       0.457270372378777       9.608929296557255E-004
  0.499762996093794       7.904630892595164E-002 -0.186141650471044     
 -0.539457168261395       0.481643307333112       0.358063825909721     
  0.416150133931057       0.305822448771158      -0.336387107586075     
  0.537079243997525      -5.459073218413747E-002  0.402239303491845     
 -0.986656811792955      -0.377831244223158       0.636017845020127     
 -0.548415389586818       0.277512489445463      -0.236308787341714     
  0.505424723142441      -0.546522240094056       0.146592710180724     
  0.332822464408608      -0.262027371558816       0.738582566739574     
  0.300389666674607       0.429411703378800      -8.670152810901718E-002
  0.118432526277751       0.324915048667846       0.501621968572448     
 -0.331197465160566       0.295097962645182      -0.317848304302027     
 -0.195823973611617      -0.384223447458908      -0.146260448448854     
 -0.175281985148826       0.384753962240288      -0.135613535606283     
  0.557425636199200      -9.130077081471785E-002  0.484181467114956     
 -1.105910776409678E-002 -0.134139652747130       3.214906405080554E-004
 -6.792799412709991E-002 -0.160192566364333      -0.170024110481810     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.3850700955801       -7.64571110676525       -8.38932145983326     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.25550778844519      -0.276132628319747        3.00469225654619     
**************************************************
     Configuration num.    207
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.192838604738786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14871664040084       0.363941957304212      -2.662608877338178E-002
  3.557245446137446E-002   8.12777600190477       2.844222877003698E-002
 -2.688439351281302E-002 -2.938494339210197E-002   7.73085269764869     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.11323392190470        1.23094624609727        1.32599543264051     
   2.09181053988634       0.884229922983473        1.28612594257444     
   6.23870251214220        5.22981165868895        1.25731394897305     
   5.72483323205586       0.628363892512567        5.27723805648249     
   2.03372504610494        5.04463773457754        1.37243198933799     
   1.59795160134747       0.530791900349841        5.11256761178945     
   5.67945301838170        4.72827548560991        5.24813424779604     
   1.66201748525851        4.49500874234924        5.13992098409822     
   7.98866167004660        3.06602143037701        3.23622953441752     
   3.87635100006818        2.80639130766807        3.24594280324200     
   7.90400271201071        7.14138015916958        3.27793049199085     
   3.96529294635409        6.91779374948347        3.28075971905405     
   7.96081325389269        3.04376953156638        7.03696905197420     
   3.86776543036714        2.85098218603451        7.12673425986287     
   8.06068965921831        7.10909906606031        7.10069172168295     
   3.88659277106190        6.88848008290064        7.20903231258499     
  0.257751078364946        2.29718678546680        1.22512525516587     
   7.47973130679931       0.801252989242641        3.64591132729037     
   6.15982973197045        3.15303063194639        2.70653531519350     
   3.45463317952658        3.05398543254762        1.31154637051696     
   4.22555232560901       0.933113632527571        2.96939671082969     
   1.69029886444233        2.37880034053076        3.52926152063903     
   7.69227178792431        7.30218786979674        1.30595595477412     
  0.230708933048081        4.82376392734138        2.96492216862568     
   5.79397672792383        6.63578257792471        3.68289887658965     
   4.27917978322094        6.42037644846078        1.36387900995760     
   3.44476041364050        4.68061851189642        3.63607967139527     
   2.01182423267903        7.17301811751543        2.87204313610509     
   7.75621542003926        3.51838220913729        5.11453695145490     
   7.66068199632420       0.833173853638247        6.78953556170328     
   6.02372054713748        3.34085596484835        7.36490374291745     
   4.31850170761658        2.59518273968653        5.12107956373591     
   4.23693430406497       0.903520981562093        7.46964309353995     
   1.66254993338875        2.35807629502430        6.62501944530146     
  0.330200038543990        6.48611287480124        5.22051528870821     
  0.252602510271454        4.85677704722800        7.45789029152941     
   5.77879708063245        6.56055308203072        6.86316126820629     
   3.58261963882729        7.30535057484182        5.15743598697069     
   3.54782368318508        4.70520371656871        6.80567538335825     
   2.03842553836274        7.13491214727926        7.52038702660391     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.123024109394     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.231823718235729      -0.239056412073196      -3.563902694234173E-002
  0.316880482908491       0.168404702146965       0.134742915089087     
  0.611549345621614      -0.470591172269034       0.213691176356630     
 -0.481171153463014      -0.371378704306463      -0.350560583104924     
  0.122592109308956       0.186448534540391       5.970989031406987E-002
  3.373739514203718E-002 -0.341605998032525       1.641821425331570E-002
 -0.597517870370694       0.381230099518800      -0.297885574811271     
  0.315508273982364       0.302719127917329       0.461542407161067     
  0.248802403758368      -0.285663758227937       -1.30714827546424     
 -0.185015519382326       0.248608977792234      -0.175469129265586     
  0.916536331081681       -1.45082541725531      -1.152432106840432E-002
  -1.15442762364942      -3.491131461706123E-002 -0.172223406067746     
  0.408578634973809      -0.151683408995757       0.235279775120375     
 -0.127829221827541      -0.356801250933291      -0.154204200221868     
  5.905209242541050E-002 -0.546011664185792       0.284310131206610     
  0.379565336480202      -0.264954671989631      -0.789637979627091     
  -1.00148593201148       0.176405076586279       0.482552870363209     
  0.316838027991443       0.679244269717404      -0.425887310615803     
 -0.529599859719906       0.810774022074560       0.571031133538517     
  0.138912546816018       1.770591286549180E-002 -2.087638155438240E-002
  0.233557929422248       2.069458162894770E-002 -0.394006949546859     
  0.207581407857601      -0.175004256686370       0.237302420299831     
 -0.633671467926493       0.611005426255120       0.294480891529022     
 -0.538540484095934       0.458443556129417      -7.060152766120046E-003
  0.580576930778916      -0.197887830878476      -0.100831074439969     
 -0.628763576642446       0.432230471041776       0.252905921039515     
  0.773039192901972      -4.907003488869549E-002 -0.539465673535646     
  0.398108613991871       9.477660102322528E-002  0.241680082400340     
 -0.866116619884630      -0.328964243730441       0.412162139203331     
 -0.424180196340125       0.224209381345261      -0.171098241466217     
  0.541450821566023      -0.320144075701182       4.876912282458503E-002
  0.206408422262137      -8.588992720935998E-002  0.759030639002838     
  6.624427579028985E-002  0.360504626140759      -0.182813167820497     
  0.480844394688922       0.156131557280156       0.462696283517324     
 -0.438101050014400       0.297676972666285      -0.146270805088577     
 -0.385135381367924      -0.159462899364393      -0.213515805615578     
  0.129657342981558       0.217108692843350      -0.313336940271506     
  0.444384247412950      -2.026270233411756E-002  0.769507264145795     
 -3.347635190857126E-002 -3.741656731760059E-004  2.607375715044399E-002
 -0.115615193382299       1.093021752354427E-002 -0.160166688534391     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.0337052570765       -10.1887016110081       -7.22097228613275     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.72687635537863       0.509259005831665        2.24934729384783     
**************************************************
     Configuration num.    208
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.192838604738786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14933063389957       0.368959291073527      -2.589438809347096E-002
  3.559141618871779E-002   8.12645832219506       2.129236323992647E-002
 -2.688506322616919E-002 -2.938567539630540E-002   7.73104527983599     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.10516955813544        1.23804435785578        1.33246004796943     
   2.08434195952345       0.883520459584908        1.28968458534757     
   6.23520782973115        5.22080815617115        1.25464109159150     
   5.72793860130095       0.628661289955860        5.27470504322247     
   2.03469279523353        5.03907645228803        1.36282534135492     
   1.59265941938755       0.534456278767050        5.11747890342984     
   5.68193726275999        4.72309601562113        5.25520525303064     
   1.67037153894503        4.49203761684734        5.13801429253832     
   7.98932240569396        3.06171226739264        3.21657957054511     
   3.87784395300165        2.81297647684216        3.23882184103369     
   7.89578432952723        7.15547745148510        3.27293116641316     
   3.95656455269133        6.92311788562125        3.27770010879434     
   7.96550735182828        3.05364620878639        7.03618321124572     
   3.86380460259504        2.85202366735108        7.13691541844593     
   8.07249175892257        7.12857286858539        7.09805708956531     
   3.88855499471150        6.89926152631873        7.18956489895279     
  0.249659427247462        2.28044448947942        1.20960300882698     
   7.45224585955992       0.822376645057753        3.65908610629040     
   6.16563476178686        3.15736920558967        2.70430331021035     
   3.48031460718031        3.05038623253910        1.30438055113824     
   4.20546315640211       0.912265335076270        2.94001008464287     
   1.71401241879942        2.37402928484819        3.53828130730549     
   7.69157587351758        7.30735063391048        1.31340572991573     
  0.211315661883633        4.82303950845651        2.95658110301347     
   5.79736754089332        6.67466480896130        3.68364760656362     
   4.27769197126381        6.42817392381945        1.37083729820252     
   3.42184705646798        4.71153038283394        3.64374096128233     
   2.02522465704428        7.16274260871508        2.88360001850484     
   7.71869082388340        3.50537748484545        5.12640119772587     
   7.64939772455460       0.846165464425751        6.78253778212682     
   6.02626331136323        3.30398447783003        7.38330085599887     
   4.34062207060575        2.58004303799090        5.12266031929968     
   4.24988277729359       0.921430616680660        7.47855846663879     
   1.64358074182052        2.38347473464773        6.62348820606094     
  0.339406509009620        6.49970314314907        5.20346320827490     
  0.262947827584478        4.84319569094840        7.45104497382237     
   5.75180919143379        6.57893040427459        6.87431196336865     
   3.59093879016812        7.30863624995028        5.14904753455289     
   3.55860527402336        4.68880121100142        6.79518467601516     
   2.03848933030796        7.11566024238031        7.51499486732432     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.110410196074     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.188861860811886      -0.382450419793847      -0.196865797087619     
  0.496123028060203      -8.867743557926133E-003  0.164338917129785     
  0.554925697816298      -0.275473656244078       0.208737441769440     
 -0.527417820816449      -0.351012853600522      -0.237703116064712     
  0.123220542228488       0.302403439215638       0.150473183534918     
  9.393912550653589E-002 -0.357295303536661      -1.692864530936298E-002
 -0.633876804233864       0.480032277271933      -0.337707174025254     
  1.938024777534055E-002  0.318681841161235       0.466439606372201     
  0.378733474360382      -0.170032598898223      -0.871524145304490     
 -0.181321492367226       6.391308038391941E-002 -2.487439724851451E-002
  0.875753920230573       -1.46159204377651       3.845589352040435E-002
 -0.919566951951874      -5.764699968414164E-002 -0.181669525185708     
  7.170157182287450E-002 -0.200793259633461       0.234998436579922     
  0.110426955068614      -0.557158774528944      -0.373188542229773     
 -6.602700571159587E-003 -0.742133707481242       0.300777208251978     
  0.274879427007954      -0.299154437054335      -0.476004422991725     
 -0.873396075948267       0.223304475731746       0.716234228687359     
  0.618742207312200       0.583203539559619      -0.602672385564118     
 -0.615635950473383       0.868160164828155       0.581732625539753     
 -4.121888798961535E-002  0.152610285455375       0.155763067905729     
  0.200354934939326       0.377989717924537      -0.246492383361924     
 -0.134819839811649      -9.657609928378230E-002  8.928303741740755E-002
 -0.567997817981930       0.618555914920627       0.115717611701941     
 -0.448825075952048       0.372986123408760      -1.045444405804942E-002
  0.505661741729577      -0.429838194377620      -5.948666248400612E-002
 -0.613256926781377       0.317106113342734       4.934869419050075E-002
   1.00398330090171      -0.358331155869486      -0.652372537214911     
  0.155738155682472       0.222549688686290       7.511597600462123E-002
 -0.548434321690556      -0.264696409341993       9.270827170630352E-002
 -0.221007621362950       8.624665548686028E-002 -8.175824759249523E-002
  0.515375973247063      -3.413700871472846E-002  4.947182151105276E-003
  1.930522159751939E-002  0.119083478539859       0.571441166027972     
 -0.167800971695509       0.218274541821010      -0.231402058924252     
  0.776615766015718      -1.351463734724219E-002  0.388596424737350     
 -0.469787484099637       0.236426178722168       5.954044411328152E-003
 -0.513842329776861       6.351532462929940E-002 -0.223889481830007     
  0.476903206468888       4.138316348204316E-002 -0.423736833464640     
  0.287863135758612       5.230858412858734E-002  0.917455017738437     
 -7.865284826445811E-002  0.172277693694187       5.134321466426056E-002
 -0.173190179284735       0.167218668866698      -0.136938929968006     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.99641079774175       -13.8316273400613       -6.79889317429630     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.85010496471110       0.843422058850352        1.24963784207764     
**************************************************
     Configuration num.    209
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.192838604738786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14974004348912       0.372795965844307      -2.395637466433004E-002
  3.561069156778442E-002   8.12555527559408       1.457767084842941E-002
 -2.688482921460882E-002 -2.938541961904827E-002   7.73097798767635     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.09678095038949        1.24381801178962        1.33948182397360     
   2.07812903606014       0.882965380997431        1.29414219362121     
   6.23215745095319        5.21076674407921        1.25353047839073     
   5.73091844175997       0.627418197425933        5.27221268181621     
   2.03543127328110        5.03338971521717        1.35434075589338     
   1.58708301235348       0.537371827903265        5.12268470632773     
   5.68305000771098        4.71859156221854        5.26192044609706     
   1.67917636107796        4.48948224552466        5.13742192048787     
   7.99221199717642        3.05462791959029        3.19506810398315     
   3.87863809278930        2.81853430571070        3.23123113508892     
   7.89159002926053        7.16176852527624        3.26972755101245     
   3.94388158011176        6.92781319442056        3.27428072810084     
   7.97129351333697        3.06205048349221        7.03828008974324     
   3.86075061828267        2.85018884818274        7.14640481553541     
   8.08390659278716        7.14300250582223        7.09793448170330     
   3.89166936258566        6.90912666173135        7.16723329632793     
  0.226880202568549        2.26898202748383        1.20424275724121     
   7.43441145338549       0.853218426833454        3.66573274007293     
   6.16151117538273        3.17144381198324        2.71422522339068     
   3.50623926123285        3.04935849486257        1.30613040736657     
   4.18924974454709       0.896817579435610        2.90602302780894     
   1.73659758712524        2.36694109268498        3.55081838741016     
   7.68294321155326        7.31936077949270        1.32409087304766     
  0.186643207399918        4.82811838701259        2.94754581853005     
   5.80703185330759        6.70759190772675        3.68382320939199     
   4.26948117778385        6.44050480669303        1.38279701894917     
   3.41212229481566        4.73913828175608        3.64180804462504     
   2.04239936216762        7.15484105561388        2.89742556455094     
   7.67242797995643        3.48727551169920        5.13994504800444     
   7.63597025251582       0.858942643409179        6.77832720696519     
   6.03783409348395        3.26505390619046        7.40206283419274     
   4.36118203421917        2.56720118468198        5.13449533697307     
   4.26038487030207       0.944053928356459        7.48477944915610     
   1.63893188982869        2.40876291238154        6.62873480819029     
  0.342004076941494        6.51624117231697        5.18866960522451     
  0.268576005671599        4.83162951671911        7.43997680727971     
   5.73011300617172        6.59902786477203        6.87986029883609     
   3.60297208246788        7.31178165651980        5.15403975750569     
   3.56925034158262        4.67530314907289        6.78515530367140     
   2.03615837112377        7.09888871466247        7.51042940165503     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.097184328646     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.179285392840136      -0.469008531609189      -0.303164406062296     
  0.614834596171114      -0.127248192656196       0.166357781341209     
  0.442617963846280      -8.807148101523568E-002  0.232032708063158     
 -0.502445628571258      -0.293146484834990      -0.146213429561102     
  0.161572241074697       0.403957079906715       0.200782292588255     
  0.126117071243201      -0.345879081898271      -9.320234587992859E-003
 -0.658546167128960       0.530507660138373      -0.416297980647399     
 -0.206296136277457       0.331135261603844       0.440790831982738     
  0.269110498451583      -6.523325503332413E-002 -0.419666063842475     
 -8.673831349013851E-002 -6.948517955163555E-002  0.191953413111935     
  0.723579867412388       -1.23469907886204       9.195678534256382E-002
 -0.482913061020031      -7.968215600140277E-002 -8.601866205166248E-002
 -0.251242397791007      -0.270213211599189       0.220797989513414     
  0.311987942466965      -0.683086112387779      -0.559146798067391     
 -0.125796213287561      -0.774247516781432       0.309087338005589     
  8.781371998586238E-002 -0.311292957794771      -0.139479067870262     
 -0.598906709821979       0.223868281691222       0.858722430794929     
  0.900056652135830       0.333321623358263      -0.743698785095394     
 -0.594816603967163       0.859884900112847       0.542628185328110     
 -0.236291316634078       0.277234326718405       0.199277227908407     
  0.137169114265952       0.579235723923029      -4.830371463905837E-002
 -0.405825210464779       6.025432827282174E-003 -6.798668565240085E-002
 -0.454854506114938       0.558546981880993      -6.893476305434344E-002
 -0.286550286570197       0.248584089812514      -1.261773732525860E-002
  0.300325394139459      -0.587569587191122      -6.112550696710978E-002
 -0.531590479338176       0.172289541742415      -0.222136452452174     
   1.06409074646898      -0.564905037882880      -0.643254549973113     
 -0.156424155231601       0.326528535523367      -7.126627190517046E-002
 -0.102252435375552      -0.199350310381412      -0.159846984743900     
  2.010864670703943E-002 -6.683979187784544E-002  9.913576622784380E-003
  0.410181619540492       0.272415839509812      -5.969944873853850E-003
 -0.187894993788628       0.293394498372105       0.310894518650050     
 -0.376855746782570       1.008773707264545E-002 -0.247895343061057     
  0.925715937025796      -0.158531049374542       0.310790988733157     
 -0.431822800525142       0.124652130668299       0.110833722216471     
 -0.579564976231430       0.225159571104948      -0.184903223009286     
  0.802639640950989      -0.118021936582278      -0.458930401667064     
  0.119133812924009       0.110123586669005       0.883893614649685     
 -0.130440171844163       0.330724150176595       8.920738720330992E-002
 -0.199064504809462       0.299176852374942      -0.106446196640255     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.58627366112201       -17.4141421084092       -6.81707390761817     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.66197830105319       0.918975433235736       0.299917540164763     
**************************************************
     Configuration num.    210
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.192838604738786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05367533170674       0.369288424599791       3.372542850315403E-002
  3.513272138250133E-002   8.01935974024632       1.801700371034610E-002
 -2.692972802158148E-002 -2.943449452024069E-002   7.74388904962570     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.96404124528792        1.11078163999453        1.37699916842533     
   2.08065083064293       0.954812985314402        1.41164314067481     
   6.12286598392611        5.05499979808207        1.48629115795166     
   5.61973408311254       0.555242987261722        5.16985545507734     
   2.09363530162601        5.00660505987859        1.31739222294107     
   1.45831422900557       0.479842170358501        5.31168041483328     
   5.64204153248886        4.69008348149861        5.25318086620249     
   1.66096247852632        4.47383011014720        5.29174173684596     
   7.90208503394593        2.99163456576523        3.35149687007479     
   3.84150462954982        2.69994259753174        3.38630037177574     
   7.92482147842626        6.98278983438513        3.34525313979402     
   3.85258865404354        6.77719576435743        3.29299325169036     
   7.82028152342441        2.95798151345620        7.29527282461049     
   3.82291302512970        2.73582455171416        7.23168226714498     
   7.73292164425003        6.87804205342838        7.17324621928604     
   3.77422586808223        6.79602602065122        7.17452414994542     
  1.096031468786052E-002   2.10444519829580        1.40948263825566     
   7.59054064272725       0.806009772138420        3.68996802266699     
   6.03428098822344        3.26380264606123        3.12673870250986     
   3.50986927132365        3.03820838959741        1.37838052551379     
   4.13116566879806       0.815850348095440        3.04071729504513     
   1.71108739153757        2.22061453988829        3.79127226730436     
   7.45145077307231        7.20807508435302        1.42355941727386     
  0.198707482334337        4.75235858703954        3.03682961898469     
   5.78338862542930        6.54244845070227        3.70715479752085     
   4.13164309006446        6.49061142597814        1.35453884267169     
   3.45406745246227        4.64840071205748        3.57805678459443     
   1.96120293087239        7.06371627835089        3.03752081373072     
   7.73462650102610        3.41205504741200        5.29532749450631     
   7.36849904015107       0.794010143225488        6.80573273591731     
   5.88584194502074        3.17737466479082        7.65177905288047     
   4.16880973389966        2.55762215615241        5.31231852165581     
   4.14057192523842       0.833183199454771        7.39399731073065     
   1.53166212858306        2.28362183505222        7.05153032684013     
  0.188966804474176        6.33383584556586        5.22698839393350     
  0.190804329490779        4.63194518447890        7.46940889655513     
   5.69759498620171        6.47231972996056        6.88840373670817     
   3.49567042751391        7.10115326833015        5.26009579082720     
   3.33795283404757        4.59571473982890        6.96710433082179     
   1.86950961021652        7.04582509845207        7.57288836452370     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.066386714141     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.411637238156311      -0.143165203344671      -0.317360637256519     
 -0.323965264559441      -0.869990577002837      -1.964162175954782E-002
 -4.749300677891666E-002  0.198687958897142      -0.304046417728878     
  7.522986211061939E-003  6.923869065101494E-002  0.734751357639413     
 -0.612787169699334       3.264457384174613E-002  0.603318356997184     
  8.498209326652964E-002 -0.145120109132230       0.231318740305751     
 -0.102317779331615      -0.373674459165006       0.262335546556386     
  2.931163455399951E-002 -0.360212828855023      -0.431711437971431     
  0.361983449783754      -0.367698419721005       0.761837573066193     
 -0.625649369842695        1.26979608061122      -0.307148061432533     
  0.112294937390473      -9.113115121137211E-002 -0.216030033022275     
 -0.591584226960637      -0.109604076729468       0.674194295924614     
  -1.01868074104974      -7.174724625801919E-002 -0.343280045336388     
 -1.836591451094446E-002  0.165685174868304      -0.533706561286384     
  0.654856465070571       0.676200912025538       0.394381725760290     
  0.229462436005234      -0.101911383364451       6.952744330937594E-002
 -0.126808770432988       0.313782557160382       0.379570437144874     
 -0.678311466541771       0.293380603913154      -5.685098782767666E-002
 -0.600961370010486      -0.223654690681370      -0.185578552229639     
 -1.321130876196706E-002 -0.685707541608313       0.797538617905274     
  0.526129656407694       0.587733479735332      -0.158588561824589     
  0.172277100741958       0.736261800940368       -1.20589489798069     
 -0.164147619499219      -0.150804991334533      -0.266468031071525     
  3.252048031291441E-002 -0.432946201040546      -0.622154700223405     
 -0.472768419702632      -0.218499032860526      -0.290127143986699     
  0.162944081369085      -0.203408331000088       0.254722788765041     
  0.526470023679403      -0.271664481095890       0.161578899994728     
  5.881255641440573E-002 -0.136662093039506      -0.429254186211560     
 -0.959950658120861      -0.133029437095459       8.225232503994569E-002
  9.355465766268931E-003 -0.253054676163192       0.369955083589741     
  0.499222990129587       0.283231994801429      -0.343233064292900     
  0.347637128866972       2.980442811550465E-002 -0.240142711633332     
  1.268974353623760E-002  0.433408539587202       0.632311156779182     
   1.86405940580826      -0.385493340097749      -0.427267241129813     
 -0.155103331214173      -2.864794342363402E-002  0.447311826604795     
 -0.609277374415371       0.707265868217434       0.373833484473216     
 -0.140376466857770      -0.139781125651598      -0.237686864464699     
  0.319735745552289      -0.170661867574869       1.096020794739664E-002
  0.532059464843814       0.256353485525911      -0.177487173369084     
  0.329979656478583       2.525230904961671E-002 -0.177143923684887     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.7076650089428        15.7059251988667        11.8451997701503     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.29679782490215      -0.102244527666962      -0.209294575283168     
**************************************************
     Configuration num.    211
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.189703972396089E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05475380116972       0.365339612184434       3.558214392869508E-002
  3.511978967807166E-002   8.01801851710928       2.005273606558849E-002
 -2.694338460173540E-002 -2.944942131539408E-002   7.74781612387706     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.96770765241622        1.10162429174011        1.37624173076339     
   2.08227345366068       0.956162840834071        1.41780538909336     
   6.12031666753871        5.05131474699830        1.49481045448214     
   5.61069505555941       0.556522776463239        5.17238161256556     
   2.09624643898553        5.01079611546791        1.32370564389400     
   1.45984361514774       0.472544891838507        5.31989658438261     
   5.64626157137882        4.68535208524558        5.25792509717472     
   1.65424324095168        4.46997445625182        5.29618697069297     
   7.89680198521550        2.97653313243061        3.35178720591529     
   3.84392767467982        2.68524070662935        3.38366622542496     
   7.92697351271870        6.97501469598664        3.35853837641108     
   3.82225602517231        6.76586814490634        3.28288529436149     
   7.82846318879221        2.95846534626197        7.29234350237707     
   3.83264857457078        2.73302507985747        7.24875383256585     
   7.74319200055439        6.88371392422792        7.20388677511246     
   3.78403013119205        6.78359327093022        7.18569082480011     
  1.461937039792703E-002   2.11847130486984        1.40244860487988     
   7.55946535630302       0.826027620270088        3.67776671159397     
   6.05061883216314        3.26057054811882        3.11918202383570     
   3.51005445423739        2.99460100838922        1.39638101411986     
   4.15047704630972       0.815270722645332        3.04572441550284     
   1.70275859578277        2.22078498023733        3.79275619325929     
   7.45511845188171        7.19495350102180        1.43660170685356     
  0.196156934202516        4.77702344964521        3.03049254420816     
   5.78095855735397        6.57123546339301        3.71812613739130     
   4.13603407902991        6.51255167734659        1.37882804119980     
   3.44887112748443        4.64049413095309        3.58878813449403     
   1.98770620846648        7.04651396951974        3.07149328248140     
   7.73137121865619        3.37480033043219        5.31641569357840     
   7.35297373768843       0.803659956072095        6.79047586487928     
   5.88173172864337        3.17682237610799        7.68368940969669     
   4.19073686162740        2.53935998569838        5.33694665353206     
   4.13251196174938       0.830433875096789        7.39024823616296     
   1.53853250639285        2.28762241140269        7.06156216915311     
  0.198033041993750        6.32879826678296        5.24035700912318     
  0.161329692860713        4.63294229813208        7.45749450216544     
   5.68996034363061        6.47062915885292        6.88061829166019     
   3.53225307806243        7.07455826611691        5.27780682755578     
   3.33428227591339        4.59573084235782        6.96240583173870     
   1.87208264217403        7.04732024518983        7.56748249043060     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.037795053693     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.382532441397731      -0.100557501228207      -0.267232889215511     
 -0.346436955235211      -0.840414908252926      -9.084772669150790E-002
  2.181631058625246E-002  0.218790764906701      -0.313434997322551     
  4.946100534850257E-002 -6.589360674331701E-002  0.684023885470850     
 -0.655929445958922      -0.157190812813414       0.464613083410402     
  8.834264238841494E-002 -0.111675457061106       0.245465985608253     
 -0.154781300984873      -0.215997719029927       0.242338140518820     
  7.395665028958383E-002 -0.391305598219035      -0.412370091197582     
  0.498624963868445      -0.398195070851380       0.838783752212838     
 -0.583712090488778        1.34909870866701       2.870769141406973E-002
 -0.189771089892541       0.343958071234359      -0.137849078072275     
  0.455624041324103      -9.054874947864066E-003   1.34064668432505     
  -1.21631032792173      -0.156347540060249      -0.153861691803383     
 -3.515333837202993E-002  9.808386607335523E-002 -0.660974522802545     
  0.484570180621830       0.638390813364495       3.637168958043815E-002
  0.198975383765356       2.371305799690421E-002 -5.615179659754801E-002
 -5.253217199165948E-002  0.267123863051896       0.376289389378420     
 -0.321325952757823      -4.955872144602403E-002 -6.075708712993876E-002
 -0.824847677615746      -0.124519386556188      -0.117356719994265     
 -0.114579757077082      -0.333071540831668       0.677518114506004     
  0.303700976545939       0.522004237305432      -0.177799817434627     
  0.259926926832904       0.639431891818711       -1.16313907516380     
 -8.740903869288329E-002 -6.874281811643396E-002 -0.344229459180295     
  0.116168341584113      -0.809126420978295      -0.549432266859319     
 -0.518568947804172      -0.554224802886852      -0.387053512943308     
  6.684289570424624E-002 -0.347937124565733      -8.341225953827976E-002
  0.544794181056923      -0.336096126978944       2.161585219442727E-002
 -0.567403414911830       3.880096481358799E-002 -0.646946081856766     
 -0.935894889081398       4.934373107318389E-002 -0.127875859907959     
  0.231888166801832      -0.354164475185264       0.615090808607411     
  0.541313695818937       0.289742336695874      -0.428358984948228     
  0.206741779793552       0.244272265158478      -0.564235567516457     
  3.179967282056937E-003  0.375742233142671       0.755662969812993     
   1.86657981166853      -0.403439471306344      -0.454001830759549     
 -0.171758548619851       8.318830671562194E-002  0.377452630967986     
 -0.400732053937078       0.707683830082984       0.560948892977478     
  1.366780381486389E-002 -0.188205549867775      -8.480501800474861E-003
 -4.258478274393524E-002 -5.063011308059705E-002 -0.159289651189628     
  0.532478273719137       0.205387320673556       7.673736821415529E-002
  0.283437381247135      -2.449677170542664E-002 -1.048496494324166E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.1751184560114        15.1790672705739        10.8001787374647     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.44079115415113       0.325204386707135      -0.349388948023564     
**************************************************
     Configuration num.    212
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.189703972396089E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07343869358417       0.188914803725680       6.248701345024774E-002
  3.464611273384715E-002   7.95461632745392       7.651832051459942E-002
 -2.723460975883565E-002 -2.976773366677855E-002   7.83156057429026     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.81178414385609       0.724624695870172        1.61592158840787     
   1.99332907991892       0.571674954961415        1.55512917119400     
   5.96155066413436        4.61509554820199        1.75751005728493     
   5.56960010226049       0.422092850758428        5.36852064734969     
   1.79684772878590        4.51780856996822        1.63310836517905     
   1.50390949507273       0.227603265346165        5.58446918652400     
   5.63518403590001        4.41190032878605        5.62901575219010     
   1.56849808399998        4.25954422326466        5.52931097573483     
   7.85703233615433        2.56958558345708        3.58680602788941     
   3.69553473119782        2.59492971102236        3.65663724095608     
   7.88220086871946        6.55848090267206        3.63117809065147     
   3.75046324547263        6.52837627718405        3.60774618491895     
   7.79288141428363        2.56829294126684        7.56479582003556     
   3.78811948949511        2.54355230577805        7.54684457101861     
   7.77955305473985        6.60044191902255        7.59539643760981     
   3.72541550789041        6.53001727460087        7.56424415012785     
  7.310654563762327E-002   1.97479170638204        1.58155430444283     
   7.46704017491083       0.488521463971217        3.96102478497090     
   5.90718475592280        2.91727321288749        3.37432078731304     
   3.30066888783392        2.81833417204182        1.71282607764834     
   4.19671360266907       0.665122746303770        3.26006118510088     
   1.58764251878696        2.04767840854685        3.88094181295535     
   7.43333870715397        6.64361709810145        1.68782109429269     
  0.222803422139822        4.47490622990597        3.27699436233279     
   5.61920634663440        6.16045956490783        4.01034699250476     
   4.14962586830410        6.27555109588308        1.72337250215734     
   3.34663819637134        4.47825579485124        3.89714271260419     
   1.84838207562103        6.90637797523110        3.21895310471299     
   7.57052324208104        2.94772744730776        5.60950216697210     
   7.33542639959315       0.455990892328696        7.20432910947592     
   5.89035463646396        2.88377497807924       9.227167556873103E-002
   4.14747056463557        2.41021534398313        5.59143814101618     
   4.02278000501813       0.628059322401638       5.532975369777610E-002
   1.64995819584590        2.09637797876801        7.22815223822578     
  0.140666972653602        6.17911151461610        5.52778527056004     
  4.313385668112340E-002   4.42913446411517        7.71219748296424     
   5.72962055638296        6.26987885284703        7.20444930956200     
   3.49176916001321        6.84406906918655        5.58714042509102     
   3.49362402852194        4.46210527175659        7.18386340215342     
   1.68764419831068        6.68523759119394        7.84490587686849     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.662527345332     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.16943042978652      -0.326892801253918      -0.419405433163548     
 -0.117617104927907       0.770333459530954       0.169336393455813     
 -0.136325632786080        1.00689429858656      -0.471010018853357     
  0.407492253968153      -0.476796927152794        1.07741949283335     
  0.415936974818567        1.12462426348287      -0.816168186551895     
 -0.477542478442916       0.811859954947620      -0.521574444121658     
 -0.215450913772343       0.229299046881600       0.277855588339843     
  0.161311398737434      -0.430634607181241       0.687699796327163     
 -0.751368184256511      -0.338711715306465       0.643422563033760     
  0.214235430923953      -0.415379511094196      -0.312206017134347     
 -0.367636791017147       0.483785691774275       0.122656803347255     
 -1.217013545199200E-002 -0.428988082080876       0.250403805440783     
  0.194520115533854      -0.256164038380581      -0.207591789187454     
 -0.609573729742413       0.280634821071450      -0.120488207044955     
 -0.677389638878843       -1.22742239250865      -0.310740499778702     
  0.740613442016039      -0.900354672245137      -0.160509519000349     
 -0.612393762174185       0.452335946122240       0.141584898115566     
 -0.191548300205851      -0.251069977389766      -0.542764799436297     
  0.323929638421915      -0.171655362335931      -0.228736740404389     
  0.807800952203412      -0.466347700641013      -0.322001543042077     
 -0.614590322801065       0.397762078601185       0.530977739772771     
  0.842290789863670       0.179295644375350       0.246149790216202     
 -0.355015038360443       0.637408649553742       0.518183045788895     
 -0.822941622799626       2.564317553374815E-002  0.549759969249026     
  0.391802077746568       0.207953842778045      -0.278561970350687     
 -0.334368170443187      -0.257675626401054      -0.266451077749851     
  2.140467144597945E-002 -0.405576328674476      -9.680076456053918E-002
  0.432002697393043      -0.832715584683700       0.755573346249445     
 -5.394565469208312E-002 -2.930878345893082E-002 -0.203476002460112     
  0.345963754367996       0.662158032524879      -8.020067046457222E-003
  7.612380083630677E-002 -0.179256402914320       5.980370924238190E-002
 -3.946707815203978E-002 -0.585883482987301      -0.412809198223940     
 -4.843405651356410E-002  0.439440916119487      -0.409864415327127     
 -0.250732326016031       0.100728355009800      -0.300217893051070     
  8.036885966717394E-003 -0.358363681801718      -8.328752999350048E-002
 -0.133981228664809       0.413024125970396       0.317840788887145     
 -0.212875685146176      -6.086501124288222E-002  0.125807116042261     
 -0.194441415750247       0.384085563511128      -0.374160254424118     
 -0.128561388654835      -0.358159768128487       0.428444373223765     
  0.829585833690751       0.211233904501115      -0.110146710203579     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.02091195686157        6.55158486553838       -2.69637507638405     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.06637316773663       -7.35795753494028       -9.63567084306597     
**************************************************
     Configuration num.    213
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.189703972396089E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07978343940417       0.184343745441337       6.035009438469072E-002
  3.463518376460778E-002   7.95191576445869       7.625157675234207E-002
 -2.722436912236886E-002 -2.975654053631601E-002   7.82861578581545     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.82719726438468       0.722025954707186        1.61910543177237     
   1.99895616662608       0.574638282227127        1.55933406107486     
   5.96754927194786        4.61050379501053        1.76878845324362     
   5.57704029992973       0.419792732512391        5.37022318954815     
   1.79381838270964        4.51151818700063        1.62527254687777     
   1.50225884601614       0.224513670308319        5.58199212938797     
   5.63832852515675        4.40687604295430        5.62517174772742     
   1.57194127436068        4.25266091378285        5.52654872688957     
   7.85779666679514        2.55620588003558        3.58443677319877     
   3.69551765844209        2.59220830261893        3.65281898912771     
   7.88889311049786        6.55676607094973        3.62113642709985     
   3.75461724731712        6.52889125284790        3.61015016395840     
   7.79091332039169        2.56431147038608        7.56453774155435     
   3.78552372627366        2.52391936633136        7.56156240897345     
   7.78084803474593        6.58755980371830        7.58638654230120     
   3.72746425949319        6.52654129475891        7.55235754070564     
  5.786292978753271E-002   1.97757968398149        1.57868147348263     
   7.47797878777753       0.472696331807933        3.94238678180702     
   5.90282648809742        2.90177676139447        3.36745942474647     
   3.29464494187535        2.81931833072762        1.71816766192833     
   4.18725220917130       0.680145891046136        3.29096849478914     
   1.59427844950904        2.05394633034176        3.89356497810979     
   7.42888164953938        6.63956656274341        1.71323317938289     
  0.212066790911756        4.49505785365947        3.27745818810289     
   5.63199627925940        6.13561306958452        4.00018737838608     
   4.15495376350498        6.28826078006088        1.72597671271390     
   3.35908635052738        4.50851356811924        3.89459944998856     
   1.85898278392738        6.90739000329503        3.18235594476455     
   7.56862949642308        2.93837609112794        5.58684905468445     
   7.35285814359126       0.448696045851163        7.19374068246967     
   5.90162556628260        2.87353362894096       0.100743462588642     
   4.13854062283347        2.40173099861847        5.57545498448796     
   3.98638045015359       0.587835592443907        7.85526076369086     
   1.63820794519863        2.08750345327969        7.21371032384915     
  0.134411535840477        6.17126338676879        5.53584978473175     
  2.156664990216698E-002   4.41723014924545        7.69409639925161     
   5.72724527638884        6.25377003340754        7.20010599333266     
   3.47895526416600        6.83014359281281        5.57924841199852     
   3.51174850741291        4.47728391381874        7.13430177750019     
   1.67506804216210        6.68918067295122        7.82210906786465     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.642009657000     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.970712151293032      -0.382795449410414      -0.307291341835045     
 -0.217554700439779       0.744627604520843       3.408784638706578E-002
 -0.184368753901014        1.04837723853812      -0.465811237596559     
  0.350740208403816      -0.424473035743680       0.998518110200330     
  0.283947493497044        1.24268903896745      -0.652298211391193     
 -0.455243363687109       0.822850086625384      -0.490420665344982     
 -0.270932352327328       0.157952433748041       0.263340650969246     
  0.190204283389389      -0.408122469030000       0.591600374331841     
 -0.667694866710857      -0.228887712050057       0.707135273728014     
  0.196509129488677      -0.170339406030291      -9.389978522429639E-002
 -0.336016433021483       0.387908266433168       0.356256789978428     
  4.172264009768709E-002 -0.481291632004382       0.154918546084920     
  0.251057371684674      -0.305042677419033      -0.409459594725268     
 -0.504229936647988       0.611172661169676      -0.610622477774641     
 -0.700375501132467       -1.18399640790407      -0.228441044763626     
  0.695771665020544      -0.974969188849266      -0.120249747681225     
 -0.484043318058532       0.400216403379641       0.210787137448025     
 -0.294784556011989      -0.130929930053197      -0.457722073175724     
  0.378904807894330      -0.195121325418224      -0.262263743193729     
  0.812927297054028      -0.493342631155493      -0.440261279041869     
 -0.410159070826475       0.170173921790517       0.197112829416511     
  0.678829531639004       0.222514559358709       0.100479480568860     
 -0.339163005255297       0.663633366120089       2.097216980501170E-002
 -0.638579326153679      -0.204772699731607       0.400416235488749     
  0.264069121090611       0.400058210969421      -0.234546996391859     
 -0.302571370153855      -0.240367656083338      -0.389544911560458     
 -6.730743924933377E-002 -0.783872211613491      -0.171355925100969     
  0.336714067168576      -0.929407673633149       0.961931837425751     
 -5.999734735385166E-002 -9.700453520927664E-002 -4.581732333046473E-002
  0.212963896286948       0.693858295750296       5.644690302964305E-002
 -8.305419360941463E-002 -0.259424049746290       3.987128800473608E-002
  3.107136181500087E-002 -0.571142471868976      -0.169167366085922     
  7.408316332094221E-002  0.361130736732999      -0.199204340330758     
 -0.219646976328816       0.202373583381834      -0.166288178116691     
  2.727921177554299E-002 -0.314717646343591      -0.271765034067014     
 -2.044020515654745E-002  0.478183914914673       0.460597112151023     
 -0.124350416962724       9.659272644649983E-002  0.173379075199756     
 -8.904692101784513E-002  0.466563761448983      -0.362151746762509     
 -0.226944231844188      -0.519154304066390       0.750824664444435     
  0.899552930544014       0.136037716643618       4.659614062237963E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.8971502761119        7.64352096273509       -3.36894585592320     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.08217688623926       -8.19160113670214       -8.80164749213313     
**************************************************
     Configuration num.    214
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.189703972396089E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08686053909334       0.178739092044234       5.861334859317921E-002
  3.462465956190348E-002   7.94992891863818       7.677295108864236E-002
 -2.721191046354033E-002 -2.974292308255539E-002   7.82503318476916     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.84578182329879       0.718088107138268        1.62255272108584     
   2.00474207696236       0.578747242105363        1.56355111075612     
   5.97414498218967        4.60697900019101        1.78014848429258     
   5.58597503739324       0.416561922485149        5.37364777864464     
   1.79172301270771        4.50847818686408        1.61654123978648     
   1.49998714958010       0.223066078172533        5.57836020165774     
   5.64223321029792        4.40208724951146        5.62261648943121     
   1.57613763075158        4.24512430839531        5.52443755842718     
   7.85561450595520        2.54225135259122        3.58472742956502     
   3.69846946177691        2.58835224713605        3.64864682494906     
   7.89441602295875        6.55714159262833        3.61335355829026     
   3.75922412460665        6.52730249953986        3.61319302796784     
   7.79026020396431        2.55881843544610        7.56391738536945     
   3.78016636695878        2.50681170868315        7.57400892776999     
   7.77921227497633        6.57024570008392        7.57643565026807     
   3.73284103074780        6.51811432275013        7.54046572697135     
  3.550834286137932E-002   1.98531982881365        1.57945920570793     
   7.48564024466415       0.455814544855071        3.91701717271507     
   5.90578748036441        2.88402053832511        3.35820101819947     
   3.30224321747363        2.81184961012323        1.72064863868792     
   4.16973381463339       0.694790711972964        3.32829168709939     
   1.61105775090037        2.06291213730864        3.91158179557705     
   7.41976504452308        6.64545339614671        1.73951054839678     
  0.190751416347240        4.50958499300835        3.28424709317434     
   5.65016680105917        6.11550793577379        3.98830076890332     
   4.15775218619527        6.29576951678455        1.72016217146922     
   3.37059754374654        4.53368162328038        3.88810387329445     
   1.87391669984139        6.89434409032915        3.16256117602935     
   7.56547170695638        2.92515583846223        5.56415422688781     
   7.37406322817827       0.451266309606083        7.18279420485193     
   5.91156192027246        2.85841434241463       0.111277708578687     
   4.13163615264393        2.38413409221826        5.55710497551564     
   3.97822828424248       0.580848713351732        7.81832661470652     
   1.62373592064721        2.07921868725876        7.19466129777651     
  0.127396153073686        6.15863454179417        5.53985040589200     
  4.996577171095792E-004   4.40939776101554        7.68126626293656     
   5.72717250637582        6.23848074472209        7.19987132787168     
   3.46650785846534        6.82316485591702        5.56965677735786     
   3.52730176834151        4.48608141223092        7.09661841648711     
   1.67129030836223        6.69628713530154        7.80127078316389     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.662540015452     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.755702861189154      -0.387712947519860      -0.208286183831298     
 -0.309999121162802       0.643406995903382      -1.934280357285405E-002
 -0.208066830958945        1.05571651111098      -0.453625353034099     
  0.277997395872544      -0.356897207149882       0.920222838316098     
  0.180539393528437        1.27059511544578      -0.396057731696294     
 -0.416898435919116       0.806632037876516      -0.460795067936450     
 -0.286065677756747       7.427636467853650E-002  0.202450520886459     
  0.186470383771409      -0.379829951945626       0.436780566824345     
 -0.438020406183466      -0.119220762158871       0.760922026938527     
  0.169228999687959       6.293183457449667E-003  9.518420720233109E-002
 -0.300601209176275       0.187437776531277       0.569531408619879     
  0.133038126061519      -0.486441539929163       3.710813381515091E-002
  0.237288730823151      -0.363759673554046      -0.582984604852591     
 -0.331362325116794       0.803094138993805       -1.01893742386348     
 -0.650548395345841      -0.938891529868604      -0.177783297069083     
  0.620896267980851      -0.925103224992327      -0.102837713252609     
 -0.252767886536801       0.310719830628993       0.259397127579225     
 -0.352966358361415       5.365587535797676E-002 -0.331460173319574     
  0.341310751364582      -0.209873429337494      -0.258194503741470     
  0.680457387609039      -0.413269158252867      -0.521937438711186     
 -0.183167387250481      -0.125338217250872      -0.183157562857297     
  0.353343830497464       0.267400721347019      -9.373417318801235E-002
 -0.287234373008696       0.631367801645293      -0.450783665051186     
 -0.377718068652556      -0.379379796694304       0.149503188737365     
  7.999437744402731E-002  0.538828408462998      -0.163269571558392     
 -0.281956057132952      -0.204797890913551      -0.425105995863775     
 -0.133234354387884       -1.10360998323819      -0.205014223769343     
  0.192553064305571      -0.877935295902995       0.971646719198815     
 -7.829683362054789E-002 -0.121242411873737       0.119487079172643     
  9.248575455868771E-002  0.546113986918549       0.121120011499221     
 -0.209698119680044      -0.278863078084130      -1.027162465072668E-002
  0.113620156635719      -0.435316242954162       8.858815217398662E-002
  0.154145937774298       0.192884324915275       1.701155599331293E-002
 -0.155338169215557       0.320848754706059       2.250698704393575E-002
  3.447966234149345E-002 -0.234798275136007      -0.393273773185606     
  8.539879720821085E-002  0.493601768135269       0.574624411393704     
 -8.604083081824991E-002  0.218706957199489       0.176279074665491     
  5.558205263109346E-002  0.462033180429133      -0.258507134061115     
 -0.327038707739781      -0.575794192407902       0.964108908857312     
  0.914914406011806       3.305195348692049E-002  0.219275611452748     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.7439096099007        7.77019101253030       -4.33926549901690     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.81803875713634       -8.56857464019556       -7.81875822717683     
**************************************************
     Configuration num.    215
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.189703972396089E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09391728718047       0.173470315302537       5.649687419842347E-002
  3.461626363430167E-002   7.94726505440469       7.582083528538006E-002
 -2.720218318889528E-002 -2.973229106231254E-002   7.82223601817107     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86532279365334       0.714199194278432        1.62536889618867     
   2.00976043286015       0.584345387954602        1.56706733327567     
   5.98017962138108        4.60436876004639        1.78979643579408     
   5.59566566388177       0.412546253047389        5.37921341599224     
   1.78949634605615        4.50756538127890        1.60610537133103     
   1.49725629104637       0.222914352433050        5.57490530239260     
   5.64531225444533        4.39700983293370        5.61947193316445     
   1.58066835437289        4.23670323372933        5.52227776949066     
   7.85053582833324        2.52832764423417        3.58626468521947     
   3.70241321093784        2.58441578464222        3.64422472913449     
   7.89819737301661        6.55826830006083        3.60680820611027     
   3.76466723568765        6.52305792989247        3.61529446422104     
   7.79209304720897        2.55289964005304        7.56044031609366     
   3.77431010043411        2.49387704631993        7.58241908310277     
   7.77489074524187        6.54882574909199        7.56412938497063     
   3.74057390691311        6.50318509671245        7.52817796747422     
  9.424277880952790E-003   1.99802132540687        1.58642325999812     
   7.48905745046095       0.443190297209356        3.88732007692417     
   5.91343816887157        2.86468976887308        3.34634300336289     
   3.32346218312823        2.79678512746925        1.71945648277092     
   4.14774476176130       0.706879975467532        3.36715871919783     
   1.63113180200900        2.07639971075903        3.92867621224652     
   7.40544640736527        6.65956629463490        1.75750267744032     
  0.163501160710255        4.51700372744457        3.29232059969185     
   5.66963116158790        6.10383493992318        3.97517505759405     
   4.15739200947392        6.30059085155175        1.70565681523769     
   3.37992969874420        4.54954137030085        3.87813284880701     
   1.88695971137282        6.86650364913826        3.15827077633749     
   7.55987016453497        2.91068702728593        5.54486100508115     
   7.39790335068070       0.463606858886872        7.17367955464184     
   5.91815504934694        2.83990733306078       0.122292110930665     
   4.12673326093389        2.35858337828261        5.53810150909432     
   3.97091939294295       0.576390312347474        7.78085700988070     
   1.60594408514056        2.07677589890234        7.17762773163933     
  0.119370008769568        6.14072366811164        5.53536496344949     
   8.07438076507450        4.57956326382554        7.73314576520372     
   5.72405438263758        6.22323808784451        7.20203608784254     
   3.45695110164278        6.82179270098868        5.55654768325783     
   3.53490663227425        4.48690041151052        7.07350807730236     
   1.67632276398859        6.70312345912101        7.78340532404184     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.708574259930     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.551400131509853      -0.347451825676932      -0.154333978793619     
 -0.386415588921284       0.440151979210806       9.120477834265246E-004
 -0.205035259474066        1.02015814213640      -0.465158887216460     
  0.198116265453060      -0.281961815070715       0.858652429179256     
  0.133678723021272        1.22357771574999      -0.126132775720281     
 -0.364558494798914       0.758806726828977      -0.423048156080329     
 -0.271522103582701      -8.538556814052306E-003  0.142583202604146     
  0.144238735899433      -0.342388397123474       0.272362019014776     
 -0.166692273947615       1.172876753653224E-002  0.780208896114370     
  0.155463750456912       9.851937057191699E-002  0.227969349792708     
 -0.263904433178692      -7.902741952108472E-002  0.681046945568751     
  0.194750425430684      -0.453224329204600      -0.104450058202697     
  0.106263064501894      -0.413634400276218      -0.642822212818112     
 -0.136307487305702       0.868181345184400       -1.32015452899804     
 -0.539666089507831      -0.543724765578803      -0.131814885524968     
  0.496580707446706      -0.748594150266998      -9.685991952324545E-002
  3.849807680498184E-002  0.202555256114331       0.231371961556628     
 -0.360394394308039       0.239907132202922      -0.164106425876600     
  0.225775794646399      -0.203484585716471      -0.210223133668563     
  0.438835001698749      -0.257187632729933      -0.555275985997652     
 -1.331053806501966E-003 -0.480466378182677      -0.543374717227416     
  6.789650392027100E-003  0.276148698021903      -0.258908954925393     
 -0.196889552367829       0.533947382249794      -0.760299987723607     
 -0.129058310968570      -0.472395495117280      -0.123428123193483     
 -0.115308592840301       0.599463007357102      -7.148399228128706E-002
 -0.270109380790350      -0.179457858182415      -0.310419167831490     
 -0.139009970164700       -1.27233373381128      -0.204501132016882     
  5.486450899640576E-002 -0.671813278616565       0.803457469320552     
 -9.419571882038542E-002 -0.108958406301017       0.251994949734720     
 -1.081949252269961E-002  0.259806334614440       0.155848333887555     
 -0.272052174503445      -0.236707268522926      -9.667152899857939E-002
  0.186005379903826      -0.203342973917422       0.337156141287600     
  0.189134216655848       3.609019404573292E-002  0.214784332315458     
 -3.428720968693347E-002  0.410321511682268       0.203214895258434     
  3.722671820841601E-002 -0.118898236824207      -0.435190015197832     
  0.173686690961432       0.447247114228480       0.630818551973745     
 -9.860397718955667E-002  0.293984267763359       0.123778180706625     
  0.198310062953878       0.376601569452950      -0.134401490270930     
 -0.392187621112430      -0.613082009243865        1.04448336430014     
  0.914223784234620      -6.366844387566140E-002  0.368351094620767     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.1991018072262        6.41044033462815       -5.30949104249848     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.61086116026287       -7.95884397928098       -6.68478644988484     
**************************************************
     Configuration num.    216
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.173744828529954E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05045577176520       0.306071338390308       1.391271311878550E-002
  3.510122153982793E-002   8.04318622516602       5.733338731709267E-002
 -2.704829898730880E-002 -2.956409389896188E-002   7.77798521095188     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.67351504322179       0.538099714440827        1.70296588442371     
   1.71115499019319       0.383755483873470        1.53419874835825     
   5.70471345586163        4.50410873624921        1.71403564522213     
   5.20012909032453        8.13038138402234        5.52761141419261     
   1.62924707173344        4.42042571622034        1.71456677497658     
   1.04085664514962        8.05646229418348        5.60558662891640     
   5.25715085490821        4.16064956368334        5.54188393577914     
   1.34519296294715        4.00046983219389        5.65485903055168     
   7.54719780250227        2.40593006765305        3.63360778727664     
   3.46832970515454        2.27041157298345        3.67603528789591     
   7.52888094453000        6.40409923012271        3.64431709002356     
   3.46414881523972        6.35812293410483        3.56032836794948     
   7.49285228303119        2.46098989390385        7.47189309744141     
   3.54501980493657        2.25210746218392        7.53952292963252     
   7.30854796470586        6.44234933853396        7.45561519291171     
   3.46837253592121        6.24324807888450        7.48815682267680     
   7.74181047250443        2.03434330109978        1.68656420196392     
   7.11062809466573       0.339257404357863        4.07929081702386     
   5.56315021094234        2.60525861727727        3.50542037232344     
   3.01135435837254        2.55126888184064        1.72296635873886     
   3.72775368975455       0.344188208129557        3.16473750199179     
   1.34630217716550        1.78884562524474        3.89404970559402     
   7.05995266051371        6.50346385005952        1.63771897607102     
   7.82601178155310        4.48828844460538        3.38989268514520     
   5.50557000114989        5.95686525011415        3.92945803951770     
   3.72013903762443        5.89366967729301        1.73056244265745     
   3.13655080882961        4.19736597053364        3.90394092064251     
   1.39414523687236        6.69268502842763        3.30837144496553     
   7.37527526962276        2.81594504563225        5.55218131566520     
   7.11067980307391       0.294761561618664        7.08652467575897     
   5.60999295449805        2.77795312799404       0.151087174863253     
   3.92058937325282        2.14176541402936        5.57497515275814     
   3.84454952726065       0.416013697501041       6.329706273687249E-002
   1.33746880656781        1.82007283165268        7.15813520432091     
   7.98561208444703        6.26573027085078        5.64774513431784     
   7.86718446725906        4.54278202726131       8.905822166226245E-002
   5.37721174493459        6.12505518386160        7.07340126377670     
   3.26104159368758        6.65525182657596        5.55634033907337     
   3.13592938067098        4.21305992307601        7.23263872962077     
   1.60418033003282        6.60472282271038        7.74825683157890     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.540351178359     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.214209589918822       0.184643770290874      -0.212035742782742     
 -5.720759701027951E-002  1.181187656612660E-003  0.516706714190808     
  0.236273173335796       2.573736973966039E-003  0.635396026917012     
  0.631079934471809      -4.825127130892103E-002  0.325876159748160     
 -0.381356719506618       0.523822222340784      -0.139310763258185     
   1.10316229423452      -6.415152310278034E-002 -0.208547346867373     
  0.297078111383082       0.275390474007620      -0.202716346140068     
 -0.259298486649570      -6.223329232412242E-002 -0.384391620492899     
 -0.478212269766948       9.231646428733944E-002  0.115482998227510     
 -0.665881390475392       0.187014045117770       -1.12908011008133     
 -0.279705658829215       0.339433724594481       0.297627723391576     
 -0.330156233425554      -0.491853730787041        1.11864578490962     
  5.756742857557461E-002 -0.327602456536890       0.771805003417123     
 -0.678148492636261       0.752020093862824       0.175842636255139     
   1.69617097087818      -0.658722370617320       0.591149247378985     
 -0.333844518454212       0.607341410114191      -0.112395736999724     
 -0.247682958393154      -0.121119277329960      -0.108324423139470     
 -0.356997654189157      -0.568071157312888       -1.11486298701987     
  0.439421580852043       0.272238077123479       -1.02035059477270     
  0.561803109124922      -0.263784868300764      -0.489898413220363     
  0.570402604102554       0.284742908990217       0.572403302040385     
  0.385182258262031       0.383593502902482       2.227298889711415E-002
 -0.287727317246287        1.19188196274374       3.370214768976360E-002
  0.238456179135968       0.172288072153814      -0.211920056619824     
 -0.497026913972407       0.489600323071898      -9.337562767219955E-002
  3.492927890313993E-003  0.139406337330515      -0.758154309502455     
 -5.577376438210473E-002 -0.134235031804495       0.356946815381285     
  0.776650488087850      -0.792358931136003      -0.238049399891030     
 -0.554897023417922       0.259679692833452       0.356791233346480     
 -0.571492654411137       0.162775997203095       0.655786341415305     
  0.100253121503943      -0.491128315239440      -0.702574503098602     
 -0.419147730282768      -0.465279178872733       0.512872783704596     
  0.283738582450639       3.452516413307280E-003 -7.443740411768540E-002
  4.799508486898082E-002  0.389189432872068       0.365729798828191     
 -0.460566178290237      -0.971160720673189      -0.268245989221899     
 -0.182323019453780       0.285101192426819      -0.421844884080226     
 -0.476069700378356      -0.650696001053366       0.416010000764523     
 -0.354247835485167       0.131758666151958      -0.624688780623018     
  0.309936268409739      -0.706010450346640       0.129448200426507     
  4.211943176659183E-002 -0.261103632105172       0.517274286354046     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.20323449689823        3.20947801426125        3.67589349102107     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.98352790979599       0.599431943072956        7.13975211852888     
**************************************************
     Configuration num.    217
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.173744828529954E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05460238885119       0.296131568823122       1.212297343741319E-002
  3.510265552384244E-002   8.04507712529484       5.931691801894105E-002
 -2.703804300014344E-002 -2.955288399006198E-002   7.77503600824850     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.67415643916447       0.521485067112946        1.69963570662805     
   1.71456249908185       0.386984435536021        1.52550560463764     
   5.69984705173141        4.49200674439746        1.70714633084966     
   5.18756250827202        8.11786668700268        5.52658761954535     
   1.62854038287506        4.41696473716589        1.72402629541299     
   1.03735576441015        8.05248685973654        5.59920219179776     
   5.25619967579117        4.14502719995593        5.53801015593344     
   1.33907516840732        3.99695070016232        5.65584933064591     
   7.55210970343695        2.40245779405044        3.63351746670572     
   3.47998731104038        2.26950953283749        3.67780161859879     
   7.53193269733422        6.38893254619162        3.64323223623212     
   3.46506274560907        6.34579133018016        3.57691700972279     
   7.49252156087007        2.44111289428189        7.44318986665617     
   3.55551885160515        2.23535866105442        7.53239272320322     
   7.31477086477408        6.42870582469635        7.45730317446029     
   3.47304600805377        6.24210069531356        7.49150881221385     
   7.74717571596398        2.03130941697497        1.67529468740541     
   7.13050543587677       0.355284753189037        4.06119412381385     
   5.55082086505291        2.58796447377945        3.49679697695451     
   3.01537838204016        2.55742919052146        1.69226745015467     
   3.73002600465713       0.350128798192539        3.18421336009466     
   1.35459496347504        1.79474849598678        3.88179698032499     
   7.06056441708480        6.50007487404932        1.66403450331948     
   7.85569926324303        4.48990187048709        3.35715906597521     
   5.48444347623528        5.95601054748178        3.92534833692838     
   3.74416299637917        5.87521912026320        1.75455435267299     
   3.11758407499906        4.21536262815574        3.90683490223993     
   1.39774040956262        6.70069680739028        3.32652623067474     
   7.39263881650355        2.81531120133551        5.54452770515414     
   7.09855291522913       0.284074833959545        7.08673556422958     
   5.61198303873521        2.78403769000112       0.123134381551636     
   3.90194130983632        2.11472088342641        5.58131223387279     
   3.86289060010601       0.439317451881688       7.171883189882268E-002
   1.33636171797579        1.82165272528826        7.14065939238724     
   7.97748579263566        6.25721243803265        5.62563856647257     
   7.89574713177729        4.55151904096177       7.848376505546215E-002
   5.38939440672259        6.07965337448441        7.08837114254776     
   3.26324333781322        6.63845199316971        5.55793547378796     
   3.13983658590633        4.20853809485871        7.24829000850432     
   1.62636504365785        6.61284993956747        7.72998318276188     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.534212456398     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.338358873737858       0.237119178730516      -7.083151210987902E-002
 -0.144351975777580       6.034070889495848E-002  0.690268049296540     
  0.284776679455330      -8.939706890658688E-003  0.566269216907908     
  0.819864303195490      -6.645578685359944E-002  0.237520402443015     
 -0.254866705566532       0.477666711308384      -0.253515301797068     
   1.15071221491573      -1.418853501763020E-002 -0.298416139732610     
  0.179323396541366       0.336518508088372      -0.108031042119327     
 -4.783583371675035E-002  4.290356320187349E-003 -0.297164893671481     
 -0.376128987357578      -3.783912296866775E-002 -0.144719848461718     
 -0.902560545284960       0.221237759118069       -1.25822542458913     
 -0.252832438273847       0.512560750427918       0.248776170562599     
 -0.387358396872919      -0.438276708843748       0.974393711586188     
  0.108367429734922      -0.230380469068185        1.09355082685520     
 -0.852396006157792        1.35431712234500       0.220603508248193     
   1.66227110814777      -0.616536816234259       0.544050413695057     
 -0.164633314831861       0.319471224680680      -9.242404863209099E-002
 -0.281240688741396      -0.133010513308084      -0.166772827595837     
 -0.545027678648705      -0.778699512451210      -0.965059627005021     
  0.539695211296652       0.388771301598569      -0.911172832520822     
  0.607668442262149      -0.399236711824489      -0.266411783232682     
  0.562959059772205       0.145721580215669       0.463502825676682     
  0.323792082850112       0.403519853238867       3.258614750957946E-002
 -0.237352612217139        1.16121246624354      -0.175580017479042     
 -9.224545944009585E-003  6.634002306693397E-002  3.318366586206743E-002
 -0.402357952816484       0.431523128128450       2.665537879681468E-002
 -0.168176611626901       0.333999193184911      -0.954054245969702     
  8.750049597093884E-002 -0.405012320273135       0.382632472835826     
  0.940399132951359      -0.723386764898910      -0.374761995320006     
 -0.698792974576669       0.294398812887395       0.275809168387672     
 -0.516883644829253       7.282968014699538E-002  0.612420222418472     
  0.196170170064979      -0.491187861631778      -0.695606916954717     
 -0.286212806568438      -0.328950063502773       0.474336018537839     
  0.289106400662695      -0.538400280845015      -8.675261676508776E-002
  9.546861188486315E-003  0.275194074893591       0.391825770781837     
 -0.501737426600364      -0.947825801353845      -0.127600397176847     
 -0.294892694965513       0.222312084258472      -0.427496567665981     
 -0.605345743095649      -0.454062814109491       0.373085307322954     
 -0.293106391226512       0.233196750421091      -0.522667620333810     
  0.279239610210647      -0.759757784485978      -6.258522099842714E-002
 -0.137520231543798      -0.173637257380742       0.619989389089422     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.40507396161786        2.95627437280663        3.48431050812501     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.69848311439591       0.268772242643434        6.60619076542521     
**************************************************
     Configuration num.    218
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.173744828529954E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04114378856306       0.374470356609853       0.138854023608177     
  3.504522277109119E-002   8.02034901995499       4.455382398558969E-002
 -2.702374766311168E-002 -2.953725902647145E-002   7.77092525362887     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.53686818367215       0.501046042205163        1.73644964025852     
   1.47139104086309       0.104269584759547        1.60508441550948     
   5.71337272692023        4.46057575112192        1.87124131405941     
   5.26561518302235        8.15250503319635        5.54785585494688     
   1.59138249839759        4.23828910507418        1.61452795221720     
   1.24578763422957        7.78332779267130        5.67511240659021     
   5.02424543292559        4.00278784394765        5.65970588965225     
   1.17351975907501        3.73670240459478        5.49948079695733     
   7.45789824032335        2.33449873939949        3.67088442804819     
   3.32118166754594        2.08687444137599        3.54975160903024     
   7.52775943534989        6.35264615388421        3.69232145798392     
   3.35340322438856        6.11849781532036        3.60432730615282     
   7.31771887609112        2.25316765375844        7.54558005944764     
   3.27002919498021        2.05499096410327        7.47379395783843     
   7.38191280604175        6.26661080909495        7.56133078639838     
   3.52019896887617        6.19900740550592        7.64505323364568     
   7.65115690361121        1.92006764936812        1.77629196823535     
   7.09188314277393        8.22433057725896        4.07978507590419     
   5.42551113598519        2.53494307315070        3.34914357609934     
   2.96994233002869        2.24088176540457        1.67798441702319     
   3.69386947938237        8.17355507594612        3.27942799584861     
   1.31586759530307        1.71256594092770        3.92876666365770     
   7.14596354063562        6.62291724873949        1.73311391479094     
   7.75683951800324        4.55025776203570        3.37087339432951     
   5.18071389499278        5.79911816275993        3.92763524190523     
   3.71479831281243        5.61461402838386        1.73866952363065     
   3.00531221258480        4.00719057528868        3.76835839491589     
   1.47279504817256        6.36245710246399        3.28859685731890     
   7.23380182693103        2.78464365064443        5.62468795848259     
   7.14692830730813        8.26545690669215        7.30517943134532     
   5.32395635287867        2.51338558816434        7.72163605738972     
   3.67264772074768        1.87217341015769        5.44464603095883     
   3.72036832655881       0.259731423664942        7.78480339116308     
   1.35336381827659        1.62689266358870        7.19310575370135     
   7.91321646035095        6.08313798211673        5.69264095694217     
   7.77344755362714        4.29815789777242       0.173902803062413     
   5.41537783439982        5.82370823570064        7.28659082008139     
   3.27369697894127        6.55212317816234        5.66235840879215     
   3.01946187940459        3.95031767982609        7.14548079989398     
   1.48447144010965        6.36910154163063        7.73116995597800     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.544403485219     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.360560152454756E-002  0.139133777789372      -0.343689598460080     
  0.403644713171521       0.611590051180446       0.131249796363948     
  0.178659947312905      -0.541098707479797      -0.717379825022049     
 -0.173737849191072      -0.996230870337680       0.454076191731431     
  3.541769484476589E-002 -9.645888849429039E-002 -0.234220588847115     
 -5.576827899388580E-002  0.386759644311767      -0.628573179201304     
  0.255192546902879       0.426792148486552      -0.329928405572402     
  0.492750599629080       1.351444671811103E-002  0.283566378831879     
 -0.498853439943899      -0.174347178151455       0.694449677947326     
 -6.373594593176943E-002  8.681094847687114E-002 -5.717464821931324E-002
 -0.803785310670031       0.787153045542444       0.550764458933018     
  0.575954265312866      -4.619001132100375E-002  0.839965621395186     
  0.522365898879942       0.536896043400425       0.106250843313491     
  0.725996897150361       0.625865980332421       0.206332569588617     
  0.391417349759821      -7.517901362986801E-002  0.296581108134444     
 -0.557524442787814      -0.505841515910687       -1.19469051602572     
 -0.400152894784499       9.749615398431720E-002 -9.153065951834402E-002
  0.134039342286303      -0.265536475138348      -0.318012358160368     
  0.677585940048860      -0.241189869886247       9.500245176174688E-002
 -0.266296907535933       0.268026473236062      -0.366134653672683     
  0.233144808023686       0.261432676495796       0.138876755458078     
 -0.480123402553907      -0.156710527037367      -0.289707380943588     
 -0.279224125377669       0.139478317880916       0.425786198280151     
  0.205048265615700       -1.22189937773458      -9.036487005013509E-002
   1.06272585834997       0.182349179799523       0.205569005505633     
 -0.668140052008450       0.755022107987974      -0.970128330875739     
 -0.247413067937489      -0.218868544042486       0.739638037671396     
  0.421841731664349       0.123356731087150      -1.438222414596578E-002
 -0.780669501459208      -0.317984505142514      -0.519739816946307     
 -0.317581368247452      -0.289988004450634      -0.234389623239297     
  0.574615377375090      -0.178739543597648       0.394900035508425     
  3.447943514973338E-002  7.374383193435023E-002  0.538826007469772     
  0.167966098149516      -0.843615301633233       0.212416231827271     
 -0.716199057692337      -5.253357595741105E-002 -0.108567200671029     
 -0.382572745391051       0.148996508945993      -0.506442913713627     
 -7.409975075139569E-002  0.753644795628780      -5.086673459958499E-003
 -0.596496222194992       0.222974530494024       0.193548104262884     
 -2.276442884857049E-002 -0.143744177796358      -0.326163833963160     
 -0.279684109196041      -5.259097932159640E-002  0.108991054977810     
  0.619665692641129      -0.116630020696091       0.769378676721908     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.38888160918250        13.1078337799461        6.75727485903794     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.4805777492738       -1.06731611605927       -14.2387422029489     
**************************************************
     Configuration num.    219
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.173744828529954E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04290279909745       0.349868199577140       0.171478637398102     
  3.491698050956053E-002   8.02531012183466       8.790004187000469E-002
 -2.712346246025215E-002 -2.964624841669732E-002   7.79959915346649     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.57951521025798       0.454895436748845        1.74131566368479     
   1.46997824584548       0.130657153371648        1.59715455428018     
   5.72103842833315        4.43060198764427        1.94416457592954     
   5.19489267423825        8.11944099115749        5.62066204387005     
   1.61065524869149        4.21060170413251        1.65122920584141     
   1.23142953758098        7.78670644829089        5.73444837813458     
   5.05372136281207        3.97090898550412        5.74789444592373     
   1.20431763229775        3.73718608745865        5.54586718889980     
   7.42487119729036        2.25414272532146        3.72495531342760     
   3.26953853448944        2.08336897561587        3.58828829442587     
   7.50010723800824        6.34736556831141        3.73669701238724     
   3.38076516164227        6.06319257431807        3.66196273398243     
   7.34283279363725        2.26157574482349        7.63005286709830     
   3.36922991502977        1.99212786002613        7.51749156948814     
   7.36475152377162        6.24040707749879        7.67905074768110     
   3.47296001766258        6.16547126014408        7.68754832663740     
   7.63233123745497        1.84475392677237        1.82904758476125     
   7.17992829491859        8.20093893061324        4.14228676323717     
   5.51348968948516        2.46902278789411        3.35104364886248     
   2.96563840496721        2.21623651506237        1.63200950734169     
   3.80334433607336        8.13809123652947        3.45575048022209     
   1.19116501385069        1.71589744194658        3.99388391715695     
   7.04114982043208        6.51542777153407        1.75139933967690     
   7.75915627532117        4.38984872142305        3.48349112238796     
   5.28489787910617        5.83724851252905        3.96798944408951     
   3.64978456614570        5.72977399114549        1.68024115930116     
   2.95973759042079        4.03210282564100        3.84539142493273     
   1.51174619541632        6.42929678217577        3.29878268974127     
   7.00474607874354        2.68237148057540        5.64191034801419     
   7.09369087358233        8.20607308807180        7.41892122714912     
   5.27271092885005        2.43689542601763        7.87912427741184     
   3.55483297586527        1.84318922949408        5.41868637352993     
   3.75233214567385        8.15029941419026        7.84789528459710     
   1.41840642167721        1.59674185408804        7.17415612539461     
   7.78861925993337        6.01063980921867        5.74270385458387     
   7.78987833576168        4.34482473165849       0.248624392961836     
   5.40532258837078        5.85204760078235        7.49009503521101     
   3.21541137748673        6.53382077082450        5.68634904802372     
   3.05876860094582        3.90714655015500        7.10893999297189     
   1.63765761442198        6.32348874295561       0.108625761928850     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.426684430691     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.581972830361342      -7.765378700059297E-002 -0.235091944325766     
  0.744360638795504       9.987086993498473E-002  0.159092930280616     
 -0.183519731837705      -0.291163434070975      -0.788119907701116     
  0.455654409740184      -0.896888085036372       3.158180390793124E-002
 -0.272895729566095       0.311021864915072      -0.233729185016755     
 -0.354967009709328       0.204527231252466      -0.755023705882402     
  0.282319588781995       0.880414810579705      -0.443472798129022     
 -0.429528703190206      -0.204980736590265       0.155789200671831     
 -0.945510155401929       0.365714865009482       0.744932361948780     
  0.492312920012907      -0.544177320099819      -0.735789377824470     
 -0.238260449008385      -0.705718137977335       0.820637633780167     
  0.429119300800699       0.860456044294883       0.252112837393724     
  0.139588177977554       3.906308368827491E-002 -0.245553619069783     
 -0.494702203106987       0.634959378894785      -6.040481740151171E-002
  0.299524722605933       2.583421756261662E-002 -0.629882645650056     
  0.655422068522948      -0.534232549566220       -1.32306493964517     
 -2.072947837544345E-002  0.267125232337173      -0.319148805721938     
 -0.327246326522275      -0.167883851749228      -0.233665306349142     
 -0.168694117042935       1.969161542273303E-003  0.117900490941429     
 -0.214171729763587       1.819488401303580E-002  0.584601366300329     
 -0.227569117444219       0.787860375105036      -0.352129017738038     
  0.560770775183725      -0.312851873416753      -0.237554804355258     
  0.466466646828359       0.440183298242028        1.11922629175159     
  0.244875700967730       0.393809209510078      -0.511728651743161     
 -2.261126058872635E-002 -0.221236984241949       0.222143852834453     
  0.198682709337881      -0.461829874682434       0.970763199435880     
  0.194896243196938      -0.344833149300270       0.140776402806218     
 -5.019201447444521E-002 -0.416543659084243       0.317504253546656     
  0.434189423821481      -0.275571190714921       0.236231396291045     
  0.253597384999600      -0.277748740824357      -0.186513256185428     
  0.419319585656891       1.831392156164975E-002 -8.852568550743620E-002
  0.747010715845690       2.164379629692080E-002   1.44890781085797     
  0.184222448815746       0.368762677539158       0.301885073932656     
 -0.687398211447581       0.135808226114605       0.132003850020249     
  0.297845653397900       0.249675622046348       0.209750736627505     
 -4.160211667262404E-002  8.659098231717760E-002 -0.157661863111522     
  -1.08070919384842      -0.407203396087451      -0.828422496323452     
  0.252272099008425      -0.467239016107204      -5.874036018559024E-004
 -0.212278841180744       0.172468771636582       0.485888499217961     
  -1.21834775288888       0.252240285128274      -6.749551394056316E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.19647981023060       -1.25861974130415       2.693838344400689E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.8972770372819       -5.35838883814127       -16.8814791911925     
**************************************************
     Configuration num.    220
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.173744828529954E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04291852182147       0.344982301015983       0.177630309854491     
  3.489175410046985E-002   8.02750897610885       9.797748522208020E-002
 -2.714965111223911E-002 -2.967487290652871E-002   7.80712993930370     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.58837499117041       0.444575501485267        1.73842899906013     
   1.47355418651780       0.138812195645601        1.59544082173945     
   5.72224607091225        4.42324608584692        1.95731687743612     
   5.17986247815283        8.10863423590026        5.63829361994000     
   1.61432217127601        4.20526508718506        1.65790789840508     
   1.22617758212035        7.79073824868699        5.74683670858375     
   5.06211287571321        3.96774669422984        5.76548328453900     
   1.21145845918076        3.73745098912381        5.55693640728799     
   7.40887597199061        2.23861912324649        3.74823595871689     
   3.26024977532396        2.07716062904655        3.59026085355874     
   7.48771829925047        6.34461975848092        3.75316517382838     
   3.39215471858651        6.05931026347292        3.68154689146210     
   7.35091437139592        2.26465477192264        7.64714701649624     
   3.39024024335987        1.98629813056999        7.52611735092331     
   7.36644691737297        6.23721204933204        7.70009452577562     
   3.46522804959953        6.15095505467637        7.68116383000896     
   7.62226870250808        1.84338229680117        1.82129306503864     
   7.19619118571669        8.18695368234143        4.14699419702080     
   5.54063065460771        2.45402352681549        3.35751879032837     
   2.95234431422880        2.21216306211537        1.63452578858472     
   3.82153415822401        8.14963855685284        3.48887379966363     
   1.17765111248166        1.70896578237059        3.99456991112392     
   7.02761550047614        6.51032546767529        1.78307770414828     
   7.77364908582225        4.34868525225350        3.49626548260143     
   5.32342150577411        5.83945902588980        3.98625724562900     
   3.62974234017087        5.75697150243531        1.68248573921872     
   2.94943536430492        4.03712297163339        3.87548025151772     
   1.52897795583938        6.43294962031431        3.30834696163376     
   6.95751250268499        2.64432586897434        5.65654082497136     
   7.08526679933433        8.19153649968172        7.43845632280946     
   5.28262430325471        2.41784865467797        7.91567634336349     
   3.55034923419640        1.83932530596471        5.45475538559089     
   3.76455015564470        8.12427876825376        7.86902245199844     
   1.40918982874447        1.59867607630670        7.17320169705335     
   7.76740410785167        6.00274119225119        5.75811257878960     
   7.79149676094313        4.35773001940895       0.257039006352622     
   5.35404853236741        5.84868135887305        7.51684792035952     
   3.21983048633892        6.51528513233644        5.69834115871633     
   3.05660378315775        3.89720116055442        7.11496256203602     
   1.63726605679087        6.30997802891000       0.152990368252554     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.409064186555     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.613889561895024      -0.136118772510995      -0.219535222518749     
  0.682106082555206      -7.166213748396204E-002  0.192193889975965     
 -0.190402261049506      -0.189905084108086      -0.784092900194571     
  0.635334307151625      -0.834453559756605       5.485968673721370E-002
 -0.346101039218247       0.459438365689024      -0.173587216231281     
 -0.381326536890491       0.140346856518406      -0.758382909487836     
  0.192162066957568       0.945489931687255      -0.435590379691747     
 -0.528892847374516      -0.206698222127660       0.107401795502268     
 -0.652708731799766       0.358579643182337       0.462310421935213     
  0.597625263921868      -0.527270514220925      -0.292494915209948     
 -3.503865161804910E-002 -0.973739520045237       0.814823861616153     
  0.374874045781359       0.897259378996937       4.476454625277260E-002
  3.320553547653250E-002 -7.314114400243769E-002 -0.254418716621258     
 -0.712592489131434       0.452703118470524      -3.211817113501797E-003
  0.104337221506978       8.126027865461415E-002 -0.532939486651087     
  0.463093411464288      -0.490833108358250      -0.826075851436410     
  8.775743442440016E-002  0.241517685680008      -0.189093330009698     
 -0.386056122362261       4.032554967663704E-002 -0.150002526499106     
 -0.578410984185737       9.483287611996705E-002  0.101964208034415     
 -9.851049338656918E-002 -1.552061016469603E-002  0.630257520853723     
 -0.312231466353278       0.735989488784368      -0.365435913690968     
  0.671011415673779      -0.348090362324319      -9.112375171937889E-002
  0.521259984657940       0.342139305611456       0.864604110911051     
  0.136692244639993       0.650556351410969      -0.483952542360020     
 -0.344946439091671      -0.267643249143077       0.192871101337346     
  0.434995942304585      -0.654045065705701        1.15677063160299     
  0.360879764606206      -0.469306557507112      -2.052707713754249E-002
 -0.192689482719907      -0.403745128973719       0.428099211412696     
  0.652670492026463      -0.285146661903983       0.367229284909513     
  0.312665226087249      -0.336164100307681      -0.198371055086421     
  0.507447069798371       0.155844844541651      -0.143968176789633     
  0.733737703053294       2.642913484541883E-002  0.938175463765927     
  4.241939878144314E-002  0.631669465399009       0.209991054711341     
 -0.760764602755577       0.108630545202699       0.146459017738097     
  0.415570992837772       0.206110807331708       0.189258966981404     
 -0.104117365644634       1.810986023936885E-002 -0.172944457063707     
 -0.432828210758932      -0.519670026558629      -0.916809296846338     
  9.877838445887793E-002 -0.400188807525334      -3.900299722204252E-002
 -0.141789252552268       0.291454836461653       0.551610700150140     
  -1.26301299024663       0.358823585798805      -0.394283917276839     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.42228476015518       -3.82807144759376       -4.01050368564199     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.3718063225573       -5.10489127098155       -17.2912194894094     
**************************************************
     Configuration num.    221
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.178477130438890E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02364394058071       0.223407210607077      -7.480436989228115E-002
  3.570160502514338E-002   8.07057375573961      -8.141406993866428E-002
 -2.695719823684564E-002 -2.946451975376205E-002   7.75178835828583     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.49830766507317       0.276701845409569        1.65762861558182     
   1.67559300549743        8.10357883913961        1.48398928629226     
   5.43908679371795        4.17899294125277        1.33787497064820     
   5.28037276577589        7.77964282664875        5.44980072036302     
   1.53490335875572        4.16660648906175        1.57858579721042     
   1.12500914895554        7.74433791912328        5.44768671760261     
   5.23134190390058        3.71906381969089        5.30879649870713     
   1.18247722193248        3.66307611881488        5.47600967564181     
   7.35312292857609        2.01858132635119        3.40976980536121     
   3.33059144944453        1.95808815690083        3.50545584093945     
   7.34905077074335        5.98972179457511        3.39563165415570     
   3.29519810754394        5.95923554581835        3.46848695517786     
   7.40522084508454        1.98745252969550        7.25442432323442     
   3.40855395304748        1.92618035807687        7.35722247338032     
   7.35322861097730        5.99053922402443        7.32436137977215     
   3.38997020323515        5.83606823875561        7.26408680938501     
   7.76993485916834        1.57974428458911        1.56767147103935     
   7.08435352075587        7.79116121145791        3.78976621824683     
   5.48134490722579        2.29042508625035        3.10648188490496     
   2.99369901058256        2.16218262073017        1.52432849160091     
   3.72275338756092        8.09887934093352        3.21033143817143     
   1.20749262041839        1.57711144888427        3.85215012896483     
   6.93636067374888        6.16312334367391        1.47297510606650     
   7.62307369092978        4.07296475185187        3.08542803186981     
   5.12110368846508        5.64997613795993        3.85867610309093     
   3.56571496008270        5.49369093883000        1.46765447420833     
   2.77241397342665        3.88602816558749        3.73480494289042     
   1.47758590222002        6.29273901533543        3.11536792506446     
   7.10410944987749        2.33620483433789        5.27554647620128     
   7.10965455275104        7.95020180567108        7.07623160980672     
   5.45279710234095        2.24116805242312        7.61287883685136     
   3.91371411764202        1.71771251035804        5.51388940763443     
   3.78921500896723        8.06033487233481      -9.971981308746224E-002
   1.29994298126954        1.55593883119466        6.99771372718177     
   7.86581582478579        5.83490485696807        5.30487134116575     
   7.79413983281293        4.13197043435501        7.55077732015936     
   5.19688467239847        5.55362990345413        6.96673929506901     
   3.07444527345939        6.27751164739502        5.48063922932831     
   3.22040944570447        3.83647593018085        7.07746873285300     
   1.51867516821978        6.12115600127251        7.61604769250387     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.490948675506     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.443756705877057      -0.543466954886048      -0.605020751836788     
  6.775153685253596E-002 -0.300234819967041      -2.485795207447966E-002
  0.879025523459340      -0.411309651205659       0.850894622985730     
 -0.464866616482165      -0.449071057992192      -0.275599774120158     
 -0.637493948638359      -0.457335555896416      -8.483839934551070E-002
  0.111602014584198      -0.439505301132539      -0.726807346872463     
 -0.362557707275421       0.849206572588979       0.115439484802860     
  9.496845570448265E-002 -0.118209869040131      -0.227228345905556     
   1.24689210432993       0.185178575657953      -0.186204284875857     
 -0.513475197549322      -0.202429407015389       0.192221375924625     
  0.109135577516091      -0.718093342056445       8.227285749194002E-002
  0.668779150903019      -1.423419888270801E-002  0.566703014267692     
 -0.303566890517390       5.642026093746959E-002   1.03616654252371     
 -0.160421163587340      -0.425557297479768       0.360863496572859     
  0.620000203827861       0.490052744303078      -0.412562583472348     
  -1.14307340411039       0.737382645718241       0.771296138923630     
 -0.920213992902895       0.141699930806106      -0.503265396968616     
 -0.589991765870708        1.39087889527335      -0.168421411644593     
 -0.676026488043464       3.961538894854449E-002 -0.329492377203830     
  0.177603651761122       8.258464561301844E-002  0.172286005552881     
 -0.116014984174715       0.128529408927975      -0.215536020569978     
  0.621758066860636      -0.542795380051489       0.273498744792385     
 -0.269429216503754       0.522534430902741      -3.196760456686342E-002
  0.140952793122118       0.889117172647931       0.142424676190821     
  0.631148779228180      -7.342875723745543E-002 -0.409524663429195     
  0.192914930426510       0.630604197743271       0.639935808251229     
   1.20239566625172      -0.626207310154446       0.127633408600629     
 -0.307134024133377       3.841531853208968E-002 -0.186525963683426     
  8.310388112395983E-002 -0.169932022921341       0.978396828540300     
 -5.379203559784915E-002 -0.416230536854200      -0.363116499783672     
  0.804283264990481      -4.478199764078536E-002  0.307917928910017     
 -0.632720854795826      -0.114578121625406       -1.17003189798838     
 -3.284319762492170E-002  0.171136383255818      -4.843945456010482E-003
  0.110986638249068       5.203223521829567E-003  0.212405365737272     
 -0.614376222380191      -0.343651080051160       0.664685398928153     
 -0.690015299371242      -0.391430611835049      -0.171224084591558     
   1.65406113746544       0.238520456687178      -0.145593570102281     
 -0.250329989772718       0.526984209091898       -1.32971654672554     
 -0.642546259011911      -0.640696260366893      -0.243673971593606     
 -0.475229592207123       0.391255437065054       0.320945297040920     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.8187849771109        3.64435852022700        10.7924493371684     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.723568428106683        9.08969272367229        8.11595761329298     
**************************************************
     Configuration num.    222
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.178477130438890E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03850658083807       0.218362271954966      -7.989011998918980E-002
  3.585217129193575E-002   8.07908801749102      -0.114122428985501     
 -2.695692861740850E-002 -2.946422505670596E-002   7.75171082675571     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.56472013794061       0.241769988946561        1.64621614522226     
   1.63406814133021        8.06244438083429        1.39422047245848     
   5.44970582912309        4.20062223105414        1.34644569497395     
   5.29593204283535        7.82374062852848        5.41540335648668     
   1.51993263202168        4.14523804719441        1.53802213409744     
   1.14820187439423        7.71618675199541        5.42302814712459     
   5.22607731250734        3.73219039613215        5.27819220714929     
   1.17925104064447        3.64925210665892        5.46537823293110     
   7.42276690479976        2.02743298811655        3.43785059508481     
   3.27740487293931        1.91397211609484        3.52037791243506     
   7.33795751178294        5.95163428808842        3.35651834873071     
   3.31183318693516        5.96003284604390        3.40098918289793     
   7.39156140272910        1.96768608414434        7.30967714149098     
   3.38246551214248        1.88443245116427        7.43347234685832     
   7.41883234285195        6.01750818211740        7.30243137422452     
   3.40469307811380        5.89860750053194        7.25434740272674     
   7.64374926771289        1.41076187266010        1.47824550708007     
   7.05825811157536        7.96699822250195        3.68229803574227     
   5.53678735128729        2.37898954985551        3.10748557905502     
   3.04374015723032        2.09934923305532        1.57873179764743     
   3.75661882302568        8.14080511091739        3.17046661645375     
   1.23198049022777        1.48958674904064        3.92210592364842     
   6.71517167922826        6.21527248210196        1.51671613431685     
   7.79956963246138        4.10273093773983        3.05596534133698     
   5.18725299520596        5.53341636189738        3.62481684289526     
   3.52667848842169        5.56659810021522        1.39970125596108     
   2.87728088392672        3.76008515881610        3.69329000177902     
   1.46343604450179        6.31708195367582        3.07434719698310     
   7.13418383097006        2.20555896559408        5.41510377992569     
   7.08848852801887        7.88566976429924        7.02361728795624     
   5.47551491124523        2.30851017868600        7.56266553326695     
   3.75946449743656        1.71339352976394        5.46860644622174     
   3.79761219906369        8.07573008489205      -0.118415167153670     
   1.30065378552456        1.57004666360084        7.16104606745812     
   7.79977153734011        5.86051064007001        5.24589698014791     
   7.72193123586389        4.09966281374222        7.54270539628938     
   5.38030034868255        5.56774333455412        6.87879356922195     
   3.03499187870788        6.30664705667662        5.30009142502080     
   3.11735518773100        3.75631775939391        7.10905608906653     
   1.44636765341145        6.02423070347898        7.63169162965678     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.779833015833     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.505172502778399      -0.100517937205785       0.159084098109945     
  0.478989338832720       3.566305815954851E-002  0.704097485792276     
  0.329380040387983      -0.593776468261052       0.590585114541324     
 -0.374183166049684      -0.110919028692315      -0.712425270718303     
  0.285812330105533      -0.697674315539359      -0.210048810117629     
 -0.408076151802929       0.269624288637959       -1.03288118918488     
 -0.413940043865329       1.634809182417750E-003  0.196257582134505     
  0.399946783097009      -0.155212116644572       1.887760981896673E-002
 -0.162679971461596      -0.420986241459431      -0.197599425113675     
  0.385797639577518      -0.553360934720800       2.814201463400518E-002
 -0.149766129543432        1.39630399122873       0.241298956817587     
  0.685876983678322       2.640491782147796E-002 -0.150983229692073     
 -6.344742056597448E-002  0.135549764304981       0.721085582360944     
  0.227095708895835       0.105107269400455      -0.771814521970930     
 -0.581287676643293      -0.477916882533206      -0.147134379725474     
 -0.220554089287805      -0.104513836442279      -0.469773432096496     
  0.161986103507255       0.987866142335163       0.184725929988222     
 -0.298982087486587      -0.652002300658843       0.189315676055996     
  8.049767592957137E-002 -4.139265408420702E-002  5.328651969455244E-002
 -0.294134916572747       0.269084311471632       9.475603538788997E-002
 -1.577198553716367E-003 -0.367322187254375      -0.184044494864646     
  8.238037807313495E-002 -5.348998975974172E-002 -0.231638411081414     
   1.18335725702875      -6.104143108264919E-002 -0.459043027667383     
 -0.210277925667914      -5.768541683896126E-002  0.363589236654453     
 -4.820986419531464E-002  0.127953098840777       0.605430581412084     
  0.316952629918209       0.328109903762465       0.675451771878539     
  0.167030809809413       0.569269126701085       0.497904965788635     
 -0.243090577504822      -0.160954689759924      -0.227894152414225     
 -2.993131061999957E-002  0.545425493107937      -0.322757790888126     
  0.302066540799202       0.105509571421020      -0.253920725024652     
  0.377197520899694      -0.476356781413494       0.249194316883584     
  5.043613947715264E-002 -0.235189907079413      -0.272349040458166     
 -0.315710700534722      -0.100524497478572      -0.484464303570232     
 -0.403926055405110      -0.485917215290492      -0.292594179107186     
  7.046327407339423E-002 -0.531493099673236       0.275115370636551     
 -7.280725242421408E-002  0.186807895483473       7.038688746906552E-002
 -0.885671355166177       0.461631167509534       5.344338856838534E-002
  0.505928968304723      -0.159846661731455        1.03471922792517     
 -0.198149898104083       0.256666872560924      -0.274184684025615     
 -0.204424898660768       0.807879511297889      -0.309178597548791     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.31684107875227       -2.19542744106804       -1.00790350605459     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.59733688798685        14.9795385487927        5.71069759060266     
**************************************************
     Configuration num.    223
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.178477130438890E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04294795415959       0.220552443801333      -7.991770367075243E-002
  3.587759953040327E-002   8.08095836378073      -0.119097987187724     
 -2.696132551286465E-002 -2.946903091271069E-002   7.75297519416920     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.57821452103956       0.235004207996213        1.64307120788992     
   1.62676308313414        8.05164990304251        1.37913465591362     
   5.45510634056773        4.20509171009314        1.35342952705414     
   5.29965047660724        7.83499307075401        5.40883818537237     
   1.51676381710377        4.13764031942548        1.53070402584208     
   1.15169832351493        7.71157809117333        5.41579835783702     
   5.22411580107662        3.73979457974706        5.27574868214060     
   1.18036301858872        3.64700852267921        5.46521366567813     
   7.44396381441226        2.02923004685415        3.44234694348515     
   3.26746357312136        1.90299038162093        3.52761786258879     
   7.33499983949474        5.95725424270197        3.35275982108494     
   3.32525865466745        5.96280386366762        3.38919142925359     
   7.38779952941730        1.96681960648521        7.33374743015504     
   3.38333442577921        1.87572239473054        7.44701145881723     
   7.43083925772674        6.02453972209182        7.29783652767813     
   3.40431092173133        5.91524850950181        7.25238958336356     
   7.60472033623870        1.41221393500279        1.46909052477904     
   7.03769887909992        8.00717698707796        3.66417291199829     
   5.53357859732909        2.40398830335044        3.10686142504808     
   3.04544771826859        2.09389126784897        1.59256449434377     
   3.76318558089727        8.14787016904670        3.15410787669314     
   1.24940425373890        1.46106968853121        3.93609680547341     
   6.70120979711147        6.23589762444138        1.51847170457198     
   7.82854513024718        4.12319029324556        3.06757411669831     
   5.21765016436399        5.51130031407659        3.58472024777859     
   3.53895946793262        5.59805489977995        1.41842051462943     
   2.92841270816238        3.73500144496902        3.70246449465473     
   1.44553918755045        6.31962750045293        3.05796319623204     
   7.14027973289977        2.19644971325003        5.45064694927587     
   7.09314423869158        7.86750200190432        7.00247217650498     
   5.50228742505287        2.31308220330343        7.56696784999060     
   3.71826088211680        1.71011799472993        5.44115452134530     
   3.78926348186186        8.08241069010943      -0.134525382694510     
   1.29268080078309        1.55985422611169        7.19452810614477     
   7.78322327239309        5.84624528760275        5.24869031070194     
   7.69391802551794        4.08833771590792        7.54359667538909     
   5.40993599041624        5.58540287079769        6.85397276868916     
   3.03952644414361        6.31408623719785        5.28487133763209     
   3.07737502782684        3.74094391510646        7.10987415082383     
   1.41416233284630        6.03471817985760        7.62243510317320     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.605281867145     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.849240316042022       3.154617941454501E-002  0.260223863440584     
  0.457928512289896       0.214214698760057       0.784721182664472     
  0.299772991250597      -0.635251115058013       0.550847380571885     
 -0.395993087620791      -2.422146685398772E-002 -0.746099281883534     
  0.423060471200272      -0.626960326512005      -0.204050718623327     
 -0.474686409449264       0.350122339921997      -0.935661499100095     
 -0.370499513232281      -0.167107555302158       0.102765170244232     
  0.400081393641524      -0.236390633107992       6.842208455987514E-002
 -0.603114660939581      -0.369134360763380      -0.102970761868605     
  0.621238986427946      -0.662622849290874      -0.113074106304888     
 -0.117315558893998        1.48742996472771       0.299886674787131     
  0.523674621380826       7.544775043319878E-002 -0.187095159927901     
  0.122747160708247       0.162972247820504       0.469596856480667     
  0.129740774210919       0.205512720756455      -0.923358233746656     
 -0.836027870877458      -0.760854475815226      -0.159307422549634     
 -0.104363047139305      -0.195446577591186      -0.431991397910883     
  0.644536217648596       0.948418017072813       0.272028674947601     
 -0.167352619023190      -0.887729612737323       0.295770584855510     
  0.369132850387924      -0.100803869267443       0.156910544676806     
 -0.367504742998824       0.299444258939866      -4.754185256792089E-002
  2.271858145539271E-002 -0.561907192365679      -0.151224614817503     
 -0.141242266183682       0.132701348638443      -0.382245745525851     
   1.39585909433197      -0.272305149675618      -0.532445107299307     
 -0.184539651096911      -0.345593157081391       0.285783892394026     
 -0.265806822926995       0.234350951003537       0.828649437872112     
  9.719829964082863E-002  0.187319956286127       0.289630692031944     
 -0.204138621398111       0.985665704335398       0.498542362158150     
 -1.977214835221992E-002 -0.241824287788426      -0.116433756365398     
  5.422389430081843E-003  0.585993844133747      -0.663876445441889     
  0.317477656067795       0.392544653160924      -0.173471111604861     
 -0.130283559786432      -0.500574999890017       0.190083276656215     
  0.291827762599967      -0.270074874433696       0.235153880173065     
 -0.287873827555131      -0.175301010216546      -0.464750590384775     
 -0.443964716430650      -0.530793100256296      -0.348355651167423     
  0.191964306140890      -0.396243935423205       7.749761268685967E-002
  0.194815179314540       0.391214200635374       0.206956635449620     
  -1.11496727582768       0.436064231130841       0.172478582608197     
  0.552014917985989      -0.245075538771899        1.04523110073951     
 -1.527777519235493E-002  0.452773848444107      -0.153634049323524     
  2.640163766302149E-002  0.659235791287337      -0.244463341508398     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.56725149772452      -7.218195254580115E-002 -0.859070757018352     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.17457035536648        15.6722053743074        4.20416949615405     
**************************************************
     Configuration num.    224
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.178477130438890E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04718529256643       0.221608135884698      -7.965669074822029E-002
  3.589605954745270E-002   8.08240697144393      -0.122594923240951     
 -2.696752338147757E-002 -2.947580525255712E-002   7.75475744784959     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.59027037210962       0.227568370333706        1.64028084197021     
   1.62095542220917        8.04051965912286        1.36768790486712     
   5.46061693979800        4.20837777197560        1.36192975766121     
   5.30257119633377        7.84488465340243        5.40214870666653     
   1.51476361468510        4.12799283652548        1.52387855523166     
   1.15423136564643        7.70715334582229        5.40787510490978     
   5.22085217929044        3.74739852355674        5.27505425204706     
   1.18116842347120        3.64408389415875        5.46649039860478     
   7.46230897251455        2.02856718709428        3.44721202574282     
   3.25919354961322        1.88793074320841        3.53478916821455     
   7.33007916586506        5.96910597130054        3.35164672070188     
   3.34218870975592        5.96482175307995        3.37902889124485     
   7.38544241535849        1.96369037819561        7.36152019397876     
   3.38570145807920        1.86790226157770        7.45628610433139     
   7.43763836713589        6.02679688150851        7.29396539662629     
   3.40225773220754        5.93095648491061        7.25120672590401     
   7.57706434416957        1.42734966478699        1.46528391408091     
   7.01320669257231        8.03364683430143        3.64958554028077     
   5.53599522570046        2.42750465577087        3.11032592973039     
   3.04380975442451        2.08946015182947        1.60710695995416     
   3.76915976485346        8.14160798518001        3.13668178743081     
   1.26439748740652        1.43809554339789        3.94576202766443     
   6.70951620789178        6.25121480088470        1.51148322867863     
   7.85335029987451        4.13395778633355        3.08638364053004     
   5.24576956686830        5.49086819211320        3.55595328140696     
   3.55425253228185        5.63187297841095        1.44224410583706     
   2.97689476210159        3.72301814260931        3.71886513944766     
   1.42781466504821        6.31875828810243        3.04300656774297     
   7.14398422579065        2.19598698611798        5.47858865979918     
   7.09988440904424        7.85271644537297        6.97739604215600     
   5.52633613334659        2.30980126775498        7.57730786542167     
   3.68128455001532        1.70530025604728        5.41656065550558     
   3.77477435165124        8.08738978349130      -0.154864968628052     
   1.27982069458704        1.53829372566556        7.22506996602303     
   7.76905549666338        5.82527619012182        5.25345707980532     
   7.66945785072044        4.08005344203940        7.55048808239596     
   5.42746402352784        5.60770030606228        6.83047089489052     
   3.05273456348852        6.31842381238820        5.28341753089762     
   3.03632278092864        3.73045767014572        7.10999998901570     
   1.38079171834052        6.05807154218126        7.61047519541562     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.443671481080     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.12956515045750       0.122901953546801       0.265547338667844     
  0.443691030924736       0.312014416787003       0.813286361178848     
  0.286592664786388      -0.633855080876639       0.494822977802953     
 -0.440864051096610      -5.483318417410783E-003 -0.698507970129006     
  0.471539921853211      -0.480752354270787      -0.147986504251342     
 -0.466733274459492       0.326024136144100      -0.772342035405890     
 -0.303813366806927      -0.244758005967120       3.324742447627330E-002
  0.357303979035552      -0.280664246096461       7.292467380862637E-002
 -0.921350281036959      -0.247574164138844      -2.067666584252827E-002
  0.765892709570420      -0.580359984599821      -0.268010610355721     
  1.772913963290064E-002   1.31373570679515       0.334326673662700     
  0.294353957753956       0.122656324350229      -6.327846420358964E-002
  0.306918500324761       0.212043056169338       6.333427510340774E-002
 -2.810670796890728E-002  0.290432216489718      -0.968807174321294     
  -1.03749868238067      -0.916170977695452      -0.222541830452278     
 -4.531142616378651E-004 -0.234856698570206      -0.375873494891069     
  0.964329732126989       0.807237403838174       0.418361283319562     
 -2.492236759072990E-002  -1.01302981207353       0.346687228916805     
  0.468219941223492      -0.210313077325224       0.206639294444516     
 -0.391979621240247       0.321815699454279      -0.138791083972322     
  3.747002041409187E-002 -0.580722842497104      -0.100338736653848     
 -0.251136656408840       0.269377050496870      -0.502219205224440     
   1.45257377626351      -0.412178399312567      -0.529677858835409     
 -0.167538425913555      -0.447653664355737       0.166071607041168     
 -0.377313998106323       0.344182127493898       0.960423249724985     
 -9.092477668701815E-002  1.148016744030926E-002 -6.714737332089928E-002
 -0.466078450491536        1.11230022374545       0.439537578133483     
  0.168983137848969      -0.292413762516094       9.570751881039063E-003
  5.776498341569759E-002  0.564030433925132      -0.854397524776621     
  0.293855416848389       0.631358042895315      -5.844296696611778E-002
 -0.637162387960464      -0.483466099384504       0.159733109038250     
  0.491694616971833      -0.310358505696241       0.633415222800290     
 -0.189550668002802      -0.207992038387980      -0.369211210219145     
 -0.399756917205942      -0.502562656191197      -0.409648465152451     
  0.274985060017265      -0.236717649165206      -7.998341047044780E-002
  0.413348427603204       0.519952646820741       0.306132776009379     
  -1.13632140419549       0.359641396945912       0.298859510111460     
  0.509069828843662      -0.266559714480407       0.791886674235647     
  0.168756161283505       0.541989665120650      -1.191810894990324E-002
  0.214850265664109       0.444268824514218      -0.138251727494757     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.28454777289840      -0.360898289465515       9.098398436956254E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.41471554550598        15.5006361682140        3.25831061354939     
**************************************************
     Configuration num.    225
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.178477130438890E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05120420377276       0.221311868985475      -7.780612296768030E-002
  3.590390798083534E-002   8.08302525955437      -0.124078631607826     
 -2.697457363317425E-002 -2.948351125666253E-002   7.75678481206435     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.60116930434707       0.218637540976276        1.63845397449602     
   1.61658497965326        8.02932002540760        1.36005854003568     
   5.46656805468689        4.20873578775907        1.37302945318791     
   5.30427013214824        7.85403356232522        5.39724068372729     
   1.51448006268988        4.11645581783260        1.51747219539047     
   1.15642681358989        7.70290823045107        5.40122594369736     
   5.21665908334131        3.75362126949225        5.27656912210573     
   1.18303423200558        3.64037215249373        5.46954455308480     
   7.47614062736017        2.02568155339991        3.45328664918674     
   3.25466639810740        1.87051336325484        3.54269062476774     
   7.32438245026979        5.98541355809843        3.35545005725826     
   3.36032142718980        5.96562837306789        3.36983139657566     
   7.38308659172501        1.96114542433141        7.39304403121334     
   3.38837945531435        1.86151571509531        7.46133976711833     
   7.43802904390158        6.02541194967693        7.29204858877897     
   3.40076361058760        5.94416235496961        7.25121136385322     
   7.56324778765383        1.45233918541707        1.47125233426876     
   6.98676735507648        8.04511480378843        3.64490971669557     
   5.54575108148104        2.44684054944112        3.11816947330630     
   3.03968908474199        2.08604296418607        1.62036479771188     
   3.77556199179837        8.12399243030245        3.12146188442426     
   1.27341562782141        1.41667986072581        3.95042046571767     
   6.73837855278900        6.25587858056216        1.50115390783459     
   7.87151597785742        4.13282175948930        3.10965923294447     
   5.27438744468834        5.47142356902827        3.54001600907109     
   3.56923091114872        5.66662009519876        1.46773840316812     
   3.01871895253310        3.72720266226829        3.73922552726865     
   1.41405364613601        6.31228579840130        3.03373236169553     
   7.14762224790383        2.20335886269878        5.49671235456730     
   7.10685674080652        7.84479366349590        6.95513175583091     
   5.54170816550914        2.29747268018753        7.59267910247932     
   3.65242532886802        1.69732197013396        5.40152377755579     
   3.72960051045849        8.05894070406428        7.57948358128808     
   1.26165821892612        1.50975252162066        7.25262355861152     
   7.75744633103605        5.80161174022405        5.25821564919743     
   7.65191652303866        4.07698954482201        7.56588763647084     
   5.43249382513496        5.63480351584470        6.81274458422935     
   3.07461279575975        6.31797750949244        5.29445861863984     
   2.99804637761022        3.72658975539746        7.11283788627218     
   1.34927597919289        6.08530886441759        7.59543685169057     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.368913102233     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.28951425098336       0.165245973750785       0.224667650660460     
  0.430774846222384       0.362769828461704       0.835128156206521     
  0.294960397339726      -0.610308410102560       0.469636954781909     
 -0.495247562713637      -2.989628982292240E-002 -0.602209787514149     
  0.418545402239390      -0.319915754938385      -1.427732168638444E-002
 -0.417760613373384       0.238926911945913      -0.592829353421557     
 -0.218331993504480      -0.255864450791517      -3.722264175440788E-002
  0.263488725690685      -0.286318887141701      -3.783535920628473E-003
  -1.10730235538569      -8.145352940455863E-002  7.046381057202090E-002
  0.816872479211030      -0.311018614034806      -0.428130259689661     
  0.232113655084050       0.919896576345749       0.333631349215348     
  7.967247286327603E-002  0.143290726091197       0.246756661036005     
  0.480889703748790       0.260316282124784      -0.480936685538117     
 -0.204165130546011       0.349588288519591      -0.927665774632305     
  -1.15003244210985      -0.922028559836222      -0.315225744968518     
  6.041222916457527E-002 -0.263984094029688      -0.297910261564502     
   1.09546144198136       0.580886642699298       0.590266649860286     
  0.115838215590360       -1.05513076790886       0.313073362496556     
  0.472211268850741      -0.330899069884995       0.206829787011551     
 -0.368978905313540       0.326906922304190      -0.236400619146234     
  4.827713245882474E-002 -0.448177354485268      -3.802102053386345E-002
 -0.328489948737987       0.356334855578760      -0.571121712228868     
   1.35049959630929      -0.408914993596707      -0.486208641105032     
 -0.133737940304870      -0.381891411501125       3.106450108134935E-002
 -0.456125799537609       0.452542976790351       0.981158127844853     
 -0.195134523450000      -0.173964303611198      -0.484047149369533     
 -0.617644560274494       0.910251058383158       0.343406818877087     
  0.287172254551534      -0.295595581829359       0.110392135160227     
  9.758401785060777E-002  0.510298252790038      -0.869066338117265     
  0.251530171376216       0.738179097246993       7.520863499230179E-002
  -1.05329217493547      -0.426757898048831       0.152201368122443     
  0.618557502699443      -0.324988213937675       0.937156232113324     
 -6.963646438509997E-002 -0.189125080301859      -0.218733709544800     
 -0.259481114733235      -0.403695275230262      -0.465847634694479     
  0.324005276181106      -8.168240815610800E-002 -0.129735992166324     
  0.534999209573078       0.564632860336677       0.342187832653587     
  -1.04975186632712       0.231110108484355       0.427377548033784     
  0.390813872801143      -0.232629021502871       0.422870056895841     
  0.344007454656903       0.530453956706145       0.121150917547372     
  0.415273817520351       0.226033973089518      -2.784335674897841E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.35562146231698       -2.76835576212272        1.15852495988878     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.09728889177210        14.6321047601603        2.89292774218140     
**************************************************
     Configuration num.    226
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.178326209393790E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05824208434087       0.222981138878340      -6.638270912483707E-002
  3.591518461011016E-002   8.08906637029044      -0.119676153269283     
 -2.700058347381072E-002 -2.951194030393301E-002   7.76426417909898     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.61648581802508       0.192051456818354        1.63854642094132     
   1.60911585371688        8.00293764848194        1.35232237704540     
   5.48971421877464        4.20488174768669        1.42139116618984     
   5.29943790394557        7.88912536398706        5.38987683982169     
   1.51233665930884        4.08156234323008        1.50884752155829     
   1.15922506399988        7.69611286864929        5.38356750841716     
   5.19944738557320        3.77491566175371        5.28941391142220     
   1.19529841000518        3.63142614686812        5.48320941727178     
   7.48471781062474        2.02141170147010        3.48486470729922     
   3.26063086130363        1.81481784909472        3.55866803958977     
   7.31262064298462        6.06033669724583        3.38854208373559     
   3.40714734963784        5.97261801947332        3.36734400741798     
   7.38111902928930        1.96536470874873        7.47770760926633     
   3.38383380059885        1.85940091977925        7.45872764652673     
   7.40283563099444        6.01324608783357        7.28539716726118     
   3.39132498711257        5.98299441375878        7.25317427618479     
   7.60732307866578        1.56882730547319        1.56625910541579     
   6.91683961485972        8.00889560093425        3.67699358263313     
   5.61412081398299        2.47915330615775        3.17091667830809     
   2.99845849708221        2.09720668479566        1.64553494792552     
   3.80237901816032        8.05807406588938        3.08901102178502     
   1.25335224931844        1.38344437480397        3.91325176500911     
   6.92081298963615        6.24450519769729        1.45422989681382     
   7.89823313657904        4.10130351545335        3.18702401424501     
   5.33642331434869        5.46010938742987        3.56888457047032     
   3.60388642414968        5.75146760942181        1.49036192381311     
   3.08483914249158        3.80538818004512        3.82344808171028     
   1.39968901292597        6.26314214279224        3.03697133756166     
   7.16816452201152        2.27899936218994        5.48465124361589     
   7.12830967575296        7.88736377613955        6.91118814356606     
   5.49061399315660        2.25497659931172        7.66979711068775     
   3.63187369073408        1.64940800088638        5.43611631152357     
   3.67235530788201        8.05028341466134        7.52085125429848     
   1.18456924546354        1.39839543510194        7.29834285780304     
   7.73823836338020        5.74198930041774        5.27250883685454     
   7.67291328755390        4.13962626213684      -0.115960908805163     
   5.38855052098629        5.72620981028504        6.81850744327243     
   3.17122881358392        6.30796243273278        5.35440934933471     
   2.92655141531780        3.75777914588510        7.15227234628053     
   1.27559208840055        6.18698699935671        7.54875614276643     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.596702897848     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.973169036999538       9.863171044738375E-002 -5.453591091414986E-002
  0.324595374664862       0.323422292105304       0.931085387394757     
  0.385820590475283      -0.376952402218015       0.495389145779984     
 -0.670919428965360      -0.274002788676132      -6.140537532473159E-002
  7.229687430023470E-002  0.185485257085426       0.582227962319546     
 -0.236182305738496      -2.980148363709249E-002 -0.124255551273696     
 -3.131511667670109E-002 -7.104487979464637E-002 -9.100743410975880E-002
 -8.588482677870209E-002 -0.134986219592902      -0.471203164326227     
  -1.07164982130526       0.470497892725844       0.267495380978488     
  0.612027555589599       0.775495825516387      -0.385144407979000     
  0.972041940168943      -0.780717910702580       5.962230386000006E-002
 -0.404919486610024      -9.862677999580639E-002  0.820019312118542     
  7.811902719740377E-002  0.268743923526772       -1.34276632929412     
 -0.456665647073271       0.255101213612962      -0.471120336282182     
 -0.786912392356259      -4.905055916420704E-002 -0.590897159501676     
  8.565221330260095E-002 -0.360644097347185       5.436735195747743E-002
  0.525887771487610      -0.175869464566613       0.211266397463103     
  0.483858244522761      -0.651513163949374      -0.124905835717315     
 -7.698586312074342E-002 -0.537418122034450      -2.333764609068927E-002
 -6.386985137955124E-002  0.125369364674659      -0.356410479711853     
  3.118858404102776E-002  0.249728529722202       0.135511779387710     
 -0.141293041421682       0.154207109141137      -0.186482847822910     
  0.234947645467269       0.192647231118000      -6.299082888513627E-002
 -9.759219178039999E-002  0.269246972916620      -0.303334700468664     
 -0.565575258064006       0.619326712152535       0.440160829437005     
 -0.121380255301065      -0.526067707121126      -0.997685955325578     
 -0.554628500641259      -0.426241752146648      -1.856914517253085E-002
  0.543503843512917      -6.161236332482709E-003  0.325506605242355     
  6.150987272676245E-002  0.207333336659265      -0.190271484783440     
 -4.895401809454678E-002  0.215477767751185       0.424438013621303     
 -0.422133831351536      -0.279583312488991       8.567789005109518E-002
  0.425648301807666      -3.921879648002280E-002  0.562817726914990     
  0.167344997139533       0.137044142157662       0.386079108702071     
  0.335875554006152       0.184283779611635      -0.637357616025828     
  0.263574971537152       0.323974735710169       0.356819810653207     
  0.335038562754579       0.134628589627240       4.813667451872687E-003
 -0.447053346221684      -0.248391506030802       0.679423056112589     
 -0.239870398409311       7.252539533755720E-002 -0.539462464356018     
  0.551542372440301       0.160679070701758       0.157553359567063     
   1.00354901791916      -0.337320903023639       5.818479011927156E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.4611707099129       -17.9350653643751       -3.25360660742237     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.12318530512172        12.2034897678980        3.92212921950104     
**************************************************
     Configuration num.    227
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.178326209393790E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05899927656548       0.222772118511772      -6.260872309659762E-002
  3.590871955535666E-002   8.09005035663655      -0.116560301746639     
 -2.700774301843884E-002 -2.951976576644387E-002   7.76632297149289     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.61694052830851       0.182287807177154        1.63816813882002     
   1.60833719984251        7.99449679579864        1.35391277750971     
   5.49756534588511        4.20155418189845        1.43923197832191     
   5.29446805545464        7.89862422317525        5.38758167838155     
   1.51078787112988        4.07062852056713        1.50804880932618     
   1.15838024405341        7.69354296086696        5.37829858206798     
   5.19369484437601        3.78044011012230        5.29463783361148     
   1.19928519496545        3.62754275597608        5.48815780460047     
   7.47525700064127        2.02186037357659        3.49620645425437     
   3.26616752918227        1.80195544762862        3.55858048959974     
   7.31496024637336        6.08039652023968        3.40183745265905     
   3.41701297902091        5.97506440786299        3.37598296967021     
   7.38075864549214        1.96899304360359        7.49221231675614     
   3.37780190594728        1.86437847529265        7.45227588980186     
   7.38150214818324        6.00730812908904        7.27898389507571     
   3.38681485612131        5.99161366306561        7.25357631336513     
   7.63886388954049        1.60694465593548        1.61276925148436     
   6.90484769286954        7.98092679156147        3.68699615748421     
   5.64401718042769        2.47484533775560        3.18815593775052     
   2.97837509053049        2.10799344681164        1.64762892179418     
   3.81129786843998        8.03724683325756        3.08356978935426     
   1.23682845833388        1.37827192871815        3.88850340191336     
   6.99203196935249        6.24262522829651        1.44159955510679     
   7.90100761848338        4.08849810007019        3.20866786462893     
   5.35143401827132        5.47206407863920        3.59698037924397     
   3.61194826634451        5.76124115384228        1.46693195029250     
   3.08692740602484        3.82649618489477        3.85332075137653     
   1.40777319745480        6.24066590935633        3.04957366203166     
   7.17521363951265        2.30882472170078        5.47000212458644     
   7.13106638192538        7.91153142155658        6.90588672205109     
   5.48185561062111        2.26511090633392      -6.768076306008619E-002
   3.64165352317228        1.62904108810543        5.46865736179147     
   3.66176114522619        8.04561962891508        7.51278269157049     
   1.16684193758331        1.36262788961433        7.29352955377192     
   7.73858506619995        5.72936858973011        5.28201345714051     
   7.68357035053608        4.15791219957213      -8.722625990030754E-002
   5.36585346235942        5.74461924224931        6.83952575697239     
   3.20119065855032        6.30373596187601        5.36433179960728     
   2.92117599796903        3.77550821980466        7.16978579731950     
   1.26997437555774        6.21301125190975        7.53408090634434     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.565821885553     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.744009358403668       5.539800600046098E-002 -0.190806784097368     
  0.242821701479068       0.265107733666448       0.901976482601758     
  0.435600916944727      -0.256065074199775       0.442496837614398     
 -0.657877357487790      -0.404008390410206       0.164985827960621     
 -3.737291934275418E-002  0.355820762812785       0.730069336493270     
 -0.185867596827906      -0.102315569121644      -8.546220917518988E-006
  5.753377778880174E-003  2.462876763327498E-002 -9.138263860544216E-003
 -0.189435180259807      -4.400452666475287E-002 -0.571125140002740     
 -0.712536004495094       0.573596757240767       0.319066636048838     
  0.437190791150597       0.894271491988562      -0.207847329501623     
   1.13721792780880       -1.31359521462643      -8.847966720800390E-002
 -0.480236571406212      -0.244132980427103       0.615093828055599     
 -0.117170754811912       0.158014164645087       -1.18984563760682     
 -0.464280050852052       0.117465378213575      -0.201659848848669     
 -0.404866699480844       0.292907605390543      -0.553500342297830     
  2.992384602174324E-002 -0.379295964769485       9.581597532710882E-002
  0.252796090776869      -0.356447183773041      -0.392247375519626     
  0.531492037125806      -0.314117102137870      -0.210098755095299     
 -0.627282505534310      -0.473435282329558      -0.116114288271364     
  8.455179382416676E-002 -1.704910773994451E-003 -0.288449522121666     
 -6.222966192638754E-003  0.472037348471007       0.164729546339579     
  0.181328897723726       3.346679816956347E-002  8.128261914781953E-002
 -0.188407344449209       0.375532046810291       0.172385811908008     
 -0.122534356345659       0.466058813526105      -0.353441611962712     
 -0.614418064275226       0.572648512142981       0.169789504741281     
 -4.685865614675848E-002 -0.552879838405007      -0.547932240429972     
 -0.392346228881680      -0.684039341219025      -0.143250614935037     
  0.583071225777863       0.118613246887261       0.353556346626845     
 -3.076892104274647E-003  0.110152552652680       9.400397844101392E-002
 -0.187607766013201      -1.305018563183980E-002  0.463772569767413     
  0.105182007607519      -0.163167905159710       8.083710832239756E-002
  0.251849143484261       0.151229779760920      -1.479554018020899E-002
  0.178916261612409       0.262063334943594       0.525418108955831     
  0.434071442467481       0.424567118235761      -0.619783747901685     
  0.201720899281508       0.388649116529451       0.470255165874998     
  0.148461613127986      -0.177914880184693      -0.195482894451535     
 -0.294716115068081      -0.382342593413530       0.650776888110986     
 -0.413514099402689       0.170211215289688      -0.652726026747606     
  0.519067297016892      -5.116878929120495E-003  3.044949183862090E-002
   1.14387804550702      -0.403793354786811       2.584772833829288E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.0292401962034       -21.0323286477572       -4.37139644463350     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.08715589817986        12.1357627136342        4.90286961965085     
**************************************************
     Configuration num.    228
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.178326209393790E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05964370698321       0.222099026832056      -5.888159389286816E-002
  3.589938937374071E-002   8.09010832173020      -0.113790884434899     
 -2.701536999974448E-002 -2.952810214247780E-002   7.76851617956842     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.61559141081647       0.172074481575214        1.63714226190587     
   1.60820046926797        7.98523100228245        1.35655783121125     
   5.50659717970576        4.19686910072105        1.45752791073971     
   5.28803431001129        7.90580755039022        5.38484773178257     
   1.50932992284347        4.05977227025500        1.50857532230877     
   1.15721796704754        7.68993409403270        5.37285942754351     
   5.18818821548945        3.78435650782933        5.30002939358001     
   1.20352831805620        3.62291148567302        5.49156969451034     
   7.46361756918695        2.02414161213525        3.51016637772316     
   3.27227627487560        1.79373540050725        3.55680387196147     
   7.32306941213021        6.09112507221647        3.41432981466162     
   3.42358202211523        5.97534268985136        3.38806583828376     
   7.38013625711570        1.97465918359726        7.50064400367312     
   3.36905271271569        1.87055349347864        7.44422916602650     
   7.35846712741303        6.00159703451137        7.27117220377796     
   3.38071488789889        5.99821508872379        7.25432310779003     
   7.67666943331475        1.63894112579630        1.65770712282198     
   6.89863749969849        7.94937826954101        3.69557805937627     
   5.66148205495445        2.46282596375953        3.20456800338033     
   2.95896862715469        2.12263685923365        1.64629467066031     
   3.82111006607220        8.02066390677450        3.08099681352360     
   1.22093026261738        1.37330275010683        3.86374673080012     
   7.06027060370961        6.24378834736908        1.43408043699828     
   7.90032270181350        4.07999510772959        3.22770273000899     
   5.36226994376599        5.48965686167368        3.62613298635362     
   3.61862730503062        5.76164563106183        1.43468935530277     
   3.08184289420700        3.83626769248483        3.88008361605305     
   1.41916398594104        6.21639618959798        3.06648430333329     
   7.18028097907688        2.33911915097437        5.45781457422756     
   7.12853559806495        7.93348049602693        6.90703151009147     
   5.44947758051648        2.24337049662479      -3.847277834720184E-002
   3.65508552074686        1.60926167578726        5.50324090536822     
   3.66014100995021        8.04068732125330        7.51193412369313     
   1.15829787574408        1.33450114405019        7.28080996377469     
   7.74167246808461        5.72051021886869        5.29809565373921     
   7.69462912153939        4.17216745049017      -5.914815816142124E-002
   5.34182508903706        5.75372380300517        6.87012921209346     
   3.22371170767710        6.29966803387405        5.36609105070327     
   2.92276335114955        3.79137849512396        7.18713167355631     
   1.27495783408970        6.23282984054947        7.52064763414911     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.426424136109     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.516248153901890       2.896183095074160E-002 -0.320087494239406     
  0.144401166572218       0.234991207735736       0.837914352387293     
  0.463555438710505      -0.162479038042849       0.348283792360832     
 -0.580498363756109      -0.545143868083928       0.359340115726468     
 -0.138791850637970       0.505368810782883       0.819675065047169     
 -0.174087568381403      -0.147870897906001       0.118202964399769     
  3.867928492827848E-002  0.117524612266830       8.529991108774869E-002
 -0.285937247144913       4.492892617611887E-002 -0.597062661527453     
 -0.283081247913546       0.580337781975392       0.327743558565380     
  0.264784911158837       0.917549178375617      -7.549566653914801E-002
   1.21912483643396       -1.74471017738118      -0.215414507694201     
 -0.520878119880457      -0.354355918190170       0.330298753990127     
 -0.206178814613374       5.890248547460090E-003 -0.951771002638845     
 -0.442436945990570      -3.765492089251182E-002  0.136733860525072     
 -6.958700716783503E-003  0.526819005459671      -0.397170952623192     
 -1.883137668864292E-002 -0.394609898886981       5.132793813519596E-002
 -2.553022521123658E-002 -0.490212439813521       -1.02405591881503     
  0.548451557981692       7.927057082530310E-002 -0.237118269202658     
  -1.17021284217287      -0.362746162667232      -0.205957466066251     
  0.236687632971446      -0.163155692919640      -0.210628866931428     
 -8.177406272572056E-002  0.632041576240045       0.179325964690128     
  0.529955249196054      -6.486845965084555E-002  0.378943301471077     
 -0.533571727259848       0.504218150437406       0.363492534924834     
 -0.166191335169127       0.611887482038492      -0.377762194878226     
 -0.617829420011794       0.459386625566264      -5.719484366696327E-002
  1.765634370869159E-002 -0.543286989186534      -2.487122458761272E-002
 -0.204621878179277      -0.810544135048989      -0.253672756403805     
  0.577098060858413       0.242622886835372       0.356291875419354     
 -8.001972724491517E-002  2.482783389885609E-002  0.342844304116321     
 -0.296344514499091      -0.177643250632673       0.454611530002078     
  0.544230177469465      -1.215191032330979E-002  6.856805014033386E-002
  8.585288758152407E-002  0.356892880536702      -0.599159247953150     
  0.153641649694328       0.375400882514005       0.617865466278188     
  0.463788808567008       0.632159375905169      -0.563879971613126     
  0.126360823350165       0.407609928019450       0.475233384604256     
 -4.244566276487471E-002 -0.463004341270497      -0.395406220508900     
 -0.261401374577871      -0.477389512126293       0.556653271527170     
 -0.524975087686382       0.238987320306724      -0.534801120246785     
  0.459161083560564      -0.163870963926683      -0.149219629836443     
   1.31905599361375      -0.404204276363119      -1.425965055524984E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.0204436778927       -22.3337840818964       -4.44462368474384     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.68449794948617        12.4942820215647        6.01439305449445     
**************************************************
     Configuration num.    229
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.178326209393790E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05934431943313       0.220507919002475      -5.472765074181900E-002
  3.588899946569855E-002   8.08985734739951      -0.111107034122565     
 -2.702071795293227E-002 -2.953394751523967E-002   7.77005403231221     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.61220744320496       0.161700643753787        1.63526967307777     
   1.60777149358916        7.97603096225584        1.36050015373502     
   5.51614623236756        4.19143208426441        1.47601846509341     
   5.27945787807111        7.91068752307991        5.38217696715462     
   1.50763697448060        4.05005942938879        1.50984420319681     
   1.15647132579990        7.68576649346080        5.36646025459765     
   5.18254695493652        3.78692242296152        5.30589340600845     
   1.20784505716996        3.61860609920746        5.49340930968192     
   7.44909749725758        2.02653301532831        3.52577867830276     
   3.27943669424605        1.78955166374261        3.55353196746599     
   7.33555526221632        6.09178441158252        3.42648627511823     
   3.42702448679012        5.97474810997893        3.40188189704581     
   7.37717761788688        1.97999651911138        7.50367406882463     
   3.35742013874569        1.87665309519571        7.43623509164961     
   7.33473752310881        5.99770779341010        7.26156492218488     
   3.37352237127950        6.00233629207643        7.25448762667383     
   7.71337809523441        1.66580274304894        1.69229961666633     
   6.89921163467719        7.91745890047268        3.70394480312568     
   5.65479790122234        2.44616255566832        3.21925345875938     
   2.94076498629836        2.13547409943445        1.64324267762309     
   3.82976794649998        8.00955962098827        3.08292459026777     
   1.20989531270111        1.36791261985698        3.84396273433446     
   7.11843309136757        6.25147776371697        1.43464122676123     
   7.89587410287201        4.07719982644728        3.24096826858343     
   5.36721733944423        5.51148915660616        3.65412451897167     
   3.62390334260572        5.75409007011878        1.40029106807620     
   3.07068945460024        3.83366389918410        3.89958230193624     
   1.43500026767678        6.19395388886866        3.08879652997201     
   7.18220763799883        2.37002236632499        5.44770292780883     
   7.12070197081564        7.94945597484669        6.91594048581132     
   5.42400860623106        2.21998880035793      -8.201283335709429E-003
   3.66887648288622        1.59196433397137        5.53170326309699     
   3.66162710822523        8.03917039316652        7.52012005940645     
   1.15814468989965        1.31492364879885        7.25806098867955     
   7.74557051574397        5.71470522666901        5.32034574426711     
   7.70556428474301        4.17464609911526      -3.613024693153472E-002
   5.31744824669495        5.75345445128115        6.90885316868457     
   3.23718725412295        6.29983549862928        5.35926366275075     
   2.92999312220745        3.80353013899507        7.20317185803704     
   1.28837501638191        6.24590255550641        7.50592809052919     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.291438525193     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.346606019280172       1.909783950199877E-002 -0.415558079721078     
  5.311851732402375E-002  0.244046836184632       0.745981030602409     
  0.447424911933836      -0.103746502934743       0.229846830355686     
 -0.482197209638761      -0.677012239373783       0.487181840663899     
 -0.194082693247331       0.604207098265634       0.864313079113917     
 -0.158581899735278      -0.159273034427770       0.210003041661394     
  3.475558198275557E-002  0.196674333449680       0.167183238480932     
 -0.341212188684093       9.479558134407734E-002 -0.564534096829483     
  9.325636052412049E-002  0.516321914294214       0.232245525228437     
  0.125570615597329       0.906514596328084      -8.457523786088213E-003
   1.21246874414177       -2.02113021797532      -0.300312332348980     
 -0.532800854600718      -0.422621813848504       3.877679121517832E-002
 -0.183706086264452      -0.132769077443468      -0.730247389801407     
 -0.396719054021054      -0.181372231422656       0.479922809276662     
  0.364057101890721       0.616929044593850      -0.108341940812923     
 -8.922950747805508E-002 -0.391344278117076      -1.076125158894193E-002
 -0.272514081787865      -0.569796876954235       -1.44443180109405     
  0.532978229793129       0.447969335768533      -0.208887754720216     
  -1.42118169135743      -0.280752065461353      -0.255273702032720     
  0.350057454750863      -0.314543294152504      -0.169664347440630     
 -0.159656194801732       0.711848326898146       0.163970378794108     
  0.729623640398810      -0.103648434270998       0.621016636604523     
 -0.731624339572402       0.533348514096562       0.354471252858234     
 -0.235144572764385       0.722660178697084      -0.368724959767870     
 -0.621250578392107       0.301437952411100      -0.217243093428321     
  4.791881861093734E-002 -0.506098342669948       0.605740961938352     
 -2.270177164834221E-002 -0.826257271226168      -0.323568702219842     
  0.560090027903687       0.345784683274281       0.310271190148649     
 -0.166291088220325      -5.576964802308682E-002  0.525045522789795     
 -0.360727476084078      -0.259171629262592       0.401454996541004     
  0.823199532519383       0.145321172412265       3.393350011081601E-002
 -3.376165297408484E-002  0.541337647524621       -1.02785772598131     
  0.121586763437587       0.424501521790141       0.641408547358717     
  0.432051877887722       0.780399905883578      -0.460944683398146     
  2.955708383465810E-002  0.392645920739515       0.427119359444230     
 -0.230637082434037      -0.576653550774675      -0.553450321737680     
 -0.118516870620701      -0.524449804562705       0.389125802589937     
 -0.546538034587409       0.266533402621241      -0.368404705036519     
  0.381439371215993      -0.300012280168546      -0.353250653652443     
   1.31821566096111      -0.385874725319261      -2.693402965954972E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.2843957895031       -22.8623343875871       -3.95080100413314     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.379093664245308        12.3183400189708        6.60528729251934     
**************************************************
     Configuration num.    230
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.178326209393790E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04058324755331       0.217645053422490      -1.680508949292474E-002
  3.574126001453494E-002   8.07527391904049      -8.691185393587672E-002
 -2.707258217955348E-002 -2.959063569556495E-002   7.78496806390672     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.60802376688739        8.16763926735058        1.52733029867740     
   1.59969244327092        7.91439342339004        1.41555131773634     
   5.56894845347922        4.15431275913227        1.60490473294281     
   5.20452732371756        7.89277590590034        5.40880069008690     
   1.49078604197192        4.01837201207689        1.55246564524625     
   1.14406175475070        7.65823891109268        5.34592112513438     
   5.14327109422939        3.81769804849849        5.37176148846194     
   1.21285787470166        3.58930821240868        5.50053651654114     
   7.36577700450844        2.03884541333817        3.61755080016258     
   3.34302202234296        1.85044103053992        3.54155385164707     
   7.48715289088206        5.95262834984964        3.49783422349257     
   3.41202523618611        5.91972526230515        3.48054291051306     
   7.33509877187186        1.99374794382895        7.48079997526471     
   3.26978653743218        1.88070496062666        7.44710236907504     
   7.23579625235458        6.01754460754417        7.27638216506131     
   3.32908114591946        5.97302564166324        7.27701541347172     
   7.75707689013518        1.67200640317014        1.60437599446882     
   7.04970455503491        7.91330198181266        3.79069315221165     
   5.36386153405024        2.27311573642115        3.26958564793656     
   2.91448334145851        2.10368764496095        1.58829134695245     
   3.79741668494263        8.11774670006062        3.16890498754316     
   1.25450624320341        1.36227733533225        3.92551593422029     
   7.21554324562209        6.37695542066871        1.53859198110673     
   7.77331200914120        4.17658429241940        3.24722403579506     
   5.27237572435403        5.64547768897568        3.75699612083193     
   3.62608099365715        5.57255671372210        1.52776192925271     
   3.03131671879785        3.64379136072799        3.91126045677754     
   1.58125976525106        6.15586917267914        3.24799350173969     
   7.08187920219402        2.50234813285215        5.51696310132301     
   6.96162238620920        7.98815104337433        7.09044232403120     
   5.50441022530791        2.21088641226851       0.135870990270435     
   3.71619988893864        1.67875647107944        5.46895217175004     
   3.71525598292601        8.11258345040258      -4.307671027165616E-002
   1.23034617974132        1.45885774961986        7.04215460520679     
   7.72846121628601        5.76201025881157        5.43761272247646     
   7.65279933890647        4.04280223909838        7.71889855557373     
   5.22523776841339        5.60404885012974        7.16106079018949     
   3.18766245529461        6.39275931591762        5.36766870315161     
   3.01279650077280        3.74913562739763        7.12916466217390     
   1.56533706441203        6.18815764581476        7.47567812835329     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.614103126260     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.748852902744827E-002  0.585378332136706       0.247005981700849     
 -4.800830403148205E-002  0.817860129943403       0.664970214207089     
  1.257081910050444E-002 -0.155793767249933      -0.621597773559393     
  0.129964166522991      -0.276585251379356      -0.351257748763724     
  0.277252883272231       4.579829190757648E-002 -0.173160074813871     
 -0.225796403837741       0.291185191401290       0.284529809428289     
 -0.438917930244597       6.490109228797371E-002  0.714902053222640     
 -0.133528873523597      -0.300042200305736       0.237759624210847     
  0.136757272237481      -0.968542316627142      -0.990896494565614     
 -0.182360259065095      -0.411005297612773      -0.320925687870947     
 -0.993502177854145        2.44575969114806       1.892427607649083E-002
  0.282639754379923       0.197091105227818      -0.309142624486632     
  0.416283299489183      -0.114012003999388      -7.954597742274805E-002
  0.652233429456520      -0.339295957471930       4.547114056278315E-002
  0.689247978898247      -0.218256688591119        1.22536253519153     
   1.95288532519713      -0.846742469817734       0.741749527519774     
 -0.207171432720575      -0.110313484322169       0.267006266393824     
  0.145515679219578      -0.183417873142136       0.235133421082164     
   1.22068799373578       0.375388781611564      -8.850106482285287E-002
 -0.301799719846583       0.244744728318225       0.183471157648009     
 -0.168736833278789      -0.751786381753590      -0.243268581215594     
 -0.282773378487555       0.819925984590936      -0.188184588698948     
  3.486961639617628E-002 -0.650723953464073      -0.222360723864588     
  5.661114156499029E-002  -1.46779166623329      -0.458307905075374     
  0.385883532084888      -0.453510101832245      -1.825353889371574E-002
 -0.345007696552658      -8.434775898510589E-002  0.221993357928700     
 -0.320180241372693        1.51747351739649      -0.309429358506045     
  -1.01691090560165       0.153427988660160      -0.542097428747425     
 -3.105947314453153E-002 -0.464950760330042      -0.121178825370380     
  0.367808682877716      -0.494919417605890      -0.306352337202407     
 -0.158396740062195       0.303393081246166      -0.356458838296084     
  0.280309725459616      -0.255529968599349       0.780680337553384     
 -0.140192153838041      -0.267291506803826      -0.377226613320406     
 -0.512931951040280       5.083899139859400E-002  0.236913782455891     
  0.106680837951016      -0.163926207247583      -0.387993696601389     
  0.117293311966766       0.849199711886903       0.158933587280360     
  0.120678811185211       2.657227597246332E-002 -0.484680672903484     
  0.283795103624869      -0.247924828449555       0.161434425089988     
 -0.139695525616531       0.263312443065146      -8.936537192590614E-002
  -1.98887876367860       0.184871232185952       0.613769456819243     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.83507288348872       -5.11883901155277       -8.38144392530725     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.37858645357627        11.0156546451005        3.29197011773072     
**************************************************
     Configuration num.    231
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.188472133928407E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03784057945786       0.218276422904049      -1.025025688881616E-002
  3.570124157713520E-002   8.07064469376240      -8.121909601852575E-002
 -2.708508934696926E-002 -2.960430616970807E-002   7.78856461403485     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.60244879065438        8.15421257852103        1.53014940933606     
   1.59763825352309        7.90478311579500        1.42928063499014     
   5.57679797439019        4.14754244327097        1.62287815473184     
   5.19231786424472        7.88371796285905        5.41799274028204     
   1.48917455181613        4.01477891161572        1.56206410044020     
   1.14045201304530        7.65346610587601        5.34762111176234     
   5.13589911193744        3.82416897682959        5.38886646635035     
   1.21082580336273        3.58223114276095        5.50335997147953     
   7.35777588006635        2.03274301878768        3.61982968031908     
   3.35462097393141        1.86496464213072        3.53797036672090     
   7.50666755099053        5.93919479768492        3.50988751041953     
   3.41089262412498        5.90716987559589        3.49012047339923     
   7.33122871678372        1.99305476046813        7.47376355326227     
   3.26141428751611        1.87604397139407        7.45800471638990     
   7.23241084347808        6.02305873515759        7.30123101159086     
   3.33785423348883        5.95804845208578        7.29141559457372     
   7.74088019764466        1.65495537799560        1.58857164553308     
   7.09386875449997        7.92417449766154        3.82364704435439     
   5.34507339686459        2.25545333848647        3.27479993872395     
   2.91131593280249        2.09209738280874        1.58522762727592     
   3.77854393196688        8.12990843987607        3.18485445175044     
   1.25909615158329        1.39055741846999        3.94907597359813     
   7.20641616731850        6.37914460049701        1.54844658935353     
   7.74792263092862        4.16006623125892        3.23092060240316     
   5.25944294172547        5.64495962035963        3.76649387112252     
   3.61173442394213        5.53901239365782        1.59503076140162     
   3.01863119856833        3.64412742469343        3.89229218563649     
   1.57671415217111        6.16173016547899        3.25135746062675     
   7.05250715062278        2.49991048978606        5.52823758691244     
   6.94242533809551        7.97656954207750        7.11580939419277     
   5.53475630059004        2.23289046029410       0.142390079116071     
   3.72817705329311        1.70122868168951        5.46926035737252     
   3.71898878071426        8.11580626233590      -8.876455012150404E-003
   1.23228921461946        1.50264198960179        7.02047008780135     
   7.72637976282400        5.76266177104066        5.43011313493381     
   7.63549662112617        4.04054493043246        7.70537658162181     
   5.21957621147634        5.56370324141911        7.17715374545525     
   3.18560667097796        6.40483000591404        5.38155192088125     
   3.02571862026031        3.73197518344992        7.09582468762563     
   1.56968036527542        6.18076881893771        7.50138105990534     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.528703626871     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.016579891857856E-002  0.759924952409321       0.398051677774323     
 -8.785533561757937E-002  0.867562075016246       0.730673868226752     
  3.936657651391547E-002 -0.206391094643098      -0.632543475679458     
  0.237416444429578      -0.103763011381210      -0.472511956959358     
  0.260826382098823      -3.237491181132311E-002 -0.256167551628048     
 -0.223302750059110       0.424799299737869       0.281404577142653     
 -0.397535171861705      -5.867890301271038E-002  0.700388677115559     
 -0.180026470111547      -0.373737583210030       0.188621293063003     
  0.135574769570260      -0.964980775555495      -0.857941186783213     
 -0.340220624512544      -0.572549557338836      -0.243892461377910     
  -1.14886738797998        2.64556516722175      -5.863404048967222E-002
  0.117455013795838       0.283825366351360      -2.962423114750861E-002
  0.492715965268492       8.604238755617392E-003 -1.426538720375034E-002
  0.749413279077623      -0.238280316151421      -0.167285924442107     
  0.724391675546923      -0.468384375932777       0.894944844405621     
   1.63842646812797      -0.822503752375406       0.749136711302432     
 -5.760439446910742E-002 -0.112000008546332       0.338446357904474     
 -5.758143217244095E-002 -0.301666394179749       0.144578998529095     
   1.29622013637736       0.398432618673903      -0.159179109837953     
 -0.357206307657604       0.384198978168850       0.180736647964953     
 -6.967872478061884E-002 -0.963276083051735      -0.281769351749967     
 -0.268616215529379       0.761588372641063      -0.301339362102052     
  9.511635837517012E-002 -0.709945964530106      -0.133282838401545     
  0.103854811899455       -1.42586129047043      -0.408760180357030     
  0.567345496488547      -0.358635594381697       4.304948531422465E-002
 -0.264706775375289      -6.104225684589282E-002 -0.505736095689204     
 -0.327532600736632        1.68570720772722      -0.233748870046114     
 -0.991049407559610       9.450033453055447E-002 -0.510645746122245     
  8.159290506147436E-002 -0.504917711256840      -0.168194818337513     
  0.361523319381988      -0.418280419388856      -0.403478757055931     
 -0.534618530344944       0.154694175908821      -0.312459289381325     
  0.300681084285850      -0.457583285514828       0.874288749448391     
 -0.149725443632160      -0.460789893347823      -0.531549654266024     
 -0.570015151007110      -0.198797226211996       0.279515853713355     
  9.738846383323328E-002 -0.193481441362982      -2.235683549126250E-002
  0.271939442314928       0.946183686009833       0.331376265213295     
  0.126402133553617       0.258247242071600      -0.364135271092250     
  0.323026170414419      -0.326894070902496       0.193077787077610     
 -0.163728418309793       0.528428885989691       0.179888472417949     
  -1.85851072555673       0.152254422817981       0.554545307093107     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.49724777346234      -0.409824673824948       -5.64348099935361     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.31278969430469        11.6872590362910        3.44326644544492     
**************************************************
     Configuration num.    232
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.188472133928407E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06889465934225       0.189074950787262       0.102576721245554     
  3.580691229742757E-002   8.10171582061975      -7.235046796416837E-002
 -2.694745167660103E-002 -2.945386665706719E-002   7.74898564628760     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.53860114375737        7.99246817439253        1.43450706219689     
   1.50231325972218        7.95921778249218        1.50863009098944     
   5.62922088766016        3.91996125039008        1.51924001931245     
   5.09126463221911        7.56187475106271        5.26050215383955     
   1.56833287642823        3.88559597047953        1.53319387168114     
  0.953084927848760        7.38248235175686        5.29311577679155     
   5.08207948651925        3.59938644237266        5.44491329500959     
   1.05834856200012        3.32952449802547        5.35192648271812     
   7.34263668653935        1.82311180859090        3.46337598333300     
   3.39737556011637        1.74450957374953        3.46669533723313     
   7.43240736420275        5.82131172894236        3.53116243364109     
   3.34942410665014        5.79100382463678        3.46665152982777     
   7.30386360691753        1.71352325535336        7.31885022375220     
   3.31115174503832        1.71370078286499        7.31746137761937     
   7.39881469367011        5.76153680058488        7.34637793223926     
   3.33777974342183        5.73350718661427        7.34839197504669     
   7.50231375036613        1.50323932566494        1.47795377400347     
   6.92180577987203        7.69121094508525        3.72379626593881     
   5.39007561557148        2.06878501019966        3.14195870637971     
   2.84960217751739        1.93159149746275        1.37380110240724     
   3.57715730400978        7.87436650906602        3.15249404287478     
   1.17184666531547        1.49190322360472        3.65218287860169     
   7.09057640640077        6.06324161153790        1.63661412312015     
   7.74144282859237        3.86396366349039        3.27246745375360     
   5.34541267991037        5.46236864919811        3.76861002475954     
   3.51459180606943        5.34440643162447        1.52511330731949     
   3.01499066175141        3.63467750778799        3.67204260113857     
   1.32872309044755        6.08184868919491        3.12772313211142     
   7.02404508831099        2.21197295798903        5.44757706805998     
   6.95720657046735        7.68784237554833        7.08562957585603     
   5.42957907876214        2.24027090812797        7.53712662344676     
   3.80230003430011        1.45556748417211        5.42077463536039     
   3.72441545246579        7.84596899032258        7.55801668563994     
   1.10611539350655        1.12224142612971        6.89897775738447     
   7.72087808727796        5.55215080099652        5.48356304088889     
   7.70920676764849        3.89547742700066        7.69986339356258     
   5.26097431336925        5.44469746157174        7.14816975577676     
   3.08971012049642        6.09609815198029        5.38913063239073     
   2.88494870200053        3.60951429761975        7.03110388914657     
   1.41173875829858        6.07809835064807        7.50920389454257     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.632849725102     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.100621344662120      -0.278375061313344      -8.398441922684748E-002
  0.172755054061815      -0.284643495342243      -0.966799160784962     
  0.142461816053686       0.466015766381877       8.622354505071388E-002
  0.369599793178677       5.502991746365662E-003   1.19618776840057     
 -0.734752667353016       0.310246124281197      -0.352308213458509     
   1.01566979611522       0.977068567373518       0.775436136140055     
 -1.538292418017219E-003  0.382100780416665      -1.628434855682287E-002
  0.527803562729606       0.195357101703665       0.271433029522142     
 -0.582125680253688       7.409718914747031E-002  7.139577949892276E-002
 -0.836018510329217      -0.369027349173113      -0.393992532231508     
  -1.15232480417407      -0.735525857064891      -0.853718253729876     
 -0.203218076458513      -0.680777563542169      -0.455803229890457     
 -0.180172390054388       0.383257834336598      -0.125828662506929     
  2.757680324355078E-002 -0.759908545285364      -0.582107461384546     
 -0.508529848661406       0.498768576739372        1.44462538386806     
 -0.390108565048380       0.317627901000373      -0.241418115781354     
  0.281031452770764      -0.553316451084460       0.943339079427634     
  0.816288900355025       0.578613288972052       0.244106641302194     
  0.431046925782614      -8.748845760738888E-002 -0.142841912704038     
  0.241708139884534      -0.365029327662216        1.24933647956732     
  0.337043692741294       0.309634493823425      -0.376981687498761     
  3.712157336526287E-002  -1.00262387274090       0.122031774067770     
 -0.269499216691359      -7.298229965218131E-002 -0.748567494868671     
 -0.214312641012022       0.935897162094455      -0.241926986197198     
 -0.768169846919951      -5.113923847364617E-002  1.519888051840364E-002
  0.446917165194232       0.177488139389987       0.275621185883809     
  8.786047739321265E-002 -7.300099446425212E-002  0.504357417052914     
  0.646240928901417      -1.267140922525499E-002  0.175260584169567     
  0.405244450622137      -0.440487079331598      -0.577250052270934     
 -2.876081938534547E-002 -0.115314278645213      -0.425752061379927     
 -7.669609253183622E-002 -0.458647044912905       0.670550398272637     
 -0.500452524896910       0.495134397264222      -0.128845905356798     
  3.893392890810476E-002  0.632567105266596       0.364440519167915     
 -1.535742265905183E-002  0.421729191196858      -1.185531698074976E-002
  9.212022595681460E-002 -0.251364555958841       -1.01678711246396     
  0.259730257778702       0.125177187201390      -6.480538760953258E-002
 -0.277728501650931      -0.372075639949602      -0.225607563379521     
  9.458165849335573E-002  1.797245895241276E-003 -0.472172909679207     
  0.144900498332594      -0.350543937271506      -0.328548266878160     
  6.054297683656020E-002  0.111691520435248       0.487234002977740     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.9261827651528       -11.1539360510602       -2.91741685192015     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.0910856296672        11.6940821154434       -9.03994889717712     
**************************************************
     Configuration num.    233
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.188472133928407E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07088667015522       0.185657188679462       0.103950609088192     
  3.579848829718644E-002   8.10329421296964      -6.791481508432345E-002
 -2.695624873350278E-002 -2.946348193884670E-002   7.75151532028057     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54079246787465        7.99625373778973        1.44257416996956     
   1.49557847109198        7.97564995969948        1.51145215296745     
   5.62996200197667        3.91986618084421        1.53064259040336     
   5.09159212524115        7.54841151400551        5.25821136520867     
   1.57438017165293        3.89790497414008        1.52987861135884     
  0.951154106488127        7.38263253213104        5.30094160897401     
   5.07764542851628        3.58753018468966        5.44256997468178     
   1.06029129076763        3.32393829707044        5.35579229296797     
   7.34154752911091        1.80317200153387        3.47985895132411     
   3.38842495116803        1.75545864980791        3.45648211707773     
   7.45771602835684        5.81466261612259        3.53866971694439     
   3.34769801545218        5.77636743281364        3.48772298861413     
   7.31313535695597        1.70770744919459        7.31812010046940     
   3.33006515933196        1.71413352547744        7.31125310128381     
   7.39641745237673        5.75798230568837        7.35102713839167     
   3.34449853666931        5.73442842538441        7.35737032031937     
   7.51047390594418        1.47625519631700        1.46510854839542     
   6.91690825619551        7.71858594249952        3.73616998068215     
   5.35741827181413        2.05949918273892        3.10343045328157     
   2.84279084869099        1.92224908377648        1.40879321365748     
   3.58179800337325        7.87831806324180        3.14500938589776     
   1.16153398116631        1.48728179783722        3.64966012665028     
   7.09994383226143        6.06751201471806        1.59576047070116     
   7.71286773807477        3.85526830536582        3.22940061600429     
   5.33071055166683        5.46536333634865        3.76153260916330     
   3.51271537592388        5.33206905336930        1.56705288303763     
   2.99721801389570        3.64107195681007        3.67189241737589     
   1.33033394762463        6.06423910049795        3.13956870401996     
   7.03032532965026        2.20897640274320        5.45552014988200     
   6.98226274249527        7.65718186020636        7.08263189177608     
   5.45946656095303        2.23690882583127        7.54768382629987     
   3.85552626316046        1.48861038194802        5.44044298327888     
   3.72268712127818        7.87378309332412        7.55405876968016     
   1.12860599134211        1.13551235388041        6.90229377497541     
   7.71834741350037        5.56890695681183        5.48742360906977     
   7.71627715705213        3.88599295895994        7.68316811894531     
   5.26150545047777        5.41422813835163        7.19580295769082     
   3.10514014598685        6.10555787656140        5.37429633537499     
   2.85972386133451        3.59528342357772        7.04688417539073     
   1.40578701021058        6.05740520960165        7.51815732471474     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.613582874059     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.117917854250596      -0.300068416115053      -0.109993077442087     
  0.206594660103436      -0.415580431027148      -0.967369119302111     
  0.246484626429372       0.510697985394808      -1.210750142300503E-002
  0.443618927284907       0.147944637214765        1.16672555784332     
 -0.878326728794692       0.205722670312841      -0.447602991761564     
  0.998054889450778        1.01549807602120       0.828608617412943     
  0.192828660473092       0.515537323025959       8.975090590520915E-002
  0.404188247069067       0.267419049105802       0.360588226182807     
 -0.791837775174934       0.161038098095019      -0.227496360503979     
 -0.754916869449729      -0.573325656268662      -0.362783732723482     
  -1.55449050575516      -0.581266081515228       -1.27438776722837     
 -0.206868839712724      -0.554832910198327      -0.803505343823993     
 -8.731480502566215E-002  0.416321049911109      -3.516653580040153E-002
 -0.233720790144566      -0.693409021074919       7.441570364661163E-002
 -0.390246078315920       0.284147668803619        1.44317772617360     
 -0.500727303228807       0.250850107867533      -1.292502573272768E-002
  0.258043296303086      -0.531028921202786        1.12161573725961     
  0.940554534890631       0.305196290316987       0.123476740536254     
  0.742505480685234      -0.123342121794631       0.107148699518887     
  0.336397588701628      -0.318926799776404       0.658240900773033     
  0.271647837174636       0.312016052769206      -0.215539209370478     
  0.153029926482556      -0.975658992921992       0.250431530189009     
 -0.225999109523282      -3.398742848473264E-002 -0.205181912585563     
 -0.149074671545462       0.867876392564262       6.662861101409617E-002
 -0.683796707010724      -6.869572295057838E-002  0.126620250600726     
  0.440511478101319       0.298447514459105      -5.998765113258823E-002
  0.105044481455150      -0.130603031550671       0.646593432952255     
  0.762503712665546       0.118648556693019       0.178221075979900     
  0.371361000709101      -0.399596292371555      -0.743996976775228     
 -0.168224407649011       0.185803944984787      -0.482989888785900     
 -0.332500083777259      -0.460273458629498       0.637573570920581     
 -0.659051183781912       0.299000839994976      -0.451215672675132     
  0.103348808520338       0.323080435068831       0.318849714208342     
 -0.123626129121494       0.308326115981337      -0.107905192727866     
  9.736402836300284E-002 -0.474562361447677      -0.976832168089782     
  0.290888883376386       0.179935843391285      -2.432790671539237E-002
 -0.336231921872004      -0.243301671478670      -0.470085986508030     
  6.729027014825306E-003 -4.819157585545616E-002 -0.159053691621941     
  0.332079773623993      -0.225092220894495      -0.400622847744023     
  0.258083664623779       0.190413957798626       0.387331261921063     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.5667892846201       -11.5467691521359       -5.59872372223310     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.3597953548361        9.67963663730308       -9.27742010926206     
**************************************************
     Configuration num.    234
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.188472133928407E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07242351531061       0.183232443105644       0.103850893226735     
  3.578843507131289E-002   8.10455833729676      -6.340693240358186E-002
 -2.696300649415123E-002 -2.947086824696132E-002   7.75345857602491     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54401087957484        8.00012850227642        1.44872195520196     
   1.48877476528698        7.99151203996237        1.51248671353693     
   5.63072125927848        3.92037361932213        1.54024621211362     
   5.09274276179287        7.53502946016248        5.25681706886002     
   1.57937646744550        3.91054312645851        1.52592280759133     
  0.949891490836007        7.38438547309447        5.30943809903046     
   5.07439133633430        3.57774954216417        5.43896818520661     
   1.06287834739325        3.31781598241605        5.35911192101527     
   7.33569709854077        1.78520829633788        3.49400644688128     
   3.37554353368659        1.76451383418816        3.44420450337880     
   7.47615072955881        5.80680330400393        3.53916582440083     
   3.34387947357937        5.76072213557362        3.50391684837992     
   7.32127378908891        1.70478273039555        7.31559717375767     
   3.34787399306008        1.71223414290435        7.30449225314530     
   7.39170675228957        5.75608619938329        7.36025783805021     
   3.34780530646328        5.73660993988752        7.36633626876491     
   7.52332470598550        1.44482524879715        1.46132712901282     
   6.92379213694804        7.75075627496864        3.74777838684271     
   5.33592037947660        2.04845170485575        3.06667763003789     
   2.84013834568015        1.90793649560457        1.45079626780929     
   3.59076156253888        7.88712678923068        3.13251251825157     
   1.15410190418145        1.46865363758918        3.65092226704359     
   7.10276810646495        6.07165861648894        1.54989439565833     
   7.68056647149617        3.85944121947373        3.18392296011649     
   5.30963812495671        5.46719898165467        3.75410970714878     
   3.52022335441936        5.32698992733853        1.60620317317970     
   2.97952284961473        3.64538600141987        3.68044297987364     
   1.33727105466375        6.04936220987415        3.15254665829486     
   7.04279826355983        2.20190574526601        5.45172163858612     
   7.00465133425544        7.62783093608257        7.07079418367666     
   5.48425988024357        2.22877357980108        7.56682789667815     
   3.89923011292145        1.52350390973771        5.45536867613581     
   3.72071741450662        7.90637945911425        7.55240070283551     
   1.14787074417596        1.15385599853266        6.90633180081254     
   7.71929333170832        5.58136003527593        5.48021487710171     
   7.72580356692876        3.88168167277178        7.66345784957703     
   5.25458284646690        5.37972028602502        7.23462073561895     
   3.12062874545610        6.11536116956260        5.35978776998901     
   2.83834412173790        3.57657720873355        7.05789900343134     
   1.40404864110587        6.03965671366576        7.53290429651579     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.566590932394     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.888831560138832E-002 -0.276848636839619      -9.307800166021361E-002
  0.265757090512577      -0.547101639144194      -0.879256657667491     
  0.298144125425126       0.534077481769732      -6.694173752591354E-002
  0.519487936716829       0.296904792171351        1.05965980413161     
 -0.953709034123289       0.106429037496140      -0.490878771368756     
  0.961101126065196        1.01121692259731       0.784703109138053     
  0.397962986167510       0.678922470948330       0.171452667599374     
  0.305724129057399       0.339425993659039       0.408160283398929     
 -0.813331598399745       0.205438005507082      -0.476939162987474     
 -0.606201760912532      -0.770441030167684      -0.279434073011618     
  -1.79490994478430      -0.384177504972970       -1.50094848712224     
 -0.207559927536080      -0.390548058929315       -1.07807755402096     
  1.679108164038413E-002  0.423598058119955       0.102423588538761     
 -0.481533329288185      -0.567261254109896       0.605345424446864     
 -0.213952845917124       5.454608270709457E-002   1.11642617498163     
 -0.564283182585144       0.169468584388757       0.128362773157447     
  0.197293119770838      -0.441234773153605        1.07901957882877     
  0.935680853831385      -1.135625425390664E-002  2.935538087731398E-002
  0.887411210341229      -0.120785643480993       0.339089684155963     
  0.352089836035579      -0.139075706790775       0.112148000742898     
  0.223028688339771       0.287930698124302      -3.472676148542882E-002
  0.190766438926315      -0.848104892149668       0.357610719384707     
 -0.196764537073340       1.994873621158356E-002  0.270334241007011     
 -1.878135753247486E-002  0.665965544262979       0.310322942025818     
 -0.541342910206701      -5.794577699486140E-002  0.235993617447817     
  0.363408021624247       0.327151573858428      -0.430706701761588     
  0.112723837988246      -0.207564208196284       0.690726860178395     
  0.844520142766706       0.218548796196552       0.121509842690400     
  0.250837360236152      -0.322223972400529      -0.713771278746670     
 -0.312215432083848       0.515096504359503      -0.495442302072157     
 -0.505260450147165      -0.468362531189754       0.522199578784605     
 -0.772980828269498       1.330833429653283E-004 -0.737957353759847     
  0.178996498350295      -4.513855067058746E-002  0.237442557709855     
 -0.208467059572255       0.187688912861889      -0.162948270171826     
  5.663727101486777E-002 -0.641525791638632      -0.667369557859895     
  0.292105033272056       0.167027474958562       5.215782135282160E-002
 -0.301389972472468      -8.229326198347454E-002 -0.704069219574724     
 -9.615405236457326E-002 -7.152241779679006E-002  0.241191763145143     
  0.488269543714541      -6.361375954569441E-002 -0.404436008873039     
  0.357467915075520       0.240468547784912       0.279833392330055     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.03481706861052       -9.44966188375945       -5.34681011765286     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.9908310179273        8.00034166215538       -9.35067785495207     
**************************************************
     Configuration num.    235
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.188472133928407E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07355523835703       0.181658216363041       0.102279711320507     
  3.577595826371548E-002   8.10606189531994      -5.789513866962331E-002
 -2.696931969972623E-002 -2.947776865139930E-002   7.75527399590065     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54883133915922        8.00557546386429        1.45509593395265     
   1.48027013851139        8.00973528446669        1.51184172110474     
   5.63201870852583        3.92317789471767        1.55033394424524     
   5.09466498306220        7.52067638224715        5.25665030180305     
   1.58409892760035        3.92589705654451        1.52086480124962     
  0.949991716574191        7.38872859504637        5.32025606941101     
   5.07133398891013        3.56891083295531        5.43413009253803     
   1.06590805437581        3.31157789864296        5.36223370009387     
   7.32321417124409        1.76784718386034        3.50694427086013     
   3.35703130786519        1.77253735908462        3.42742551687373     
   7.48714653914546        5.79917077245939        3.52998836838896     
   3.33741245842590        5.74057544322790        3.51712391229464     
   7.32872405105946        1.70448874627934        7.31210560573425     
   3.36707004159093        1.70790928331440        7.29843280724554     
   7.38458140211218        5.75504660046236        7.37531552729083     
   3.34693950341290        5.74139477551206        7.37671709163448     
   7.54241595807752        1.39893665965115        1.47156061078100     
   6.95155533151069        7.79340367244626        3.75959232444619     
   5.32405839583978        2.03368691943013        3.03028732398909     
   2.84434524481679        1.88944033952872        1.50291389400324     
   3.60901203148118        7.90441375333737        3.11281928259332     
   1.15084694086836        1.43052296533253        3.65910342642275     
   7.10415518833326        6.08057179547925        1.49864594777877     
   7.64131970819107        3.87502674077750        3.13108329663560     
   5.28047304584862        5.46929018883380        3.74983712775702     
   3.53753175850459        5.32683326462279        1.64118681353052     
   2.96218065407107        3.64665050104526        3.70562987278841     
   1.35394335309246        6.03560609402398        3.17051185531521     
   7.06248532045703        2.19042675056773        5.43795137499693     
   7.02531446262797        7.60380569414255        7.04527778736754     
   5.50297475663306        2.21168390528293        7.59646189694572     
   3.93583747953416        1.56552634939012        5.45797947099257     
   3.72077629403900        7.94447567324304        7.55554808124631     
   1.16592230540530        1.18282724827825        6.90915027424897     
   7.72389240376535        5.58111351651177        5.46110561491821     
   7.74097899271113        3.88036141130098        7.63580237044767     
   5.23633286116659        5.33542742820214        7.26478702991378     
   3.13508211551806        6.12574763925324        5.34672875708190     
   2.81967007213523        3.55048902924039        7.06528974837376     
   1.40816802018163        6.02414145462018        7.55555147150671     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.487276742067     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.716037373714410E-003 -0.202795066972947      -5.181971645706232E-002
  0.391609472711556      -0.752095491518745      -0.688312029828357     
  0.264122127110526       0.507499196684949      -0.138824576885931     
  0.603768498313364       0.470261326984268       0.871032570656187     
 -0.964029655388298       1.111406254908740E-002 -0.511655736982878     
  0.873719760708788       0.932414677478448       0.640838383228994     
  0.617872396713412       0.909457230436422       0.244882676056276     
  0.241045405094212       0.409543954393947       0.435343399286911     
 -0.626957705727697       0.202067435773947      -0.706276803236477     
 -0.322150803626171      -0.989772839477459      -4.204259690566399E-002
  -1.82052448485237      -0.107448576918677       -1.52008606952924     
 -0.216216815455399      -0.153074952099587       -1.25665219271107     
  0.130143271351813       0.398625460797670       0.293319991971071     
 -0.709152965782179      -0.338901409442398       0.928347723281785     
  3.062783665839098E-002 -0.182834792567936       0.353062370145480     
 -0.571289053460957       5.212729676004811E-002  0.202395147612849     
  5.755529270127971E-002 -0.210880297943660       0.801792214426270     
  0.749723727821984      -0.451122255066398      -1.699977270182226E-002
  0.952899019095491      -6.412714055105435E-002  0.548242693581061     
  0.259105834378266       0.191925584374224      -0.435801416076123     
  0.171466961409948       0.235506018096855       0.172925550518195     
  0.111877287021541      -0.602174755390672       0.422928374688308     
 -0.199400529321410       7.715577431672427E-002  0.885169355243737     
  0.183787860683247       0.349645218969433       0.491239992681470     
 -0.268425758292856      -2.066831803101732E-002  0.318163232328632     
  0.212401546504880       0.264199786136793      -0.821126650827721     
  0.109439346983960      -0.309639390181546       0.560811890423532     
  0.776987210890584       0.265396397806939      -5.020274591755026E-003
  2.748684080160382E-002 -0.205558162022337      -0.530044399933599     
 -0.456227155817312       0.800794700074010      -0.450182891154645     
 -0.576630401316787      -0.475332466890524       0.341112478025227     
 -0.873875520304951      -0.463207020861926      -0.916720920595958     
  0.259710165093155      -0.497402899721047       0.104256398562987     
 -0.277196728074992       2.223495166587025E-002 -0.145110453044866     
 -1.783691107703870E-002 -0.678896632768578      -0.248587141082079     
  0.237943867648350       9.522606080999355E-002  0.228618536772639     
 -0.219465288394862       0.115213799988287      -0.914409869766760     
 -0.200215910453173      -4.913447499718070E-002  0.722627095412025     
  0.615940324442279       0.146935532600889      -0.325844303918337     
  0.438614981034407       0.285961384038000       0.179043332739962     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.07451162804169       -4.21703264116386       -2.77835731574070     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.9855202788152        6.54215230519871       -9.37448562290178     
**************************************************
     Configuration num.    236
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.196700310651459E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07291820209266       0.182098107322652       9.984573572631418E-002
  3.576298149438590E-002   8.10710513479361      -5.282261895374313E-002
 -2.696807286149658E-002 -2.947640584325099E-002   7.75491545619083     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.55072805863114        8.00971379031462        1.45975707458626     
   1.47316373393787        8.02305246006915        1.50962856642154     
   5.63140221619173        3.92755446110469        1.55691250777331     
   5.09633430520731        7.51000078586767        5.25688152737987     
   1.58673188299860        3.93879153293180        1.51547934133449     
  0.951285037940101        7.39411258755701        5.32926817412779     
   5.06798233341135        3.56490909875922        5.42878251381561     
   1.06849495586032        3.30734335969331        5.36402048001976     
   7.30773692666936        1.75761121035889        3.51434585833798     
   3.33913905590327        1.77598132391583        3.41235393242093     
   7.48648279622921        5.79551186506662        3.51503410454175     
   3.32963252200949        5.72183507817007        3.52170231128278     
   7.33343657144157        1.70695382981695        7.30891321954002     
   3.37919016126888        1.70293877376373        7.29480276006441     
   7.37598197620067        5.75592314161833        7.38779955299612     
   3.34217272046283        5.74546836044710        7.38448058587675     
   7.55793763892171        1.35692118768548        1.49038021086819     
   6.98602674546649        7.82646307461131        3.76696257562747     
   5.32730353657661        2.02081905741929        3.00876485558407     
   2.85538789973529        1.87661335401893        1.53868377568550     
   3.62663209162405        7.92393932117240        3.09903415396727     
   1.15235804161813        1.38893110024898        3.67321844252974     
   7.10113887491545        6.09127980315404        1.46876682657066     
   7.60913291482567        3.89358254543117        3.09056360500425     
   5.25604900306634        5.47098687392830        3.75226763513474     
   3.55574917361245        5.32959325928354        1.65549136155677     
   2.94789250088949        3.64334734153077        3.73561314490151     
   1.37302502662393        6.03006436736571        3.18756318206750     
   7.07552324257408        2.18014887032446        5.41945171903284     
   7.03280749654883        7.59863144561373        7.01690413338509     
   5.50855821401098        2.19372696172577        7.62286515596534     
   3.95172353446421        1.59545103686286        5.44312947997479     
   3.72500384996989        7.96808742098642        7.55666041538282     
   1.17510594952241        1.20881232745850        6.90782879908056     
   7.72847970822406        5.56909027772812        5.43785011002038     
   7.75583848567229        3.88366160141320        7.61547891758700     
   5.21201940953931        5.29800986525576        7.26981627414711     
   3.14279613668534        6.13176637288847        5.34734748319359     
   2.81339508067965        3.53020680371108        7.06339090833817     
   1.41906066524244        6.01717467496124        7.57518059655830     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.433191283511     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.107640622131770      -8.856979896776702E-002  3.350374027082155E-003
  0.553446215010758      -0.934511548581797      -0.459792532004603     
  0.174376735943178       0.413422133521951      -0.190849521134096     
  0.627422195448335       0.608218302883357       0.698359929704124     
 -0.927704931364484      -6.494364193394499E-002 -0.495507544353509     
  0.798480413999022       0.823590789912673       0.444811775679703     
  0.730677780428516        1.05259843578897       0.270303101513930     
  0.227509854134037       0.436632907579348       0.401584756931830     
 -0.336868709775261       0.154835697647786      -0.855100961795094     
 -8.647251701867538E-003  -1.14010211296351       0.331472394628133     
  -1.66076077861707       0.154816744168308       -1.36330676666928     
 -0.214586991113541       9.646510505881217E-002  -1.13251352475867     
  0.141134270504519       0.358705339436495       0.411584074299583     
 -0.779157471028520      -0.116956984235762       0.908386376103116     
  0.210056222443240      -0.282311301887737      -0.428772220930301     
 -0.496270084584246      -3.910635230846964E-002  0.173723055889844     
 -0.102517630892718       6.395559664516408E-002  0.459529552857663     
  0.495752798206969      -0.851174575736760      -1.205729952819160E-002
  0.913393249540137       3.068866963230473E-002  0.643109609464658     
  8.938250406702947E-002  0.490415541554994      -0.875612846847847     
  0.135991471102722       0.135384863627417       0.285365388201017     
 -5.985634035196285E-003 -0.349540229150637       0.408382818728643     
 -0.212995061638385       0.115593068156576        1.32232264051234     
  0.383595030295356       6.914734908918484E-002  0.554219506085331     
 -3.199418563607292E-002  5.566236921936332E-003  0.316534841946834     
  6.470513560537124E-002  0.183415604120292       -1.04396246968957     
  0.105029376345161      -0.343588699422697       0.316637666193463     
  0.600922577477731       0.237746363163082      -0.158941305486338     
 -0.154681631515738      -9.327567468749567E-002 -0.255947444721654     
 -0.504585072092013       0.827920129626515      -0.344352576456110     
 -0.517345593025588      -0.473869905768452       0.178249390328641     
 -0.941507846919777      -0.846331662770690      -0.829032380967374     
  0.289088896155486      -0.806581159324842       1.448209449096076E-002
 -0.298012319610599      -0.113900651183327      -5.822124939814264E-002
 -8.976697894858640E-002 -0.584217672158463       8.782696461579229E-002
  0.146995219948331       1.392146068296614E-002  0.395183063547414     
 -9.069962033335581E-002  0.274872353490296      -0.967348882011584     
 -0.259228301078847      -3.104849632097343E-002  0.918686270947604     
  0.645098036468410       0.297734246134661      -0.197112793925362     
  0.419125451257269       0.307591084338111       0.140902021134735     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.69022024337957        1.64485514305875       0.251846316795605     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.0380296905007        5.68723325510431       -9.06870952949255     
**************************************************
     Configuration num.    237
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.196700310651459E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07148710805145       0.184267728059932       9.654980840185304E-002
  3.574319690105075E-002   8.10738049159045      -4.675677263480621E-002
 -2.696434274306364E-002 -2.947232878200262E-002   7.75384282659531     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.55187777395746        8.01338129047031        1.46502940172256     
   1.46656010301927        8.03432171904973        1.50761219093719     
   5.63080030459400        3.93297214887154        1.56240511998004     
   5.09887179542930        7.50100978186517        5.25779772635516     
   1.58832791380684        3.95100963967064        1.50908017836140     
  0.954096216845435        7.40083927225680        5.33997971830722     
   5.06532489905438        3.56300879723558        5.42371173688753     
   1.07215393935187        3.30363432846773        5.36583365606235     
   7.28908997555740        1.74978948362309        3.51828044478251     
   3.32028294281850        1.77494320506638        3.39860089652376     
   7.47800926543198        5.79304634482130        3.49509281422623     
   3.31933601337770        5.70376422718340        3.52012591366806     
   7.33851123020947        1.71289223887214        7.30651919634982     
   3.38790357523177        1.69818580039394        7.29495847409147     
   7.36875186665520        5.75603212776295        7.39883630254785     
   3.33530326575879        5.75071578468334        7.39389218498462     
   7.57056782062806        1.31866511919818        1.51507963647360     
   7.02681727025919        7.84936772789968        3.77412393136725     
   5.33997660099502        2.01051412495093        2.99540463172062     
   2.86856730756329        1.86966464807793        1.56205464799824     
   3.64441792198076        7.94380752115262        3.09045240311889     
   1.15525676110312        1.34098521541855        3.69337374266552     
   7.09545197132953        6.10279063541584        1.45891246071355     
   7.58244677978615        3.91392565594199        3.05629412090580     
   5.23400323196340        5.47476021399661        3.76007153561674     
   3.57504995414800        5.33595129533268        1.65687619890816     
   2.93284798323369        3.63332160489232        3.76916355860167     
   1.39792131746802        6.02625690747250        3.20352448294074     
   7.08459385145075        2.17037977619813        5.39561683867407     
   7.02962770779370        7.60672532565892        6.98416496523104     
   5.50702214191240        2.17124616189361        7.64719055583920     
   3.95410861581933        1.61114133551804        5.41171245540137     
   3.73470923686812        7.97586912352225        7.55793463510984     
   1.18052412878668        1.23148709529564        6.90522177527400     
   7.73350609036279        5.54656138045954        5.41325936834079     
   7.77235316622829        3.88759675716623        7.59893858673245     
   5.18316147525693        5.26288327616185        7.25945544119654     
   3.14299891822238        6.13420372860808        5.36389925170167     
   2.81598176198299        3.51655637701881        7.05718313740580     
   1.43896746198070        6.01550347160204        7.60005579026457     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.428776783323     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.235934701272426       4.040153185349182E-002  5.929835619402969E-002
  0.753816136817263       -1.11690374373584      -0.190392127475230     
  4.164510571520617E-002  0.275956624156198      -0.237995972616030     
  0.585196269214468       0.707058184153554       0.554638725053397     
 -0.870934357276357      -0.124349567486998      -0.444070879590845     
  0.724442398019415       0.684247325375700       0.180284555870750     
  0.730855280653293        1.08383213619386       0.254025467127960     
  0.235510826658086       0.431266401896314       0.304265844057934     
  2.672674940418491E-002  8.423785154497891E-002 -0.967538554222434     
  0.309476803024952       -1.24588750300792       0.809050832386991     
  -1.37427231036765       0.447031704839947       -1.05294045363178     
 -0.163630423413513       0.357692199704300      -0.735885043504995     
  5.972798489970357E-002  0.287465421397063       0.454088902507664     
 -0.750453004590501       1.160159330810001E-002  0.687513163667820     
  0.303283390317174      -0.220986274589121       -1.09496599274656     
 -0.308046876899055      -0.123688615805078       6.785628665833945E-002
 -0.281197226064085       0.361083666826817       7.698683418463211E-002
  0.205083626974483       -1.21130131439743       2.228812417058172E-003
  0.809958484899138       0.141899393667263       0.663482645893824     
 -9.514930904481993E-002  0.724769717442833       -1.27260081364141     
  0.106063730715420       3.832818588280064E-003  0.321937629541785     
 -0.108351660701933      -8.989866430711678E-002  0.335518300325079     
 -0.205006356016362       0.124125747638672        1.45042505900909     
  0.565925253993653      -0.220220242626160       0.538221951101999     
  0.140356188138653      -1.328498782794240E-002  0.261677872601116     
 -5.883527916578937E-002  9.375267981281617E-002  -1.14040264435156     
  0.123114407667769      -0.289011521854800       4.304886692106417E-003
  0.321087747870034       0.182250651668184      -0.320618253174308     
 -0.313681847092038       3.118430428953333E-002  0.131695198516191     
 -0.448898185415239       0.626458207539444      -0.151510710227538     
 -0.393942733978310      -0.431634034524298       2.467862335986891E-002
 -0.966602154332800       -1.07397621125212      -0.513611926078482     
  0.258286261396571      -0.903377573787815      -4.534224152599545E-002
 -0.296773003471848      -0.225040658680702       7.166563761630793E-002
 -0.152396627233882      -0.394309981842772       0.375344907014507     
  2.288410778368814E-002 -4.817835374316635E-002  0.560413653434658     
  0.107840654383892       0.407002721401269      -0.903254139845784     
 -0.270456229394979      -4.081329280002215E-002  0.819731020422969     
  0.625978160911543       0.352975673408929      -5.299341991897882E-002
  0.228975751511429       0.318979117146435       0.130653847205351     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.59210935762473        6.24866119858030        2.16097922088097     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.2829503837196        5.02827864900630       -8.37813427832101     
**************************************************
     Configuration num.    238
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.196700310651459E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07005138491710       0.187579274889706       9.259834283567697E-002
  3.572495399505422E-002   8.10760123684982      -4.120564300764469E-002
 -2.695825517322816E-002 -2.946567499995148E-002   7.75209229033488     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.55202316422922        8.01718231542895        1.47033307358101     
   1.46133943273737        8.04437605039594        1.50461545742552     
   5.63029194282901        3.93953065672732        1.56650149955159     
   5.10201290584135        7.49415786121126        5.25822682240748     
   1.58813763529668        3.96347215210641        1.50143704217467     
  0.958154113274098        7.40912159079192        5.35042835263583     
   5.06352079801331        3.56259206745343        5.41854565423427     
   1.07725423679983        3.30053702107292        5.36628298683608     
   7.26972713658043        1.74357573706249        3.51681174268392     
   3.30141417232011        1.76907066176486        3.38794988750083     
   7.46414714056968        5.79360278756323        3.47170118034742     
   3.30722376232760        5.68781486495513        3.51335746202845     
   7.34424512199268        1.72009840953136        7.30512541156839     
   3.39438592148099        1.69386186132091        7.29761301102272     
   7.36206185809758        5.75647405692008        7.40485665910258     
   3.32739792037978        5.75653955019772        7.40449897216827     
   7.57980335872977        1.28847933617341        1.54036042442816     
   7.07036100994233        7.85777325716357        3.77888533068766     
   5.36231032419957        2.00550826053676        2.98949324956945     
   2.88001483898605        1.87354723320391        1.57005442539339     
   3.66306379798762        7.96318757056020        3.08688642315966     
   1.16054098641460        1.29310916194750        3.71651690545183     
   7.08672091884303        6.11746956554747        1.47083107410852     
   7.56629348780145        3.93112855794253        3.02937235938098     
   5.21556868148383        5.47918182345877        3.77072121577297     
   3.59212271041534        5.34636367615697        1.64324954043473     
   2.92000173548986        3.62044144198933        3.79943813036669     
   1.42561743909439        6.02426000651407        3.21732192237013     
   7.08927420679619        2.16323297520402        5.36884395729153     
   7.01970035779760        7.62415578084782        6.94647987121480     
   5.50059885815961        2.14501128682967        7.66658319925982     
   3.94346719474302        1.61078342459407        5.36823719967415     
   3.74684148026884        7.96622633450017        7.55600306788827     
   1.18231350862494        1.25142809920284        6.90358298341871     
   7.73513730453527        5.51728528296428        5.39186195959857     
   7.78940586422346        3.89126074060309        7.58924505518203     
   5.15694718573578        5.23390173025484        7.23361276275437     
   3.13669925706300        6.13622128109577        5.38941204010072     
   2.82914162950132        3.51008810488705        7.04875644947903     
   1.45955045989078        6.01878240391863        7.62908668661818     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.468334465913     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.374776064481763       0.149488391539842       8.795752551071072E-002
  0.972789280046950       -1.27175832044266       6.893879984885776E-002
 -9.894001924646403E-002  0.132542420482253      -0.300853825629496     
  0.480398333003706       0.759788411488360       0.456750923523413     
 -0.797640014759231      -0.183456729286103      -0.378678117446308     
  0.669685239885150       0.527475617546483      -8.480349481789838E-002
  0.632612462454632       0.990126790970305       0.205692379609356     
  0.242098722727414       0.403060188177158       0.186755968532400     
  0.452033983044569       2.200109623118654E-003  -1.00562986620639     
  0.569944627024914       -1.25600056943478        1.22929156416527     
  -1.03522460236974       0.689523180006541      -0.606401406196704     
 -9.439127029924606E-003  0.569606775022792      -0.254423054529021     
 -9.245395153533072E-002  0.220104938767975       0.415844526718752     
 -0.662890321464851       7.352113506193879E-003  0.406059999405475     
  0.303717673000655      -7.671972245338386E-002  -1.44834875716249     
 -1.437788362507887E-002 -0.176398143694753      -0.125743227276744     
 -0.445182487846548       0.617789038378655      -0.263776989257579     
 -8.622304697920420E-002  -1.46863209951109       1.338604573013936E-002
  0.628075262693361       0.236337995249859       0.617444148535588     
 -0.227336423684778       0.824109290983152       -1.51758305610669     
  7.766803483780267E-002 -0.159739542696877       0.269944630400668     
 -0.197925514170056       0.145743530710116       0.217639347638473     
 -0.160154164413918       7.396039955238079E-002   1.14187016808429     
  0.686471594305035      -0.429069527738326       0.467297984975935     
  0.228799439663239      -7.080621082983481E-002  0.162172520889553     
 -0.130824345477794       1.516856908858976E-002  -1.03925011904473     
  0.160427257116633      -0.167394161125452      -0.304335899477968     
 -2.611877890917314E-002  0.121454211724445      -0.475591397862494     
 -0.428128915456666       0.145500540568003       0.544881485274079     
 -0.320221824135019       0.309966453697197       0.121863587135269     
 -0.239054671421613      -0.347351167743324      -9.856504428775267E-002
 -0.906013280354815       -1.10999364853543      -7.208494078577676E-002
  0.179040450108654      -0.745655319763574      -6.512979489261052E-002
 -0.276267258670556      -0.316367735816095       0.203849469133014     
 -0.189990946154213      -0.153140243809253       0.556121341577528     
 -0.124722619926700      -6.236035399286657E-002  0.686064892539844     
  0.343816082608962       0.501588808476800      -0.724683390951143     
 -0.263660366902832      -7.334752343739206E-002  0.547189760261404     
  0.557221765004279       0.319636222206784       5.649052424471533E-002
 -8.578627468922105E-002  0.319361613437626       0.129130594129882     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.3874771059945        8.09538988790653        2.49168854227033     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.8022662278241        4.58759317834126       -7.39796817992553     
**************************************************
     Configuration num.    239
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.196700310651459E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10801228451975       0.256757031061357       2.839967537650463E-002
  3.559491691124619E-002   8.12477666288134       1.814831333391986E-002
 -2.689166813662285E-002 -2.939289462317838E-002   7.73294458034710     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.52834472550030        8.10699787947989        1.52028860133533     
   1.52884995342088        8.03923213547753        1.49531586595848     
   5.64025196628463        4.00789803123935        1.52942339289704     
   5.18750543557455        7.52160908929829        5.32244235516280     
   1.53554609560215        4.06963174885779        1.40880561215007     
   1.06773784678158        7.50039212156645        5.42634004584845     
   5.10123177528936        3.59738647172581        5.36237344506404     
   1.15039801201030        3.33863522055977        5.37024454195381     
   7.39830453449130        1.76516947361937        3.42951957794982     
   3.25762676591790        1.58112894690917        3.43916122180634     
   7.38144663467026        5.81035232584009        3.42507847260551     
   3.27836274048137        5.69536559435253        3.47261253078231     
   7.32010729704748        1.81589842235316        7.38150951820353     
   3.39002255615679        1.62584366931138        7.29656088867926     
   7.36520481291794        5.84278751933825        7.21831104440288     
   3.39702559104457        5.79269427994219        7.33532833799118     
   7.59897929714343        1.42403956606144        1.47698996985130     
   7.00254832418941        7.73810147573736        3.83312766122198     
   5.43268635338425        2.16866918934031        3.20008438170823     
   2.93884596275589        1.97313400141715        1.50353639788740     
   3.71076232553437        7.82887225501448        3.06889375858641     
   1.09529821611291        1.22503639386953        3.74160875748301     
   6.88270438363142        6.16347097766989        1.33982671918734     
   7.84342804463594        4.00883307089391        3.08513114185802     
   5.19905010644903        5.39453544176382        3.77958875985472     
   3.72405862895382        5.38480266231063        1.52806696395139     
   2.98364750123604        3.50903794237644        3.68635086774895     
   1.39090080532923        6.04331328505214        3.03717098612623     
   7.08434728457160        2.18315706719595        5.46592562641201     
   7.08086002854084        7.66967877163929        6.95996196148630     
   5.46638487341596        2.05455768366510        7.65966516679676     
   3.48503039165217        1.21104463164380        5.49453625720698     
   3.73636800902473        7.86911771140085        7.62193804790463     
   1.13897223103083        1.20201221828865        7.09662567313058     
   7.74682681028036        5.49518197056810        5.39638706545562     
   7.69954959867287        4.00213282927391        7.72741995102275     
   5.36989029296078        5.54822103046810        6.93243940800510     
   2.91153407265085        6.01022705605396        5.37704929028797     
   3.10173391313428        3.57140443954501        6.88559926700594     
   1.35481088124141        6.11448732400841        7.72421233745605     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.583623391241     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.118442890009721      -0.234770265400397      -0.279238937068094     
  0.299302204102172      -0.741509229853526      -0.278822840527465     
 -4.761293358589067E-002 -0.389242646167972      -0.121979719725610     
 -4.146242407233308E-002  0.184323101295460       0.551965049351253     
  2.080612530648047E-002 -0.566433051543272       0.366240110011559     
 -0.333690174659854       0.202910543725063       0.187023385583113     
 -4.370925862185982E-002 -0.401682439972537       2.677228298175598E-002
  6.955568619019743E-002 -0.101412109320377      -7.968908989113170E-002
  -1.63628896896340       0.605866768312661       0.656123736156270     
  0.520542156190284       0.977438534563572       3.338767897722905E-002
  0.296604976296326       0.968235464224869       2.012848763456340E-002
  0.103089554257850       0.106544653517435      -0.587908806253608     
  0.828958478784622      -0.120542254072344      -0.999331585847853     
 -0.669177489878201       0.554367409356879       0.929990195573028     
 -0.250311730835748      -2.979498276755752E-002   1.31080303680231     
 -0.351577772554874      -6.229428519286374E-002 -0.206961783793220     
 -0.295592047556586      -0.100085067156392        1.21168526755258     
  0.269382675127184      -0.304423737375665      -0.513349768972787     
  0.675975252087524      -0.438640141786114      -3.330839807354581E-002
  6.030905099397874E-002 -0.317168888830483      -0.122612591905678     
 -0.233191966753439       0.535398761778570       0.528146987196450     
  0.820664640947823      -0.152138823115992       0.125609146450740     
  0.253547238740519      -0.208979124484330        1.70333560705735     
 -0.431018962810438      -0.347652784321333       3.332236028871115E-002
  0.228301982238165       0.207474527199920       0.194185747668633     
 -0.529416546750805      -8.146982383428573E-002  0.138729585499676     
 -0.311403169256092      -5.935640100675567E-002  0.690945525862026     
  0.226306036415977      -5.621223838667901E-002  0.247008302659606     
  0.297254424020283       0.154206911499413      -0.795521087881485     
 -0.178329543014465       0.902105010945835      -0.643314879451585     
 -0.409951904625487       0.184185843165020       7.463964591680444E-002
  0.431505551653167       0.271425934006660       -2.19216176327202     
 -5.083724807741450E-002 -7.754462465749215E-002  0.296387463082466     
 -0.256080080682446       0.281094901670589      -0.535456097044726     
  0.441553291844641       6.421603284473773E-002 -0.610614675619001     
  0.259986502282817      -0.345573156408026      -0.443243856627356     
 -0.939802962394757      -0.443509032938416      -0.316873932747696     
  0.625777756555013       0.109422643207049      -0.307060383818840     
 -0.335777062160237      -0.240030248088349       0.260658373659265     
  0.476145180241014      -0.492951040126237      -0.522977038489299     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.0967510637257       -18.6044418846921       0.552296441441567     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.42110655417478       0.227723280914071        1.46222755222075     
**************************************************
     Configuration num.    240
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.196700310651459E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11837272151701       0.297977264301513       8.448080990558559E-003
  3.553052083161821E-002   8.12321793985133       3.477861492182835E-002
 -2.685644816508100E-002 -2.935439879934569E-002   7.72281675608953     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.52103988335511        8.13676905097609        1.52453393093245     
   1.57134370878193        7.99534601879578        1.49087449134565     
   5.64048477091559        4.02026429135490        1.50252104648461     
   5.20481454224681        7.55018583144268        5.35605963495665     
   1.50327188810808        4.07520894382742        1.39847436328367     
   1.10078909842272        7.51855767200187        5.44115444790905     
   5.11638600972517        3.60610562949738        5.34250848204569     
   1.17013788480612        3.35589381259260        5.36077038957826     
   7.39115873053894        1.85002377469756        3.45488792933584     
   3.29502797432632        1.59686756731735        3.45868750217561     
   7.41678961100855        5.81489881510580        3.46884722194283     
   3.28738065041150        5.74031733329986        3.44186703075927     
   7.32752483630898        1.85010115675609        7.34739635234508     
   3.33775582487245        1.63124055513333        7.30791166954267     
   7.36177319923023        5.88403878574835        7.21966230412585     
   3.41375390639931        5.78791373341786        7.25041450834771     
   7.59656133272871        1.49350339070604        1.55283474778499     
   6.90690892719926        7.82722319872650        3.78494237022657     
   5.52547436577355        2.14229235809025        3.29338865252186     
   2.99256902477110        1.83484356844255        1.49578673583899     
   3.60171657499350        7.84556650497226        3.14382260802227     
   1.20368434046879        1.26628006843269        3.72194572304818     
   6.85826968178285        6.08423145840443        1.45616060469059     
   7.85617873608710        4.00187097791289        3.16435048527102     
   5.22954483018371        5.41667217903214        3.76958351447498     
   3.65070638833788        5.36240249119625        1.47371053715483     
   2.96576233845935        3.46248855699199        3.75192777767245     
   1.41687733406929        6.04331520113686        3.01927994159985     
   7.20245404430805        2.20150432958047        5.44773108275648     
   7.14502626435196        7.81270510735687        6.92560005841948     
   5.39444308801176        2.15465326583265        7.62709644871673     
   3.42265125185311        1.18872971989454        5.34903042898490     
   3.65003216967532        7.86029116090005        7.72862673811099     
   1.08717557012526        1.24207650622435        7.05147023506697     
   7.85288261383895        5.60211463911865        5.35932037801525     
   7.62596215689249        3.99857905342818        7.58862709618515     
   5.27463510046749        5.67795356304416        6.85584240312350     
   2.95253965822135        5.95595334443530        5.31563630085209     
   3.09206392767695        3.54316579024536        6.82616548871237     
   1.46951770526069        6.00689172652804        7.51241371362800     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.793565823122     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.290501548560963      -0.169019247130476       0.572513311263423     
 -0.161475040671390      -0.236722567088962       0.283261325012391     
 -0.159192881696243      -0.407024946167612       0.401268535935907     
 -8.269146374700639E-002  0.553626684216029      -0.470953752081917     
  0.131923639560459      -0.783800158002124       0.452233001862491     
 -0.200427896427097       0.464806759663781      -0.493941999458574     
 -0.152735323550344      -0.376791196659439      -5.261399646945081E-002
  5.894848809738946E-002 -0.311229797961179      -0.245992703008929     
  0.511558312337661      -0.253643376431709       0.732786720582183     
 -0.335085761715474       0.425076716946243      -0.248565613151976     
 -0.382931994615174        1.43888840452312      -0.311721592597711     
  0.586008187284778      -0.215113851200767      -0.543622973631894     
  0.319548835936282      -0.136722754641658      -0.340703723439023     
 -0.227277852559251       0.260300956097485      -0.591824632056462     
  1.514351906225975E-003  0.321054144012943       0.600342806891017     
  -1.12292305832217      -0.147613401498924       3.328355555937149E-002
 -0.302495388888103      -0.140589266501323      -0.462387421841576     
  0.696999574736084      -0.891291047146099      -0.322950190953619     
 -0.666679983213523       0.237222799618689      -0.564161477164309     
 -0.122460312835624       0.839304151242129      -3.513720645318546E-002
  0.687844233711684       9.931718778003020E-003 -0.231345199137867     
 -0.833800244439181      -0.387479205012365      -6.246784543302526E-002
  0.561594707453240       0.295061981314887       0.336420789835368     
 -0.230356943517382      -0.115453742828561      -0.447819716754301     
 -0.176581068357792       4.918088886812591E-002  8.273202640067007E-002
 -0.167508297600789      -0.202667233695791       4.825612499547435E-002
  0.247608192740010       0.524544229156481      -7.431582530301678E-002
 -0.148762807034870      -0.217062930535338      -9.635151786251424E-002
 -0.466880933413062       0.341470253127473      -0.640488559751699     
 -0.364094493084934      -0.347481101642130       0.294479002543197     
  0.454494213599004      -0.407725941865064      -0.132477635085416     
  0.753059500055126       0.182933393047295       0.783024199713855     
  7.231198612124852E-002  0.139400932896217      -0.525592908410405     
  0.481964638761086       0.132528728634098       0.135855871231830     
 -0.124078533055947       0.277248223438219      -0.154184201541039     
  0.348827003765891       0.145711284130292       0.290097850096113     
 -7.425975597904977E-002 -0.873516125617998       0.128124684587050     
  0.448101609288561       0.417808255139868       0.339249866777587     
 -0.122861092767762      -0.244538276936264       0.787480676723493     
 -3.114688013844958E-002 -0.172583346425496       0.740773716294169     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.3425466667056       -19.3911328674704       -5.36151557262495     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.48907123486766       0.453181970435714        2.03814871504617     
**************************************************
     Configuration num.    241
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.178940169637977E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12004279438031       0.309401923827073       4.702413738356913E-003
  3.551049249767484E-002   8.12225772154392       3.934804108235626E-002
 -2.684814367688714E-002 -2.934532190059486E-002   7.72042872471302     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.52034917274714        8.14351241244978        1.52818316201799     
   1.58167656320015        7.98243986705052        1.49149455735164     
   5.63932238054731        4.02247561869662        1.49771026296241     
   5.20887142662963        7.55960129682658        5.36475184497276     
   1.49420813416296        4.07190344545712        1.39838690229246     
   1.10901909860901        7.52371253390193        5.44398067351777     
   5.12061186474120        3.60599103547900        5.33855375277384     
   1.17588580152492        3.36009821085852        5.35742400252620     
   7.38601981136498        1.87225081494171        3.46866064613654     
   3.30154134470350        1.60534114516648        3.46565705396889     
   7.42208120274300        5.83478839610900        3.47844237531403     
   3.29342795947767        5.75020893010727        3.42918362663774     
   7.33361122022448        1.85786565758946        7.33433805314951     
   3.31793064322399        1.63592187744493        7.30984595053968     
   7.36040740402421        5.89878435572109        7.22866277058290     
   3.40812338294349        5.78406854306269        7.22872844062817     
   7.57808743623728        1.51124199757378        1.56599219945069     
   6.90440530333608        7.82167672730388        3.76251654747101     
   5.55080652717504        2.13783187214609        3.30660346845248     
   3.00765871973148        1.82009442590321        1.48789094948141     
   3.59374428365521        7.86281472597695        3.16725262915292     
   1.21392704014850        1.26186257152641        3.71817228508388     
   6.86831977057556        6.06853708622835        1.51242906408063     
   7.85765830202228        3.98638703400986        3.17098309346584     
   5.23457042573338        5.42396527575562        3.77250477067374     
   3.62271141848371        5.34612471406848        1.45986837247753     
   2.96472621286351        3.46273147175390        3.77269811232904     
   1.42088436189059        6.03844277590336        3.00922464741773     
   7.22183539433177        2.21766960164278        5.42071989904270     
   7.15075941067531        7.84730626075482        6.91787510384738     
   5.38526409679298        2.17258126189576        7.62148624060931     
   3.43273239424702        1.19041819874309        5.30796783549528     
   3.63358363817833        7.86297680564720        7.74586212352740     
   1.08079508220951        1.26234703590242        7.03723569600722     
   7.87576381651342        5.64151327915596        5.34450455452401     
   7.61931797307775        3.99896167134474        7.55839178299581     
   5.23318680104077        5.68497856672354        6.83709219269144     
   2.98058973278242        5.95360073292055        5.31205662842453     
   3.08264787325460        3.52474200547321        6.83174189679661     
   1.50892571925932        5.96794980333592        7.46733625730373     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.613540983737     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.335823629688676      -7.399140793427339E-002  0.714180957738706     
 -0.276007242074897      -7.008148124580657E-002  0.456595186034466     
 -0.153851276821945      -0.444615465208348       0.531141632426750     
 -0.110152623231071       0.560718241397556      -0.721717639388442     
  0.138368526145647      -0.843226655152678       0.507183639805962     
 -0.107570265211819       0.428861355780501      -0.681184790085423     
 -0.227890758160814      -0.326873385510243      -6.963590138637202E-002
 -2.432875211972250E-002 -0.233781709841588      -0.298138249530812     
   1.03950011093232      -0.434390350701531       0.430282690448116     
 -0.479083509456404       0.419582926564408      -0.591783104353860     
 -0.413296917224591        1.08119590558521      -0.463998728156542     
  0.649003971516293      -0.281744290145133      -0.405436662991720     
  7.849303008561762E-002 -2.508351803496319E-002 -0.234396200757473     
 -1.220717316471872E-002  0.185711448667528      -0.793511439998358     
  3.579280297448008E-002  0.224182083804006       0.352646936724822     
  -1.20465611892240      -0.229125968802771       0.181565533897552     
 -0.149669533855430      -0.229253481042058      -0.811325455274590     
  0.637051361896775      -0.793675240386462      -0.145040054526831     
  -1.18823510782469       0.371377769901834      -0.631549738472318     
 -0.206761278923797       0.955156258381253       0.150290689057492     
  0.778976166353671      -0.283220184565340      -0.466660351979439     
 -0.946975818074265      -0.424686502677266      -6.836737270544163E-002
  0.539610487745494       0.404001392856707      -0.299336939690300     
 -0.223389312449981       0.262467415487464      -0.431893406610406     
 -0.258042960974031       1.643505018547758E-002  1.283895874830457E-002
  3.122577156254758E-002 -0.149268972843189       8.707825460175585E-002
  0.358935129837221       0.577568286080961      -0.224360815848503     
 -0.131485652629440      -0.171138416386430      -9.832775999915616E-002
 -0.573267799273503       0.277284712096873      -0.204838333185650     
 -0.354024455211958      -0.555557980936243       0.500012106838442     
  0.582402071168580      -0.520409716985306      -0.235459492550350     
  0.755067476838505       0.160706053271573        1.57093838931797     
  9.045838575852633E-002  0.120087743879938      -0.661982808007180     
  0.646668028878634       7.522582547621522E-003  0.254707188991521     
 -0.217701258327501       0.248846074914836       0.158936792124818     
  0.250324601658433       0.295862568992065       0.367258808627855     
  0.692946353075304      -0.863357128448797       0.291697839528021     
  0.275120905611630       0.511201122010307       0.243137092314743     
 -7.905849687809767E-002 -0.159955704476885       0.751061532108786     
 -0.585368582767902       3.326920673783969E-002  0.978211893504611     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.5739392006534       -17.8966634139044       -2.97263826886298     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.62232180130814       0.152056884112852        1.92515653690818     
**************************************************
     Configuration num.    242
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.178940169637977E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12154736968973       0.320441434692236       2.570199431764918E-003
  3.549110946915453E-002   8.12085719445990       4.317264842700082E-002
 -2.684055336836179E-002 -2.933702560831980E-002   7.71824606222904     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.52050825730161        8.14911336324375        1.53331490822309     
   1.59158929225804        7.96944435945486        1.49284888048875     
   5.63741828324545        4.02424725250231        1.49467014734066     
   5.21279081014525        7.56933573618816        5.37291775761642     
   1.48528202785356        4.06750320345821        1.39896508631489     
   1.11699194735483        7.52914577560315        5.44526628026364     
   5.12465000358656        3.60509050081598        5.33565130706321     
   1.18142742083020        3.36406479172633        5.35452121036962     
   7.38411047977326        1.89084591981415        3.48422143315335     
   3.30524729742837        1.61368961633840        3.47128524365786     
   7.42576617552297        5.85798176656819        3.48658650153006     
   3.30286763852540        5.75834805299411        3.41642827904700     
   7.34123145602424        1.86498820969389        7.32312349218434     
   3.29812471803441        1.63991080992338        7.30861625964765     
   7.35917082925357        5.91427060120967        7.24118307585799     
   3.39712493084628        5.77907029569039        7.20909673473220     
   7.55492942753753        1.52419701495767        1.57262591312318     
   6.90877466995819        7.80315941939962        3.73874094901095     
   5.56078789489919        2.13664942285367        3.31001108797552     
   3.02077753331283        1.81979384244614        1.48450502068136     
   3.59525636413187        7.87789082391897        3.18809404288484     
   1.20911312437931        1.25012569446744        3.71590392200563     
   6.88853183743064        6.05620817933319        1.56596809985660     
   7.85710973774716        3.97203900273041        3.17047892729766     
   5.23636063094551        5.42987647181509        3.77596300715838     
   3.59299456097693        5.32657145883343        1.44833990826730     
   2.97160552779147        3.46850182067355        3.78992856657055     
   1.42515721882898        6.02975642632676        2.99719402539707     
   7.23535860740359        2.23633549484049        5.39206186825943     
   7.15059958276148        7.87413217347546        6.91738294904347     
   5.38393891559474        2.18602488921339        7.61384038479551     
   3.45224020505151        1.19562005086013        5.28587462668342     
   3.62186562563500        7.86761046442532        7.75130053448104     
   1.08322262355991        1.28217653152638        7.02667046672954     
   7.89477735394661        5.68336347687966        5.33173352761393     
   7.61665000294044        4.00200058770506        7.53405025782117     
   5.20211047408639        5.67716385858620        6.82551335375614     
   3.01443499974363        5.96084297113060        5.31034018310101     
   3.07077808185767        3.50173412829377        6.84665269644305     
   1.53571312308876        5.93065845806518        7.43592517740030     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.450968053126     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.374990344104932       3.655050991071211E-002  0.793738148721135     
 -0.347023044690001       7.916570590444791E-002  0.593743128237093     
 -0.140772123599941      -0.485762806334862       0.618487853956665     
 -0.129509254604222       0.470818372179465      -0.876196593583692     
  0.133795574221262      -0.912252515474806       0.554711481804163     
 -3.487638245662001E-002  0.348463195305638      -0.796922839700001     
 -0.304338420733238      -0.276750158178876      -7.445105064894907E-002
 -0.114933225538654      -0.114150064425711      -0.344252966744818     
   1.24427892177744      -0.561414589965946      -4.782071385264039E-002
 -0.530755040897169       0.468818564573803      -0.856174659798303     
 -0.389071274368198       0.660398181545714      -0.568940196275871     
  0.628965633369226      -0.358147628606811      -0.276564377198303     
 -0.142529447584020       0.101273143775883      -0.150429616061023     
  0.205690072257512       0.101757941851787      -0.822523390897339     
  7.693562510334884E-002  9.238474967577016E-002  0.123750118627859     
  -1.04678477174941      -0.320947049340597       0.361075681573469     
  2.712856575765832E-002 -0.305450947718570       -1.00590073954942     
  0.523983952905112      -0.558966201297179       5.662688792259851E-002
  -1.43207027753072       0.408887175541736      -0.621749938555093     
 -0.295926524796294       0.930243773794912       0.284241659759724     
  0.785292607320475      -0.516624823678043      -0.661617421660569     
 -0.833708078408581      -0.431265478783157      -4.760573754288574E-002
  0.429804760677432       0.486109035282977      -0.913444648820732     
 -0.195955140606759       0.600247841362904      -0.356231006924810     
 -0.276357605561605       6.220785228259576E-005 -6.934206686017071E-002
  0.254616928214242      -5.480096638246957E-002  0.130891830786240     
  0.365812958864057       0.554058429923122      -0.285463777430448     
 -8.088661876863915E-002 -8.529929593452522E-002 -4.999988600545774E-002
 -0.620130676137247       0.197393794485660       0.315859217999470     
 -0.308400535635851      -0.641315921034105       0.616310264525858     
  0.640632637684695      -0.596664112790406      -0.311842481116044     
  0.683114968692370       0.154474438518760        2.01480720282374     
  9.693523642986861E-002  5.390371142439044E-002 -0.686547293400036     
  0.692620966090886      -0.120634718517356       0.316117637482520     
 -0.251293735562554       0.162816847008821       0.446087073752770     
  0.163215376340350       0.379277567179672       0.398152184730249     
   1.32558802202398      -0.769847565377163       0.406213409968540     
  5.293805394959177E-002  0.580410255127261       9.770336374746622E-002
 -7.016883234261891E-002  2.571501710830710E-002  0.615690013627887     
  -1.17236880738818       0.241445257082447        1.08821852716965     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.06760527052841       -16.1378861157894      -2.349140487505007E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.32626853082773      -0.272858318287918        1.91578427896010     
**************************************************
     Configuration num.    243
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.178940169637977E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12310597050186       0.333193239038721       6.227241224672705E-004
  3.547311002577672E-002   8.11967061575414       4.686878604894973E-002
 -2.683237393533487E-002 -2.932808539636266E-002   7.71589399161844     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.52190380671023        8.15680278605224        1.53981842258772     
   1.60166139491535        7.95717759474639        1.49445729237276     
   5.63498265960066        4.02676122193950        1.49209601293411     
   5.21557731966965        7.58110586225341        5.37964747963465     
   1.47611962578191        4.06199600343761        1.39990567260567     
   1.12488468918101        7.53465163527367        5.44518881570598     
   5.12836284926508        3.60486802374805        5.33203733388966     
   1.18680597903192        3.36866854285727        5.35216159340815     
   7.38633282656241        1.90957057281562        3.49853479766043     
   3.30590767164587        1.62407010909115        3.47346229463824     
   7.42784982266389        5.88570242120993        3.49231794978008     
   3.31468350995514        5.76631776601957        3.40253115570878     
   7.34864040381105        1.87473970652009        7.31115658936731     
   3.27951106688824        1.64452035970817        7.30337507243701     
   7.35993472352958        5.93227861745207        7.25436498839502     
   3.38259105685945        5.77386429925049        7.19184037120378     
   7.53223624995080        1.53351347541455        1.57212345274574     
   6.91964036141214        7.78071261563294        3.71573781407246     
   5.55180166150679        2.14396055991958        3.30510889064587     
   3.03121418612286        1.83561310932647        1.48635670290800     
   3.60632831953067        7.88810263270428        3.20093820048340     
   1.19095679068016        1.23386014708145        3.71322723215494     
   6.91675427958986        6.05328277524674        1.60676456493008     
   7.85355342068382        3.96594985885603        3.16297264035014     
   5.23251400332363        5.43807589057622        3.77937593875660     
   3.56797091345929        5.30785333206840        1.43974783196688     
   2.98343950835212        3.48018193876264        3.80197579936778     
   1.42963382341557        6.02096663142652        2.98210945004315     
   7.24009669389487        2.25947455386575        5.36555036193979     
   7.14843845962643        7.89393876435190        6.92532913458047     
   5.39163764005109        2.19369990580776        7.60197698361488     
   3.48204550509122        1.20484926786829        5.28986082526033     
   3.61362787670887        7.87518729910907        7.74423247309196     
   1.09719374591212        1.30045189389002        7.02094575377489     
   7.90845640407995        5.72661284303191        5.32048156911454     
   7.61650262131031        4.01378720002252        7.51593650133683     
   5.19243447938220        5.65755603641109        6.81980536587592     
   3.04954495281387        5.97826610847165        5.30592605060343     
   3.05916680039523        3.47968778601350        6.87148789204231     
   1.54083344376354        5.89928403400299        7.41923795598725     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.456940679520     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.425620573977495       0.131689120562071       0.776368545565997     
 -0.408950659149569       0.197693777264641       0.651106718522159     
 -9.318303191716078E-002 -0.495388584358485       0.634741138495560     
 -0.109081563701242       0.295704497337064      -0.898396347996039     
  0.106148409661249      -0.968931751168675       0.580058683946695     
 -1.301175750050099E-002  0.237133375386881      -0.814934891189388     
 -0.360091889787318      -0.218058240028138      -4.741837437539265E-002
 -0.217916649091743       3.237496587578649E-002 -0.349062433439181     
   1.02213763159051      -0.623163183651414      -0.649500169832904     
 -0.466820614826943       0.467204390750581      -0.868414431053736     
 -0.306505964078592       0.201103520908863      -0.637125126092091     
  0.536868592349416      -0.430430094822328      -0.176902256816136     
 -0.273074465204610       0.185942142816361      -3.668966180176296E-002
  0.410983271611273      -3.242977144662863E-002 -0.693749920788237     
  0.100824419637584      -2.257291803575445E-002 -4.573322853678410E-002
 -0.639339755699147      -0.404062396142051       0.516960534059222     
  0.189198471058857      -0.335806016418406       -1.02311757287093     
  0.359515687858369      -0.171056480402203       0.263163844571854     
  -1.27378253894372       0.339340913413193      -0.555774584448262     
 -0.369760721182215       0.778485699953849       0.342061313800577     
  0.699946028754853      -0.559771610735806      -0.749348853668195     
 -0.520563950785769      -0.401349682141524       1.008922101851417E-002
  0.245199322169892       0.512543162724929       -1.39486957934507     
 -0.148414331976867       0.810979490752370      -0.241375986339508     
 -0.211776489377248      -7.892454260092953E-003 -0.170292506912732     
  0.444533835973832       7.077303193191137E-002  0.129798747141863     
  0.276859912190692       0.451321553988211      -0.267807792875796     
 -2.943214100298562E-003  1.163262005734081E-002  3.994183589104277E-002
 -0.580811187782904       0.119905364876413       0.792449393580042     
 -0.248708795765984      -0.611124512987106       0.619616082916901     
  0.626034516331456      -0.612646278959455      -0.338512147038312     
  0.514383417612473       0.212161347882006        1.88842307306600     
  9.592025080604383E-002 -5.869077747096248E-002 -0.595452969655745     
  0.570339585571139      -0.224747799618076       0.304366305131108     
 -0.214060667974088       4.070842480955396E-002  0.639376604158906     
  0.124152268774659       0.344907883752198       0.399482761201165     
   1.45863672241440      -0.593794070309851       0.506760919600693     
 -0.185369478200580       0.611629759603497       3.560824751512350E-002
 -0.106884079082087       0.329368015479332       0.379076616685729     
  -1.46451646526506       0.406573867792750        1.05466503533589     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.15754810131716       -14.2707422208117        1.76602662651128     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.523166401388238      -0.833797856715940        2.07406369999681     
**************************************************
     Configuration num.    244
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.178940169637977E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08357447817747       0.312309310063534       8.587017785884413E-002
  3.561420392454188E-002   8.09409496313144      -2.633241337975557E-002
 -2.692948331466853E-002 -2.943422703552542E-002   7.74381867976146     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.72911503473618        8.13146021552470        1.45055842923013     
   1.68321540982659        7.83876400310500        1.46532900739809     
   5.66045324431497        4.05900815914220        1.47887529445207     
   5.24766370904371        7.50171716832334        5.38965875964029     
   1.59542389509788        3.81817205217793        1.48765156841214     
   1.02958042269990        7.42092529585593        5.29253940816121     
   5.03399040858532        3.62781443861651        5.33233374929335     
   1.13243795485618        3.31232926190612        5.36185093868233     
   7.35375630663846        1.79545901778691        3.36961317882405     
   3.36203075293067        1.58958031927461        3.44656719350731     
   7.35713434672364        5.83851246554281        3.43458091561642     
   3.31579430080283        5.72136812585756        3.35238599427457     
   7.41465877070461        1.86045828920949        7.33971488818705     
   3.36022041990117        1.67635379109039        7.27079178604025     
   7.51959627268272        5.87970779016821        7.41275180867700     
   3.30632273353690        5.68891465092148        7.29874946133553     
   7.72358215510753        1.34710170000676        1.41862122831122     
   6.94072829983554        7.78634511534250        3.71880913759032     
   5.56813440143096        2.17876154928879        3.03406711087896     
   2.90196003852832        1.91972467312117        1.51894929511198     
   3.77776709608554        7.86245682518757        3.00786669441160     
   1.17751592940159        1.01972221638833        3.68679775702091     
   6.90680440954976        6.23587176593069        1.46247153969499     
   7.80173332249445        4.07320502900254        3.04996191856376     
   5.41495978975376        5.36662568124682        3.65388839351222     
   3.56468087735448        5.20340346639724        1.48967422926823     
   2.96047188586653        3.45224066482869        3.83206049408565     
   1.36046059592212        5.85180993233181        3.12271937411273     
   7.13150571185783        2.38160842712929        5.43851650590105     
   7.07863760911238        7.72610015040383        7.03167709516410     
   5.58708332535851        2.12324839631914        7.71085850934819     
   3.89498494044966        1.34303923105709        5.31467730740517     
   3.62402042286307        7.86143606368071        7.64877357600304     
   1.20490420591221        1.20945557696721        6.89599791999380     
   7.85057759343512        5.60815157297835        5.53521864436987     
   7.88505472839000        4.05665594430187        7.76261726992056     
   5.14697347248463        5.42390002422993        6.92056948157270     
   3.09400952377687        6.15504525502017        5.29861764174524     
   3.00842099438670        3.58443495418356        6.94648629222400     
   1.42879040916588        5.94251256472638        7.66283179275764     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.717105131756     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.66345828217452       0.468440927641828      -0.196993513521832     
  1.684801620634431E-003  6.896250856130920E-002 -0.222905593243550     
  0.195641183476341      -0.401162371794191      -0.275782445023386     
 -0.257825216826354      -0.314430789146829       6.120081834783665E-002
 -0.496779420670903       0.149328116653103       4.947669065298911E-002
  0.239235120500469      -3.122903483830638E-002  0.345827295777191     
  0.488149109024192      -0.375389904923587       5.630073403350477E-002
 -0.270346795101922       0.335228214361929      -6.638875349984998E-002
   1.13543818701443       0.238805178987853       0.992538341178347     
  2.395404310743376E-003  0.331578207428564      -0.315543842048776     
  0.623049410173026       0.705867870021214       0.197323861271834     
  0.382862840419638       3.536450009940773E-002  0.836959139581458     
  0.217602634208834      -7.435678804858009E-003 -0.613732405886119     
 -0.159896948666593      -0.623090224651461       0.403797802145715     
 -0.499251087847069       0.233788074876380      -0.434977935166157     
 -4.572740843119105E-002  0.297901021886428      -0.414749742970596     
  0.190913599571925       0.491245381020707        1.21994959982018     
  0.482520120831900      -0.356954272501077       0.264312544841471     
 -0.453858565035293      -2.771519204516360E-002  7.779899404547479E-002
  0.526372432711669      -0.391102553321410      -0.183457674426642     
 -9.847429289948066E-002 -0.390734937614241       0.143593755304163     
 -0.343992018979088       0.742151882446770      -0.134823797193144     
  0.715076019926618       -1.11665271630491       0.298810674013213     
 -0.409021318354260       -1.02263591199270       0.349286783032517     
  -1.22058027574734       0.177008286904271       0.420946397004963     
  0.216920702569305       0.597661131423857       0.207317304494122     
  0.357296873969132       0.111928876998395      -0.219078120961826     
  0.423897626522867       0.753842881638424      -0.200041340344927     
 -6.956076673113977E-002 -0.470845657450986      -0.590471185597785     
 -0.152684693373471       0.204820288473318      -0.551449912768763     
 -0.918295810356536       8.797487826664929E-002 -0.260306235426650     
 -0.335768504285460       0.422026808118432       0.482301471544364     
  0.469049642428802       5.660155739466106E-002 -0.287617593205567     
  0.226820799862721       0.229293715743541      -0.142942300071536     
 -0.230306882949046       5.379703424371693E-002 -0.965519391893244     
 -0.622450330540665      -0.712589135388811      -0.170891572558626     
  0.540806957120720       9.657153836545385E-003  0.281197740194621     
  0.126544805245200      -0.240890230826167      -0.192414073853112     
  0.106830145586846      -0.574547093560905      -9.636700590681381E-002
  0.517418437119117       0.285382142164073      -0.125732076878924     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.0091227972112        18.3989891990619        9.34204630750376     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.62560613242012        4.44497874309677       -2.84820809395776     
**************************************************
     Configuration num.    245
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.178940169637977E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08210456451606       0.306519413045794       8.652486312018152E-002
  3.561307025440302E-002   8.09631308870916      -2.319201279324639E-002
 -2.694793890785033E-002 -2.945439920568265E-002   7.74912575400227     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.71499561284303        8.13387288546777        1.44832354108531     
   1.68823519226567        7.85140566225918        1.47048390801470     
   5.66036271668011        4.05014172054111        1.48567470480552     
   5.25034061020306        7.48964863946040        5.39625673425053     
   1.60679660333745        3.82135496206186        1.48677434115707     
   1.02009177512444        7.42733100886847        5.29906310502640     
   5.02822294564035        3.63174681714873        5.33976024750126     
   1.14440000137119        3.30137626238648        5.37009453617603     
   7.35662899781757        1.79202420015917        3.37082431321615     
   3.35639359050704        1.58640519239344        3.43690650607976     
   7.36364829415778        5.83249378507998        3.42749441606935     
   3.31448748180887        5.72117108514408        3.34892964902418     
   7.41473009925981        1.86725581170023        7.35025809677766     
   3.36625394618027        1.67727372446378        7.29530025037783     
   7.51759907153571        5.88611266792114        7.44006207836737     
   3.30763610819176        5.68380340346134        7.29660631956451     
   7.74506155633538        1.35450492463919        1.41771657752736     
   6.93475535788731        7.75476284809673        3.71677974864823     
   5.59907389103447        2.18470305882908        3.04857429852591     
   2.89162390591002        1.92067722261891        1.50356385270844     
   3.76425793781628        7.87684322690414        3.01261402332399     
   1.17748517461530        1.02393166368345        3.67010284782249     
   6.90983042482418        6.24120543388911        1.48959373761534     
   7.81173216894526        4.04242015578191        3.03657679230400     
   5.42458725167432        5.34685225011709        3.65278127937690     
   3.55568430275164        5.21199888913374        1.48397057745981     
   2.95558278883165        3.45306649541268        3.83249378403354     
   1.37072000327945        5.88113535740306        3.10600463579035     
   7.12918427780637        2.37116202227374        5.43096055512487     
   7.07698984295456        7.72474530723612        7.04271692050104     
   5.55840167291618        2.11327025373636        7.73128421693266     
   3.89929446804076        1.34257385732396        5.33383400667497     
   3.63744019625030        7.82811545759806        7.67440142058478     
   1.16355825446863        1.21908824541811        6.92009664148714     
   7.86693246377304        5.58487824134473        5.52636770226973     
   7.86673526656167        4.04739102887810        7.76216204969000     
   5.17300942499299        5.37465441658514        6.88748878704682     
   3.07115903225380        6.10632099589362        5.28082650891857     
   2.98460524483761        3.58275108907500        6.97227323900074     
   1.43317248561817        5.91318521786211        7.66156492941459     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.692405702895     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.38196338114229       0.532177381973411      -7.165993027811855E-002
 -0.128003378131147      -0.177513098988762      -0.265499756460635     
  0.245985784725554      -0.366477123676228      -0.284609698976678     
 -0.297597504667972      -0.286402145187574      -1.223986030589107E-002
 -0.777680222343029       0.178941761219266       1.764612553294259E-002
  0.268226408234986      -0.173747945867906       0.230996223904035     
  0.577003611915286      -0.596589644748205      -0.122112601376815     
 -0.450927574122783       0.454259378675293      -0.116991082893471     
   1.41951072954780       0.282268259116254       0.981714743845022     
  1.132327599430489E-002  0.549351677479073       5.240488939224740E-002
  0.708374125320905       0.365115869774325       0.320550191306148     
  0.367814729980598      -2.405429357464363E-002  0.791625449262245     
 -0.274974579296391       7.593955597477325E-002 -0.564887555097740     
 -5.207686892373982E-002 -0.648290760401258       0.196625898971750     
 -0.330819850512933      -0.145620166277788      -0.819477709054806     
  4.571630885436297E-002  0.180371066573559      -0.421234562540838     
 -0.114781628596502       0.392708572949980        1.26073690473246     
  0.472809332915557      -0.129840566032796       0.381027044496432     
 -0.941177956348643      -9.209396206136691E-002 -0.104241300129236     
  0.692159723576406      -0.492620300620842      -7.639027722660108E-002
  4.203208715850650E-002 -0.540006315971858       0.126298436120238     
 -0.268491400736348       0.604430133281030       6.422119022281472E-002
  0.667505219521684       -1.10635172242153      -2.760951661501685E-002
 -0.432256705649955      -0.609912103261923       0.415524391119144     
  -1.33481005315273       0.266099987968893       0.403315209015028     
  0.447770069473135       0.578235785564841       0.213643714496308     
  0.414698519254403       3.481986298022245E-003 -0.331971165091335     
  0.311827380387446       0.654295228573780      -0.174976047521933     
 -4.817004534312705E-002 -0.532203289120112      -0.448037471177156     
 -0.191593018537283       0.134577024340886      -0.557369547932336     
 -0.626824048187569       3.321559711294420E-002 -0.280001971283916     
 -0.447592787534100       0.322596026388795       0.364439717203994     
  0.381398607042088       0.240199998917622      -0.433366598816634     
  0.759898820811703       4.870008771980856E-002 -0.347831817326474     
 -0.288367224351835       0.311821299974186      -0.699224452003165     
 -0.611048954228318      -0.556502766311985      -4.697936346337935E-002
  0.215745010171006       0.425500661885315       0.599168127170665     
  0.243943741345864       5.523420330573316E-003  5.434142664551229E-002
  0.242139182175602      -0.644390719514870      -0.131904985361192     
  0.431702427667674       0.493406006711487      -0.118139579063196     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.5080112235939        15.9433410697298        7.97060230228964     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.91307438506508        3.98960900076158       -2.15879348316021     
**************************************************
     Configuration num.    246
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.135470329651081E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08144565991195       0.299328957723735       8.645935249989367E-002
  3.560887976685279E-002   8.09915723644119      -1.837449321352206E-002
 -2.696721041150187E-002 -2.947546317512946E-002   7.75466745074458     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.69579749738298        8.13863463658611        1.44586396847483     
   1.69348707804969        7.86539887321982        1.47586741935021     
   5.66191406910152        4.03867491709004        1.49285106639940     
   5.25361500678138        7.47438997491505        5.40367954093666     
   1.61935811935227        3.82476042282093        1.48643327516512     
   1.00885716560936        7.43343271422844        5.30818025717207     
   5.02354764740408        3.63552489612794        5.34751048860200     
   1.15747822315231        3.28905483822746        5.37885321809154     
   7.36894555816159        1.79090229065824        3.37837120538382     
   3.35022823572697        1.58598226529672        3.42516625199102     
   7.37595097758643        5.82717768719326        3.41917955659528     
   3.31676492260616        5.72021252913630        3.35018204387002     
   7.41700791644969        1.87504756245501        7.35940186426354     
   3.37397088998900        1.67658179751308        7.32628908429054     
   7.51371783978538        5.89309236016467        7.46787912209049     
   3.30826124419992        5.67927252388960        7.29363862395284     
   7.76927787991376        1.37148961747564        1.43572349703865     
   6.93796862383276        7.71422995089024        3.72263278524882     
   5.61557381674916        2.18739738874561        3.06385476945739     
   2.89499888629437        1.91282205312322        1.48405691720243     
   3.75082687305670        7.88534497030383        3.02103056301093     
   1.17378757129782        1.04289113214823        3.65135841679865     
   6.92623114671910        6.22851397168975        1.51738600866509     
   7.81684526259252        3.98789493606298        3.02625762162670     
   5.41316658102051        5.33138817759555        3.65452220766065     
   3.55152099323155        5.23428009401464        1.47859422074839     
   2.96081162327794        3.45715373582783        3.82786249712015     
   1.38895743736727        5.93140234878170        3.08476312276279     
   7.12588020786258        2.34784716969051        5.41439571398784     
   7.07551432800841        7.72919155557147        7.04595631817803     
   5.50887341159155        2.09787635036086        7.74732535916542     
   3.89399173749798        1.35012875704330        5.36268606572625     
   3.66351427565268        7.79651076689205        7.69518359941314     
   1.12793287815481        1.23140353418623        6.94064940408292     
   7.88156517242841        5.56424287995534        5.50134108527931     
   7.83214176644840        4.02093448750105        7.75787070603652     
   5.20747516132530        5.32762547540112        6.85928986325121     
   3.04966477839481        6.04539430807890        5.25678009991788     
   2.95914854418381        3.56757761421337        6.99938223457291     
   1.44611204274808        5.88769150707127        7.65797140132123     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.706350209097     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.993557675226757       0.480856979066346       0.131194839547762     
 -0.240381006829144      -0.401622086390799      -0.274276778192920     
  0.243704999971326      -0.387901042988803      -0.216744850325280     
 -0.376954298988669      -0.163901235623230      -0.119496872415680     
  -1.02260090004206       0.172300750182919       8.096842535443434E-003
  0.324938960739587      -0.285589784780821       2.705656550314658E-002
  0.638110645419247      -0.919781065331074      -0.372375007018935     
 -0.585116540914703       0.563206507848998      -0.220716188119202     
   1.30671655585734       0.416552419127341       0.878574570599285     
  0.114250226205513       0.703454457204918       0.442951706436476     
  0.705017786253533      -0.113121415574225       0.516630909047911     
  0.391223229878784      -7.410137345926521E-002  0.619119295195256     
 -0.929548646896257       0.123309655438914      -0.375863484195437     
  0.116649849395590      -0.681123991936592      -0.182094374172085     
 -0.164220403639816      -0.620222547463873       -1.20484126601823     
  0.248016666650300       3.895163074353649E-002 -0.427223804149210     
 -0.458024339146617       0.250956034863286       0.982981780468944     
  0.426271593230029       0.148055359042523       0.452026001945421     
  -1.17711040400371      -0.228839526533673      -0.253955970821875     
  0.699274339103057      -0.450035837261631       9.385158047897850E-002
  0.167985626811509      -0.578492994517407       0.118820753920509     
 -5.270257656997955E-002  0.392463893840229       0.326800306216473     
  0.495211708819166      -0.842213041614643      -0.365869030962444     
 -0.363735094986422       9.380757927679492E-003  0.455383161442226     
  -1.30612371286456       0.355405217599172       0.342994775229759     
  0.604948757559523       0.456254164484293       0.198411401623902     
  0.339701818405907      -9.435344191499223E-002 -0.448118916712357     
  0.209081640292219       0.425507752606262      -0.139878908144715     
  1.932656893538703E-002 -0.562229406303500      -0.213132127978830     
 -0.182627152563423       2.001000475172097E-002 -0.435548865056808     
 -6.969318198877388E-002 -2.579265223546671E-002 -0.273394820647325     
 -0.522736841122240       0.127665331352696       0.197539497713564     
  0.244976509788685       0.387453674825526      -0.534668223482609     
   1.22368628678537      -0.150426714044142      -0.508602240827878     
 -0.311062257391541       0.513487328537328      -0.383456741010278     
 -0.471409112404118      -0.227782793400863       5.528331121565013E-002
 -0.127987877806450       0.903381226092293       0.950355427210618     
  0.305655614113540       0.271744878988007       0.446718206773354     
  0.342033405554022      -0.570637126217716      -0.137384379048427     
  0.171830330948447       0.638848321413607      -0.135904894573461     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.6304497887833        10.2241928789018        5.40492364920454     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.3352564272048        3.81316831604127       -1.71967631435005     
**************************************************
     Configuration num.    247
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.135470329651081E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08147796992937       0.294328812353336       8.583886806532749E-002
  3.560696189092439E-002   8.10190313671887      -1.433822262035352E-002
 -2.698354986871933E-002 -2.949332238497208E-002   7.75936601077798     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.67832987895377        8.14484384050178        1.44328236146734     
   1.69843774645738        7.87736872491908        1.48049574587474     
   5.66429388043442        4.02910860304548        1.49793595320695     
   5.25577816131173        7.46227868371793        5.40996729097583     
   1.62864960813932        3.82882869452124        1.48662634841604     
  0.999644956741551        7.43808341417737        5.31601096699353     
   5.02051170072822        3.63724450242286        5.35323667228142     
   1.16646810300529        3.28065306737242        5.38573849023308     
   7.38470154581347        1.79362037218680        3.39085018727381     
   3.34485681016697        1.58973732583966        3.41621570534496     
   7.38969342813469        5.82371631506436        3.41309453784782     
   3.32022876873556        5.71898528484594        3.35257957260575     
   7.41663615022926        1.88295688454657        7.36572433820291     
   3.38005913403645        1.67286973592011        7.35140680762464     
   7.50981587392977        5.89606190441662        7.48414771245361     
   3.31021900817670        5.67659321621069        7.28802758855087     
   7.78267719219621        1.39186578026359        1.46281818898982     
   6.94778195798737        7.68295127329935        3.73238971082132     
   5.61070118522012        2.18515996569175        3.07161571298683     
   2.91023814565562        1.90082384771690        1.47051979372092     
   3.74315736444055        7.88150206055258        3.02998083031166     
   1.17229702959413        1.06857595206997        3.64088903781486     
   6.94877771489559        6.20685225238198        1.53236932079087     
   7.81592230702027        3.93857995559834        3.02095344121076     
   5.38462950724043        5.32608385546465        3.65705928994826     
   3.55611042912011        5.26354968949757        1.47817730474191     
   2.97272309194834        3.46146387825436        3.81923262041206     
   1.40451935879720        5.98010654784772        3.06329729536516     
   7.12315552084921        2.32341176098935        5.39739009343957     
   7.07083436140338        7.73778469834643        7.04232819276360     
   5.46530463007222        2.08707100239807        7.75583917578902     
   3.87766549544479        1.36329064780931        5.39272951443941     
   3.68909895343026        7.77832955236167        7.70524548377279     
   1.11773998311289        1.23976523327380        6.95064256433118     
   7.88945266686745        5.55638299224431        5.47406534367082     
   7.79602248790865        3.99353676364641        7.75433286279234     
   5.23220341487454        5.30496470857867        6.85260307626532     
   3.03811064496911        6.00004369320243        5.24047025812428     
   2.94187269743163        3.54692659976879        7.01890823565832     
   1.46084066353430        5.87785537522200        7.65182361607797     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.755807894078     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.673945167268667       0.356762560782862       0.334897617246178     
 -0.314662646485579      -0.545035635292941      -0.294451407654868     
  0.193073734158947      -0.399654002341613      -0.108875763464547     
 -0.451200981507153      -2.057655050894255E-002 -0.231078820860794     
  -1.10620396859007       0.140328903407277       3.808242633689801E-003
  0.378831671214274      -0.326596804563355      -0.132088044827876     
  0.647410561288582       -1.12934693982471      -0.544613185964128     
 -0.605530564163474       0.604206470903016      -0.313115898381107     
  0.815877149871668       0.540948000123026       0.677071923856659     
  0.286712438807238       0.633381468285540       0.697604094579683     
  0.615370855311785      -0.438144979497384       0.669846793896369     
  0.437137436984371      -5.989599637860003E-002  0.446874998309131     
  -1.17452953428992       4.770203329373632E-002 -0.205108050020919     
  0.201612143114763      -0.715057607183800      -0.581794054410268     
 -8.592731243064593E-002 -0.870857356185838       -1.40859575691388     
  0.394284158925952      -4.029146779700414E-002 -0.354939419813273     
 -0.640857436888087       0.110106252659933       0.568607126937531     
  0.362069927132640       0.374379819519278       0.469014140543005     
  -1.04502072506000      -0.374104859800033      -0.271717599975602     
  0.569821766448807      -0.294473161054945       0.258217971853237     
  0.208920618499262      -0.413544464590061       0.142908405961667     
  0.175496224348857       0.211070806601479       0.522981804446076     
  0.296491613408205      -0.523554250939888      -0.529461670751858     
 -0.240512417849284       0.498874698678552       0.456342725867717     
  -1.13954152567463       0.392632073886412       0.299424378377785     
  0.607219911112091       0.262550708228642       0.109194222736886     
  0.176861502956487      -0.118450703551145      -0.502998479815899     
  0.177084269594558       0.175583303696972      -6.684100776450906E-002
  7.985642179579540E-002 -0.534610149290091       1.045917868789550E-002
 -0.123593891252386      -8.541025141059889E-002 -0.276638715855371     
  0.409233766301306      -4.878710932681114E-002 -0.257738786082691     
 -0.500924417500600      -5.978798515757081E-002  3.550892937069729E-002
  0.133391584240237       0.471087338959835      -0.567540164224079     
   1.25227584709205      -0.240475002741216      -0.522826314322291     
 -0.302021244109818       0.547771068735776      -0.182340055095497     
 -0.268624228876676       4.622423728391377E-002  7.893625647246170E-002
 -0.323856302123671        1.14802014021917        1.08551655838614     
  0.294137184293738       0.426157921308427       0.759683673311678     
  0.371297247075866      -0.387539045571764      -0.113920357220019     
 -9.278462871027801E-002  0.663445900998882      -0.150600163207770     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.5249362314744        4.55501684810559        3.17650396007664     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.6466970895064        3.68881543831375       -1.65816897503060     
**************************************************
     Configuration num.    248
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.135470329651081E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08186436038856       0.288886813313397       8.556565067284394E-002
  3.561152902828473E-002   8.10537403954516      -1.125638083914575E-002
 -2.699773737525194E-002 -2.950882948859357E-002   7.76344575775280     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.66006552322584        8.15227017059476        1.44113721511731     
   1.70211402545433        7.88899056739380        1.48310026367914     
   5.66765695221118        4.01910350525741        1.50289855617571     
   5.25706288495206        7.45035825462354        5.41452787802314     
   1.63669607083748        3.83294094613663        1.48678097669761     
  0.991842166027085        7.44392710487357        5.32202478640960     
   5.01883730649998        3.63655345271639        5.35780203592599     
   1.17418475291637        3.27400564768148        5.39189332054138     
   7.40379478861187        1.79928073634140        3.40664532377460     
   3.34048035265905        1.59632695720733        3.40900775131769     
   7.40658946159748        5.81873768158275        3.41025923050320     
   3.32597000651044        5.71789391257011        3.35598759892498     
   7.41380390564076        1.89261913856693        7.37120404690563     
   3.38561341299629        1.66563502690435        7.37390463788901     
   7.50620410676130        5.89455585619428        7.49271640370131     
   3.31416233007339        5.67405865683419        7.28005917599285     
   7.78546641348795        1.41544284117078        1.49491264702454     
   6.96334922415488        7.65884726044453        3.74778981156611     
   5.58967825007414        2.17988175519343        3.07433863629485     
   2.93218070231476        1.88401114039572        1.46112063812564     
   3.73831948492435        7.86943053492337        3.03820801105115     
   1.17573286587301        1.09855113230822        3.63706886104004     
   6.97683104618439        6.17768953585979        1.54134724613755     
   7.81074893328661        3.89580715915706        3.02104578283594     
   5.34077848510909        5.32647155787837        3.66473874704015     
   3.57095950643180        5.29646297346425        1.47872404671388     
   2.98762585559120        3.46439003352253        3.80377861035489     
   1.42144824330431        6.03214908419306        3.03844499485639     
   7.11954603743409        2.29112856654671        5.38126346228486     
   7.06414845290693        7.74628410850488        7.03715610824760     
   5.42703458667680        2.07791190694465        7.75992621502008     
   3.85203613836057        1.37712074283569        5.42359746059433     
   3.71565451946902        7.76761898442417        7.70511989503302     
   1.12639727349685        1.24144020766732        6.95079751461617     
   7.89351837393056        5.55548435741219        5.44496604909560     
   7.75757538513606        3.96522018029754        7.75037457113529     
   5.25141410243321        5.30109568204900        6.86181756569716     
   3.03290710375118        5.96118269587341        5.23505669909827     
   2.93000264997834        3.52161634408769        7.03347642188423     
   1.47466670529818        5.87972065100740        7.64350199134327     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.836050079080     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.387914426352632       0.186762051625172       0.520678578560888     
 -0.373197860353501      -0.632549851943723      -0.333175578868445     
  0.102503446658351      -0.382960536993155       5.708655528796132E-003
 -0.511081851969128       0.139297711406065      -0.315416047532884     
  -1.08109192345347       0.119512550279573      -5.535900541403473E-003
  0.431635951003312      -0.322735887583099      -0.238285899571112     
  0.624986586418250       -1.22786935708159      -0.600524881830744     
 -0.552653106832360       0.594506631510363      -0.390667887328470     
  0.115712909903807       0.591148400248999       0.425867079130507     
  0.494401427121572       0.390580399290523       0.872251096301752     
  0.482753072662541      -0.592184436550238       0.766589977110323     
  0.448099176291595       1.107979667542359E-002  0.294655532040803     
  -1.08747828379308      -0.155972516607408      -9.847348013537581E-002
  0.223344273866714      -0.768895968678983       -1.01812741526901     
 -8.421557436529944E-002 -0.950377661312770       -1.49842361634952     
  0.502479904218345      -5.742906945068030E-002 -0.228375205849889     
 -0.679605126344094      -3.969925052001559E-002  0.121539562930631     
  0.286646688837447       0.530516155894391       0.428222891528859     
 -0.697400710885657      -0.501506849340552      -0.196812849719486     
  0.365760679540970      -7.248573646443501E-002  0.421255931815148     
  0.207233323933380      -0.125398002890956       0.187429754438504     
  0.371747059012725       7.364901955020284E-002  0.647498609460817     
  8.914647017036172E-002 -0.205020288296660      -0.550973854777667     
 -8.294853534505449E-002  0.883987835038353       0.430771634193644     
 -0.847535350669101       0.388414949759117       0.256989580993385     
  0.491673002057358       2.731540292776263E-002 -1.793175707992750E-002
 -3.030982384649307E-002 -7.146485916333606E-002 -0.491536005001251     
  0.176566611367506      -0.120967588508942       6.172980033961342E-002
  0.130286753123303      -0.427348348935539       0.216494822372195     
 -3.689090340649721E-002 -0.170637937888108      -0.110336104007988     
  0.811850032430725      -3.179741223034954E-002 -0.242619325599123     
 -0.404978359782488      -0.195714580564970      -0.137331187107035     
  2.847235928975673E-002  0.522705469369906      -0.534364866632296     
  0.934791534169615      -0.214924187540307      -0.407188699606583     
 -0.277871134791271       0.455330211020418      -3.716372795630569E-002
 -1.937768936635083E-002  0.257584753729726       5.520057484019170E-002
 -0.444845005159004        1.14929853368887        1.01602200935405     
  0.234564135281098       0.501038464849620       0.941484662238447     
  0.349627961917555      -0.118392582442163      -6.445248984897523E-002
 -0.308850306369912       0.592557045727651      -0.148600378893327     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.14429899235065       -1.08430194610880       0.517007027720544     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.8161102426147        3.26927608423122       -2.00240686699450     
**************************************************
     Configuration num.    249
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.135470329651081E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13756496932718       0.265479038213574       6.013436336529573E-002
  3.493220531703290E-002   8.02976735209576       8.915317466084595E-002
 -2.702066838099045E-002 -2.953389333393817E-002   7.77003977761129     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.71748317824518        7.94202636924566        1.52475834778470     
   1.70021419773291        7.71952737165501        1.54147741604668     
   5.74472875908117        3.93052856749309        1.40583194350871     
   5.28250781121042        7.52997262999390        5.45133565979520     
   1.54653204354476        3.79887958870631        1.43204607067178     
   1.26261442769928        7.44510080598082        5.39985058124227     
   5.25411837942130        3.56096243039559        5.38866953175905     
   1.16479711062971        3.35777974616798        5.26863147947054     
   7.44941757455303        1.76340190538885        3.42986930908702     
   3.36498908118087        1.64183387238381        3.43071904689433     
   7.51128220545053        5.75952739895355        3.43392272585429     
   3.53657246741165        5.58934006795711        3.39839214827432     
   7.50649266123183        1.73963245097151        7.37385452221163     
   3.30491500357019        1.60864545226127        7.26264173882657     
   7.49970843045158        5.79840874788990        7.36704487243634     
   3.43601395773319        5.58522132495713        7.33062548410759     
   7.81545937884886        1.23103751158359        1.48466781842741     
   7.04291060557192        7.69328452369826        3.73104925951930     
   5.54281708871082        2.15116964874494        3.09347539051613     
   2.90361548172278        1.81582451247426        1.46734907209652     
   3.88353485442344        7.80005284186126        3.25526255465108     
   1.18455336209194        1.16723950605150        3.67338114176156     
   7.06001086463941        5.99874044593545        1.51059857491502     
   7.91596806959218        3.88971702704179        3.07764168062573     
   5.34038832011201        5.35467790441609        3.82745171323990     
   3.73783641635845        5.38486642628622        1.49376347564956     
   3.10737671764969        3.49470111464492        3.78499227769827     
   1.55296045480379        5.91275992003747        3.18424153691642     
   7.22317902531709        2.21803277522151        5.39525924999812     
   7.14112939402169        7.68021986523790        7.09433910026695     
   5.73535019450675        2.00765560033478        7.65232019315250     
   3.87559679108252        1.54414363572481        5.29544182281289     
   3.85471104855038        7.86163912072249        7.52638806590084     
   1.27631304918493        1.15522891968659        6.80369114646045     
   7.94709309052375        5.53135582440802        5.40143501857270     
   7.88177722218239        3.87076396285984        7.65835561272427     
   5.32445530516448        5.29110978915681        6.99147327271853     
   3.13637019467083        6.01704020774824        5.42201672155586     
   3.04937570488200        3.51708469141369        7.07486818350142     
   1.50251203670331        6.01976864299824        7.61228099032309     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.958172060899     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.606413256792476       0.648903374657267       0.341972539634718     
  0.167543100209083      -2.721559242880065E-002  0.230791576589592     
 -0.283816193085973      -0.546345380992954       0.568734378732634     
 -0.103001995343937      -6.153088920475840E-002 -0.458417356593827     
  0.606345906158827       0.244513283724225       0.105675690940590     
 -0.574567324618870      -0.995012133619278      -0.347121262912621     
 -0.299889648140716      -0.686539617420189      -0.392208619153781     
  0.462716128983377      -0.157672099997217       0.404885987893290     
 -0.289083293283960      -0.195686160215787      -3.739239915157645E-002
  0.795983219496397      -0.137407307070109      -0.338443792762754     
  7.265761894146309E-003  0.862693216467431       0.652227991933459     
  -1.62264986002663       0.698827416049207        1.18896133745833     
   1.17613624878290      -0.199492626682036       -1.11817424014226     
  0.384261473739841       0.821422597688791      -0.257425910298120     
  0.460305238247266      -7.654468890052570E-002 -0.702098221056875     
 -0.565972664134090       0.567407135206134      -0.545167157262487     
 -0.259760346945044       0.596646940543830      -1.259173247194366E-002
  0.327641784956751      -0.566567662086545       0.211559106130513     
  0.743152138837794      -0.122025187189072      -0.375078666940389     
  0.231245118457474       9.338120463551053E-002 -9.472320813147990E-002
 -0.361680747156071       4.317415763267671E-002 -0.300807816149321     
  0.452363200146767       0.319438820653806       0.138390565761640     
  0.284418652462542      -0.119459923336451       9.556777701604463E-002
 -0.324392200582683      -3.543126753239000E-002  0.164701236751648     
  0.691047402271853       3.508002386929075E-004 -0.416847166621763     
  0.126446858793702      -0.266638944976027      -0.393518725420004     
 -0.509697543252579       0.505226136508621      -0.533243568720875     
  0.250712742495205      -9.081778288316487E-002 -0.638355724789557     
  0.129499567332907      -0.179538045712683      -0.240314524440484     
 -7.939379365950323E-002 -0.423501419509239      -0.228449760364344     
  -1.50023753771221       0.386438875782793       0.420066762514468     
 -0.201712554142699      -0.772174968603546       0.830904406820168     
  1.785779452765554E-002 -0.897405170136449       0.602680664983400     
 -0.175748533534655       0.656238327699368       0.832498978213951     
 -0.491892002119121       0.307165173876336       1.072652822845827E-002
 -9.332607245530930E-002  0.243958178790278       0.133412202887162     
  0.179304504358406       0.460004283195498       0.430741195806264     
  0.711495701004087      -0.257330574394034      -8.606348664874634E-002
 -0.228950298041164      -0.117813842998943      -0.102488256415953     
  0.326655173053278      -0.543512293583829       0.293076191954783     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.92764940121588        10.1305522937421       -8.52447333718166     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.543658536027963       -4.75964528830794       -3.33003604589497     
**************************************************
     Configuration num.    250
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.135470329651081E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13678329093536       0.253551464584060       6.185134837456396E-002
  3.495446549747806E-002   8.02955281600662       8.244914684138159E-002
 -2.703249512997979E-002 -2.954682010311401E-002   7.77344066721144     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.71421214155844        7.93556620047604        1.51710379445156     
   1.70795714409321        7.71656543538307        1.54020434267348     
   5.73850350837736        3.92027915025206        1.40150573258419     
   5.29035933340118        7.52457224325138        5.45339042917197     
   1.54321203774207        3.78290887760379        1.43171122315928     
   1.25412408026782        7.44333956737682        5.39010651736682     
   5.24288412350821        3.56498238934737        5.38183301646567     
   1.16572370620522        3.34732042216793        5.26670984154181     
   7.45841663617807        1.74898943097856        3.43035043998528     
   3.37154030311265        1.63955575755096        3.42143118580072     
   7.50621087923594        5.76473141712419        3.41487478726468     
   3.53552346665623        5.58188049709631        3.38559559142919     
   7.51332018251769        1.71910776262712        7.37825733565517     
   3.30872199969314        1.59358656217914        7.25973653246597     
   7.51084327185342        5.78869107039239        7.36106125250471     
   3.43775970547742        5.57849357436949        7.34803629743339     
   7.81175187083113        1.21625549806597        1.48155601269405     
   7.02216137049998        7.68312575629829        3.73441437535293     
   5.55140315361766        2.13412857266227        3.10022509468556     
   2.91671574431316        1.82011927686200        1.45259113099549     
   3.87458058021108        7.80304773880062        3.20670610604159     
   1.21020845804830        1.17528516446300        3.69462603930528     
   7.02958984154071        5.98209710261789        1.50716748347746     
   7.91684754311859        3.89745442685907        3.07077236740671     
   5.36388564673479        5.34861073923627        3.84399144625080     
   3.75105374550251        5.37793008688727        1.50624389564359     
   3.11723416679616        3.51422698035153        3.77052113767462     
   1.56688598218130        5.92377777097974        3.18310282217631     
   7.24161355354103        2.20068707690337        5.42416584051347     
   7.13953709573846        7.65417674661014        7.11408688916690     
   5.74790785139496        1.99102127939392        7.69064235545974     
   3.86579563027981        1.50462895217941        5.26451916014662     
   3.86097065991236        7.87127278483429        7.53083182502574     
   1.27941830773179        1.14397015935536        6.80615848346002     
   7.96338185232743        5.54348331809569        5.43099415361638     
   7.83736681939982        3.86552318700168        7.68143084991900     
   5.32944843826337        5.30087823621860        7.01083831594462     
   3.14821389207778        6.02798799070689        5.40437833476421     
   3.02317601107349        3.54526573992397        7.06712574532427     
   1.51700665323651        6.01803957193483        7.59850549506289     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.913477150745     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.621188129772444       0.635508089859682       0.333572760004578     
  0.180015792301443      -8.602020941978768E-003  0.139473762745333     
 -0.182850977776808      -0.585031309974847       0.584728508115330     
 -0.173543702879951      -0.178756705433117      -0.485022370094243     
  0.550659401667732       0.304152462493530      -1.788738651784243E-002
 -0.377248568496910       -1.10618008644458      -0.273498669428968     
 -0.180954110729747      -0.722678741252613      -0.269354909429788     
  0.443504927082837       3.312500595940441E-002  0.436676145423918     
 -0.346897259253139      -0.132465669593976       3.504130873924117E-002
  0.757685952210636      -8.296248118817297E-002 -0.520233634746471     
  1.432407340597113E-002  0.709126433319411       0.898847964711396     
  -1.30701357037992       0.833723119900610        1.55988574684707     
   1.08081827060241      -0.135038952748803       -1.00613249027322     
  0.245019831364768        1.29030399377306      -0.342653849631285     
  0.271719170533329      -0.158657225268762      -0.379367396993383     
 -0.500303685351587       0.662197996771893      -0.882843130204617     
 -1.319037039757711E-002  0.575082658582017       0.167491978128574     
  0.529506391352035      -0.520290084473973       0.130977786029213     
  0.743589717635660      -6.511790752630937E-002 -0.288772701548104     
  0.158976265356096       0.123646107366912      -1.427167865932919E-002
 -0.352584745667210      -6.454965749188629E-004 -0.205632222676312     
  0.223604587113845       0.391993799593441      -0.106620009783469     
  0.482947267877453      -3.437062076529779E-002  6.545864631486191E-002
 -0.299626542099373      -0.135313695721940       0.274232776220791     
  0.373895174517477       1.823102156501897E-002 -0.478074535800061     
  1.758624724003646E-002 -0.239066780276073      -0.557237984474804     
 -0.495210497602593       0.179001681530190      -0.428805975399306     
  6.482829192237445E-002 -0.123085718603594      -0.712755858994993     
 -8.333270625648269E-002 -9.185538889438757E-002 -0.483899047027549     
 -6.489190542024881E-002 -0.225271998485276      -0.377956406030738     
  -1.63984811928260       0.355147826006520       0.166633155164637     
 -0.136348678039004      -0.453024910816388        1.21015189825066     
  1.290105244612038E-002  -1.13415114054746       0.576865743671242     
 -0.113410812751292       0.736346271724702       0.894693620604203     
 -0.465810522386766       0.127365970661390      -0.350720114493513     
  0.222019573097839       0.194711876654289       6.981648640793858E-002
  3.770413103958577E-002  0.300157443887393       0.256508425519028     
  0.742175908426540      -0.242920772524707       1.997538543039599E-002
 -6.969417167610327E-002 -0.607573276203770      -0.149223291548843     
  0.265810352053642      -0.493269897149121       0.508749809913202     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.3328812314087        11.4616424069401       -6.35862369900052     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.79153508213041       -5.02501217025516       -4.07536255215472     
**************************************************
     Configuration num.    251
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.163575818819478E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13646219013282       0.242499461264345       6.317400696125365E-002
  3.497875488849776E-002   8.03020406500190       7.625670100236005E-002
 -2.704034720953470E-002 -2.955540251405827E-002   7.77569860434370     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.71024029274193        7.93111911489997        1.51070132478517     
   1.71722940950157        7.71448458267050        1.53977855888231     
   5.73269948351942        3.91024914706305        1.39820042484400     
   5.29862753861114        7.52059700893476        5.45391977364071     
   1.54086657877294        3.76774880748222        1.43165797268844     
   1.24528981862339        7.44035170390513        5.37971911314840     
   5.23148451330063        3.56850514541891        5.37356855830852     
   1.16785140612073        3.33792495398202        5.26549614753975     
   7.46675898095564        1.73456379461526        3.42914227975268     
   3.38272503185722        1.63733840596224        3.40921155240783     
   7.50280902122445        5.77430130203423        3.39989909097781     
   3.52925438449707        5.57900803508962        3.37927394229745     
   7.52504029928374        1.69913482509285        7.37598489683671     
   3.31326886605456        1.58446544303930        7.25333581233034     
   7.52351911932027        5.77852777722014        7.35305497276167     
   3.43817297439301        5.57531605728354        7.36144186303989     
   7.81264555595152        1.20804122246597        1.48076080080019     
   7.00810323586442        7.66815268450727        3.74008466275081     
   5.57167039667448        2.11606290805261        3.10484009885532     
   2.93437875717681        1.82602050892135        1.44123282421977     
   3.85878057230993        7.80861256479739        3.15427755053570     
   1.23810509025170        1.18660292510606        3.71485812805071     
   7.00823362104890        5.96755403585128        1.50204016229614     
   7.91380148667514        3.90311805855713        3.06692996218257     
   5.39265469999074        5.34592226918510        3.85121339165125     
   3.76537344584632        5.36859708833083        1.51220299136134     
   3.12081346898800        3.53538386254898        3.74575240427317     
   1.57909739072510        5.93316327928954        3.17109414890651     
   7.25841786997501        2.18313234936519        5.44667768646110     
   7.13707955290276        7.62654279799139        7.12631265934434     
   5.73798803359725        1.98002315390134        7.73296518816825     
   3.85225221040189        1.45778015868828        5.24841946798477     
   3.86810142482304        7.86528219807765        7.54527514866257     
   1.27936751929942        1.14079037562158        6.82005256231396     
   7.97229017916206        5.55868996562578        5.45646347560716     
   7.79406592403104        3.86466688960574        7.70167700931566     
   5.33158594620756        5.31479416113142        7.03255030500123     
   3.17096820231023        6.03611151071403        5.38489885883944     
   2.99657587380818        3.56433844464407        7.05347151494530     
   1.53822663884132        6.00835280119963        7.59242196480025     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.932460082448     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.593907750275344       0.593847610314656       0.267238017512839     
  0.209525940114397       4.032143799741424E-002  9.445173822980088E-003
 -9.311079649992346E-002 -0.556249695496430       0.611424066116295     
 -0.220722728553642      -0.332791096659533      -0.418385836832644     
  0.473327369731011       0.356187066228884      -8.889013261788328E-002
 -0.157632345912465       -1.11228053088503      -0.157640377504434     
 -8.045147505185093E-002 -0.661767360224609      -0.144333498150391     
  0.393320125512679       0.183617335018537       0.418973501311971     
 -0.294599210154217      -5.636728220769997E-002  8.338991270840239E-002
  0.657507840705863      -1.206550028035285E-002 -0.617042433275494     
 -1.252951138010207E-002  0.441164550594997       0.974002149579869     
 -0.905688669804892       0.911127879233359        1.68005803531767     
  0.528009685836874      -4.659983933324302E-003 -0.694043718255871     
  0.249583667891815        1.32114766824718      -0.277811703089002     
  1.996493565881444E-002 -0.227421146226059       1.609568323095660E-002
 -0.329813066492167       0.721256774539797       -1.05703665357254     
  0.171571091377656       0.535784219768187       0.269093443421441     
  0.710381364819237      -0.384719321349826       4.952076636662698E-002
  0.595193892062585      -4.293099770597926E-002 -0.149703064906527     
  8.106294652198265E-002  0.165490668665791       2.337101909642066E-002
 -0.310244967446093      -6.204798775621068E-002 -6.969128928459994E-002
 -1.857039919655352E-002  0.394422670013178      -0.268634589234049     
  0.654629969163025       8.569826141864988E-002  5.782936723407883E-002
 -0.229131551024803      -0.167244312246417       0.370940353854918     
  2.266720374624399E-002  2.681739912553829E-003 -0.465039583645614     
 -0.118176631545304      -0.204616437408575      -0.550696504712510     
 -0.422276537700881      -0.181586971907695      -0.246579930490509     
 -0.124658873165664      -0.139600495048177      -0.645222029163060     
 -0.263785671495915      -2.819556087465076E-002 -0.651624250301524     
 -1.306475875804984E-002  4.035649897673605E-002 -0.498127948536091     
  -1.29949246212880       0.219212211959164      -0.205392287651180     
 -9.374354928706177E-002 -9.484986398975806E-002   1.32489926344778     
 -9.006797968957146E-002  -1.06862654360398       0.464064998376724     
 -3.285958514291031E-002  0.686321638802857       0.813789386067571     
 -0.346422282945219      -7.835794435401613E-002 -0.660281941205462     
  0.529932218956327       0.104045321827952      -3.715187570067097E-002
 -6.426231344973804E-002  9.218436869787085E-002  2.099341955925877E-002
  0.619425141970326      -0.187057928698141       4.154302368013057E-002
  7.169859567453617E-002 -0.894473819698347      -0.203348190324870     
  0.106375237380503      -0.393125723467230       0.602004943164259     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.6132353248234        11.0203307162867       -5.45056942996253     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.20299905292154       -5.35549952110412       -4.29836675227453     
**************************************************
     Configuration num.    252
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.163575818819478E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18044635576972       0.405680684228342       3.413750446189558E-002
  3.491349737324654E-002   8.10082256009007       0.184664719452318     
 -2.709040412922847E-002 -2.961011528953683E-002   7.79009292857686     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86895979221335        8.20071469515928        1.48509674810353     
   1.70407148151931        7.95555949990595        1.48339344243648     
   5.71600621988037        4.16053671139510        1.49178407087403     
   5.36174246177026        7.62909421772171        5.31907821498075     
   1.66025332302649        3.90460997486489        1.47862518351369     
   1.32493132504424        7.42075809017359        5.37353432299121     
   5.22557621496550        3.59807655136202        5.34593077963084     
   1.24343274197238        3.27450351230338        5.35510500116643     
   7.61269878813625        1.92447533749282        3.41081427274533     
   3.54724151911918        1.67411950982056        3.33742818620189     
   7.66623802614397        5.96155067508577        3.52486221594161     
   3.58783237943962        5.85146240801588        3.33375486583966     
   7.60386519655715        1.94761016645382        7.25388704784023     
   3.62905108866658        1.70389685711318        7.22692821326100     
   7.58175964428855        5.93760846102077        7.33870653587149     
   3.53981143649745        5.81664132741225        7.24728344397840     
   7.84611239787545        1.49534082560161        1.40108489585281     
   7.21812165506015        7.78498145697976        3.87372570593570     
   5.73049232133225        2.17292183442636        2.99948298471597     
   3.05731057073563        1.91372461175912        1.39748469745131     
   3.94061742854030        7.85231353768321        3.18988068418144     
   1.33684241901368        1.25343551396040        3.67625688448797     
   7.28238552999271        6.21600907482920        1.51511405694684     
   7.92324919277108        4.11271335263324        3.18654487873606     
   5.48412823389413        5.44947182925082        3.67382615641847     
   3.64511922387383        5.48492112665336        1.44566419583006     
   3.07839009143547        3.50481923997632        3.54379392946077     
   1.58440520381000        6.15354369952783        3.13579365639532     
   7.27279378347218        2.32777685050696        5.32071121640956     
   7.18511945300539        7.82957479169332        7.09357650779127     
   5.65939458449636        2.24112219848167        7.52404227946762     
   4.05778030966351        1.47263436643501        5.28821933469117     
   4.07387815345725        7.89821120859118        7.61995759973696     
   1.23608228313931        1.14282912314364        6.76250536557114     
   8.16431850661540        5.67586036590592        5.40484405677033     
   7.98888661499977        4.05438502232948        7.63576295808206     
   5.41106153261319        5.42855245300472        7.09606815381256     
   3.33161162820401        6.03439022388467        5.29012939526277     
   3.05124965174226        3.55877485411533        6.93458575600321     
   1.55957769349440        6.08234918783706        7.44106373039378     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.817781928388     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.413663471263471E-002 -0.238063263153607       0.153543149709249     
  0.332432820745323      -0.703667057007589      -0.128406925250596     
  0.837661745806737      -0.336187535551062      -5.063335796300219E-002
  0.770083521726924      -0.446314544712579       0.753635665234437     
 -0.223830646516396       0.356129499640976      -7.514596176035632E-002
 -0.771922148705889      -0.362492449586929      -4.905113669795107E-003
  0.320284597910206       0.623728400856596      -0.196283975935612     
  0.225717815273245       0.283387132695058      -0.392885621818504     
 -0.297498376175378       2.460373966039278E-002 -0.446034152293512     
 -0.284551481648106      -6.794884354444680E-003 -0.560286782384577     
 -0.207525624256953      -0.171619761771272      -0.573815332733726     
 -0.990016796157872      -0.438085609684651       0.699997313834287     
 -0.813015500465397      -0.240907496301455      -0.443261645160132     
 -0.606979586603214      -0.121971714675814       0.393504674752587     
  0.425095272997935       0.345240638855397      -7.092389450948526E-002
 -0.887390495372441      -0.337132187631948       0.493993830510300     
  0.302371628461841       0.212740503885394       9.048697517489730E-002
  0.250732331040786       0.525246589445613      -0.196231924058726     
 -0.311914321667447       1.610699337550079E-002  5.742052657616097E-002
  0.191545462477909      -0.323077617773161      -0.585017904850427     
  9.975791488260971E-002   1.02333552594518      -0.106149490007200     
 -0.156010295663439      -7.381213140547573E-002 -0.205351895787149     
 -0.186163223622643      -9.525573807364053E-002 -2.154646509311960E-002
  0.611468587541175      -0.431429245111312      -0.530513387792684     
 -0.454335454239245      -1.432337935164942E-002 -9.404840176167596E-002
  0.356546225133792      -0.367509775720457      -0.382799474883911     
  0.324824465910242       0.426547796459415       0.606442192898755     
  0.525195907843679      -0.238594297862596      -0.350908536265354     
  5.766764564040198E-002  2.155479727354288E-002  0.100880386256428     
 -0.108612315115015      -0.263301070099659      -0.201438310540034     
  0.217801949005965       0.105802039732997       0.569674373994228     
 -0.722184036923012       0.317977784706208      -0.270831130895379     
 -0.663095627814125       0.451383544481476       6.937767215398880E-002
  0.523420927935470       0.280731890018048       0.733354309150690     
 -0.728713731005176       0.375445631053138       0.108637340834716     
  5.536566149353427E-002 -4.946262123162818E-002  0.180171011268353     
  0.227080482976354      -0.160249987287786      -0.415091024014458     
  0.343851406063944       0.215452326411891       0.296908610997291     
  0.566953796666990      -0.387129174305894       0.181695587467219     
  0.870029274540316       0.192580990926339       0.882993707628653     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.3053705818908       -12.2414793287013       -33.5487202552458     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.00323002419192       -14.1466014098187      -0.997699769268712     
**************************************************
     Configuration num.    253
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.163575818819478E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17564008455496       0.401584422223730       3.943891393062125E-002
  3.492751573526081E-002   8.09746525188492       0.176356737808037     
 -2.708174371625346E-002 -2.960064936110321E-002   7.78760254779225     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86424092871594        8.19178244112942        1.47237542352921     
   1.70406275359424        7.94634167060517        1.47847977098710     
   5.71845749463328        4.15768096290825        1.49002797920452     
   5.36120926753477        7.62392562148726        5.31594947314353     
   1.65443003384692        3.91065587008412        1.46898776819907     
   1.31784735998556        7.41534312136345        5.35290046490417     
   5.22259018629642        3.57741058224852        5.34959358597258     
   1.24872014599206        3.27741678258303        5.35354459157624     
   7.60610393893099        1.91967400844729        3.40300228218256     
   3.55579919486912        1.66274365744481        3.32376342117637     
   7.66649876336195        5.97015278999217        3.51420667491363     
   3.60113983825432        5.82674063281118        3.32661473092905     
   7.59880056742446        1.94684638967203        7.26542932355714     
   3.62607118283136        1.71924033396197        7.21739049556082     
   7.57958042036979        5.95193529631991        7.32592735754747     
   3.54339230070009        5.81968031427010        7.25519564243966     
   7.85749776351488        1.50216145067989        1.38146984077312     
   7.22262317281296        7.76416086150877        3.86506074706272     
   5.72383598838226        2.15370033534604        2.97480544009236     
   3.07310288003955        1.87088770998296        1.41151587334381     
   3.93822031666555        7.89913239342786        3.18391218140176     
   1.32050340886301        1.25547726628912        3.68889955612585     
   7.26171328475717        6.19931084950078        1.51262043811076     
   7.89830844762623        4.08705660133665        3.19518448011148     
   5.44968935962407        5.43783046142567        3.69458177272747     
   3.62323939045956        5.46439028081288        1.45935991957790     
   3.10450609460984        3.51897125197825        3.57002466625422     
   1.59723213183948        6.15650848906596        3.13063030246889     
   7.26853174981985        2.30113212424171        5.31979025566141     
   7.16574929768464        7.84346499473073        7.07976983551766     
   5.62580587407463        2.23235186986377        7.52899773828161     
   4.04239771056124        1.46042123306858        5.24631422477185     
   4.08418207926814        7.87086646460031        7.60766374612471     
   1.23205882730990        1.13842692844356        6.75193212403417     
   8.17226248222291        5.69839481880335        5.40832689393858     
   8.02024808179684        4.05395410417344        7.62893467200486     
   5.43296975367849        5.43399108305795        7.07746323393339     
   3.31265091499903        6.02395849466625        5.25535335290694     
   3.06562494767687        3.55398493937137        6.91455284249091     
   1.57131621795622        6.11095248283075        7.44269145890136     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.811611372737     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.165985362130486      -8.746731620749558E-002  0.212016805491188     
  0.442721769342924      -0.642926397124876      -0.130060583547842     
  0.792919447992058      -0.418961515486217       6.324343672846348E-002
  0.606297971388713      -0.477623941919348       0.651269546320223     
 -0.134481964073579       0.147875368250907       0.167846323081110     
 -0.559435952885292      -0.213615512384686      -7.397258850958313E-003
  0.315314551031575       0.741357546676052      -0.421886903575172     
  0.145894557211343       0.203691678524388      -0.572267270840969     
 -0.272350255734200       8.612835728141302E-002 -0.364224222990513     
 -0.363864965917588       0.498382820182164      -0.389532646985894     
 -0.136467038046034      -0.669220327140206      -0.470550355112556     
  -1.37828525022323      -0.125183485742142        1.02178387259320     
 -0.734159432060412      -0.270227553595224      -0.771504370499378     
 -0.567005047863339      -0.704036567463424       0.419499084369449     
  0.411205257444487       0.182462548346525      -4.300570141644342E-002
 -0.745656303942292      -0.234580032047894       0.112828872526539     
  0.170489198058369       0.183593255679541       0.248514524412200     
  0.175664366409218       0.803172031790353      -0.255556979901990     
 -0.171505214674731       7.895966690583849E-002  7.526840074813933E-002
 -2.847162081040205E-002  0.137197317390273      -0.818482332726308     
  0.198376520312250       0.136856112899881      -0.190572296105894     
 -9.904828116615352E-002 -1.677838813084882E-002 -0.339419657690292     
 -0.101301298121687      -6.942731353017050E-002 -8.318786070170775E-002
  0.643446734409711      -9.897244381246854E-002 -0.576638562920761     
 -4.340960151490751E-003 -1.844971033392397E-003 -0.268385904359415     
  0.577462162685846      -0.370754306142421      -0.773200414365180     
  0.182970623564412       0.150655780575168       0.350806894399153     
  0.373260404292556      -0.303843300150180      -0.475979872968219     
 -4.902304182891938E-002  9.828443633013167E-002  0.258794793534673     
 -1.354318862481033E-002 -0.422061476725923      -0.101682563709005     
  0.468414655882352       0.189060522330961       0.534051332542262     
 -0.664397502595098       0.334789592898129       0.206230282164490     
 -0.740995200273591       0.677539171249150      -1.035025852313903E-002
  0.572917477096886       0.384710623745001       0.820298805712872     
 -0.765951608630355       0.206441643527158       6.268899772065471E-002
 -7.894422647245800E-002  6.894419754756595E-002  0.136805217625152     
 -1.931138768004863E-002 -0.200490188746690      -0.268660140313182     
  0.426273487538290       0.259613612540319       0.758548553997667     
  0.500125787248912      -0.255248097431765       0.352801181994076     
  0.791636132971372       9.370781931597816E-003  0.904262733571973     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.3515471469892       -10.6980400044483       -30.0493040449649     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.11795961202063       -13.0451244713045       -1.66880637511821     
**************************************************
     Configuration num.    254
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.163575818819478E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17002523103876       0.397634645313681       4.383730195726697E-002
  3.494506984395455E-002   8.09457620372515       0.167620925442216     
 -2.706888921446170E-002 -2.958659924660164E-002   7.78390611849537     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.85817823222142        8.18351478374673        1.45875764303128     
   1.70456902806316        7.93642264826038        1.47278162160380     
   5.72088020751124        4.15507127500790        1.48776666803428     
   5.36147313741474        7.61852993292632        5.31260223666116     
   1.64806942763762        3.91797031359860        1.45956683838486     
   1.30882653395907        7.41007269729781        5.33099042016880     
   5.21981518932091        3.55820798560603        5.35057120235244     
   1.25404902384087        3.28121421461211        5.35008685359191     
   7.59593046079515        1.91748967754890        3.39272905117155     
   3.56289092377889        1.65321170656197        3.30702806158181     
   7.66555090345224        5.97678228875431        3.49848016173049     
   3.60726992329010        5.80059745454840        3.32330609505457     
   7.58913412099788        1.94583174669760        7.27153948717102     
   3.62110335252142        1.73263161797756        7.20835805284662     
   7.58134029001929        5.96749621634565        7.30990846275539     
   3.54242196477918        5.82276730207042        7.26213746530249     
   7.87248211708167        1.50891275968821        1.36641845784993     
   7.23068211420140        7.75580827115705        3.85101718320513     
   5.71530643176986        2.13578444292522        2.94955618225967     
   3.08799496263110        1.82916457403129        1.41297458800402     
   3.93601825947624        7.94846062755144        3.17404282175919     
   1.30134573146946        1.25812797836898        3.69362135704788     
   7.24047580181894        6.18498839234654        1.50867546095185     
   7.88215506783561        4.06079569842137        3.19284392500456     
   5.41436157075076        5.42853344043512        3.71124672879092     
   3.60917885142189        5.43878831634146        1.46097934220895     
   3.13345032698250        3.53533894299517        3.59833924739010     
   1.61607057652593        6.15604079272969        3.11706034474291     
   7.26477821232329        2.27429041006693        5.32214901936540     
   7.14789469769825        7.85258961147055        7.06290100946011     
   5.60260743832392        2.22714034663350        7.53935742283448     
   4.01821673553546        1.45254200579377        5.20487942234003     
   4.08563110421384        7.85481337963000        7.59015093015388     
   1.23626643644600        1.13982646145942        6.74907937557472     
   8.16792104256667        5.72390960107805        5.41316302815321     
   8.04944292448266        4.05655666581396        7.62010508261817     
   5.45198570249759        5.43823147934836        7.05242332592119     
   3.30280974652784        6.01924132676649        5.22945186785851     
   3.08793430706140        3.54617366471383        6.89932845213949     
   1.59342181041770        6.14136239451137        7.45777504743292     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.732734701880     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.280977256127141       6.925255249066981E-002  0.249558329653286     
  0.541767416421513      -0.499113696591471      -0.142025340510901     
  0.728479880959360      -0.493683616860662       9.652954702560923E-002
  0.419641534723850      -0.448018163528279       0.552340388661464     
 -4.193573995206591E-002 -5.601398727941940E-002  0.320407688754406     
 -0.331603226865077       3.398752442757927E-002  5.395310847358652E-002
  0.281220626716290       0.834408832350985      -0.575572663273305     
  0.118879705037138       9.116226654189476E-002 -0.672410995136534     
 -0.220337091684744       9.316808213074368E-002 -0.293928032034116     
 -0.475571802008835        1.18183481541240      -0.207672180903008     
 -9.555762559911295E-002  -1.00552940946798      -0.361381478937170     
  -1.72036303582970       7.904832383284667E-002   1.13381906803373     
 -0.516309152596564      -0.300806713111710      -0.980438168622736     
 -0.567267065727705       -1.19783679398292       0.427698611949893     
  0.305235271330247      -1.819770729542844E-002  6.557970792329726E-002
 -0.476758408810248      -0.176741653875151      -0.176438093727667     
 -2.114246426288993E-002  0.161436953075991       0.349140591995289     
  0.100308081878222       0.923292530680662      -0.300945592549982     
 -3.812918993993400E-002  0.153519985111949       0.105977402961958     
 -0.206481577820744       0.564953999900170      -0.934654962441842     
  0.340330199802606      -0.922845533409814      -0.285235114707279     
  5.932531752409182E-004  2.189089222496236E-002 -0.393878811309104     
  2.360355056363525E-003 -3.978381976133924E-002 -0.109794669846015     
  0.622803441767085       0.240476882336574      -0.541307830907788     
  0.540863468747586       9.989344609621576E-003 -0.384967403931267     
  0.766904437011378      -0.328751880369243      -0.932359016110033     
  1.651782406401371E-002 -6.014824203573407E-002  0.111657804009335     
  0.152082395704947      -0.380908856238391      -0.478092876778812     
 -0.149619083676514       0.189524400795739       0.316619976208678     
  9.007011857434177E-002 -0.495190941568071      -9.875051606101224E-003
  0.628738295131126       0.225202801848542       0.448894830372325     
 -0.506486297910261       0.284068881441121       0.676129729122918     
 -0.711718277424529       0.756976282930730      -3.958688372424626E-002
  0.527756699173101       0.436038425653967       0.791415105691097     
 -0.711899237809092      -1.007988799539931E-004 -7.698885113020197E-002
 -0.182947315429186       0.172626009394021       7.731491788874639E-002
 -0.242427010462549      -0.214069652856775      -0.118905277640885     
  0.378028994970660       0.326190470118055        1.07707763700117     
  0.338570217041116      -3.875267467974378E-002  0.421229769865912     
  0.592056944160679      -0.175154937862056       0.759637364805363     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.1502276074552       -6.80132973728307       -25.3119032848786     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.439185184666559       -12.2780537913408       -1.98309766651462     
**************************************************
     Configuration num.    255
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.163575818819478E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03457027019356       0.376121368957109       0.126600395771907     
  3.528714387796458E-002   8.05908633834199       2.377514939349046E-002
 -2.680553916892652E-002 -2.929875469573892E-002   7.70817740962776     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.69731634365599        8.14654659034405        1.35496327006942     
   1.76648130882226        7.83956154523599        1.38648802056474     
   5.88842707420823        4.04328621491535        1.43446722607642     
   5.34862755213023        7.49365246182065        5.26636684513918     
   1.63233552615520        3.98010204199748        1.31945056944352     
   1.13865001174210        7.53372389233834        5.07705790382320     
   5.16937222931140        3.51346588296522        5.27098353427446     
   1.33541367437561        3.31044383582953        5.15821569224112     
   7.53032671224221        1.90702248494123        3.26482178290161     
   3.46758411527604        1.67681515231759        3.21789243555370     
   7.46490143705213        5.91263018540618        3.29900755853434     
   3.51121742404731        5.63538162585357        3.40478715830309     
   7.50606698173396        1.95150679487944        7.12440233072342     
   3.27322858757466        1.65088910590049        7.10038514703606     
   7.58650075656819        5.92952625214745        7.15050795401443     
   3.52098563098742        5.67575353804296        7.22102893630159     
   7.83760518847430        1.63380181894531        1.37390245280604     
   7.16558645290375        7.75971593485618        3.56591637069169     
   5.56252850771791        2.21354014793881        3.04488737375845     
   3.08011915103925        2.01438440860476        1.28688204317834     
   3.69780386317156        7.97764932631733        2.87035073474801     
   1.35391873973743        1.21560646634075        3.46010178005333     
   7.19535191661684        6.17609634878611        1.35940500821996     
   7.81661967937238        4.01255309040064        3.02229036085224     
   5.36808971708437        5.41212683590683        3.76251761947000     
   3.77800430459010        5.37954410175337        1.43139612201813     
   3.08371619963970        3.58584616685225        3.61607995005985     
   1.63587461329439        5.97865926291072        3.03386953694775     
   7.27510336675606        2.20669523795503        5.14881046049425     
   7.19702092684705        7.84929081682190        6.86816889686535     
   5.53621968945474        2.17707551726478        7.41724308347470     
   3.82451806248039        1.33408291854798        5.11551596433656     
   3.80726191451894        7.81691160440995        7.63180176652277     
   1.37708855637420        1.24948384899478        6.66067629893016     
   7.88235255574117        5.78084861738963        5.27932066755522     
   7.79392029129063        3.91743092857406        7.40728254048649     
   5.44433351003453        5.50977665784112        6.83177178935563     
   3.27519191538703        6.20692587376375        5.21640433691834     
   3.05597315389920        3.55083699805646        6.70692552475577     
   1.63380356853170        5.88204227520842        7.48462593074076     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.762441507672     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.007986177945383E-002  0.275544906515276      -4.485458160790302E-002
  7.006327669664369E-002 -0.343664771360086      -0.253359722819250     
  -1.04214169976298      -0.495656527390545      -0.620127026141876     
 -9.899678632483208E-002  0.202644720795637       3.307005529560487E-002
  0.409658289408602      -0.453238631530580       0.224527105260918     
  0.735744470428177      -0.847908147586946       0.246133736261565     
  0.465988744895388      -0.126060505236899      -8.629899762911836E-003
  -1.02789361260605       0.667122921988436      -0.570168718315665     
 -0.842166360198061       0.187014280777838       0.177496139444793     
 -0.169358598196867        1.34055028451203       9.078808582310985E-002
  0.615875914883251      -7.925383762638138E-002  0.814930999771317     
 -0.623084499235273       0.562842449161755      -0.798584145710370     
 -0.733361085123048      -0.797673204002151       0.214985632151144     
   1.93185213333784      -0.354521952998624       2.546941810980709E-002
 -0.631814181260399      -0.178372015637386       0.125565291974824     
  0.267817418336245       0.610481814618006      -0.805793314178300     
 -0.556536734543101      -0.196798546724461      -0.175542124148213     
 -0.286516809606222       0.558314597113582      -2.593465943733245E-002
  0.501618134821373      -0.288074479996174      -0.622486274221071     
 -0.355517411761456       0.202779921819541       1.040823207765744E-002
   1.11602194401981       -1.44828758474054      -0.105149099805706     
 -4.059586754128868E-003  0.279901342071319       9.627351449182335E-002
 -4.531416809884840E-002 -0.185724684085557       0.230300938917535     
  0.194504242577424       0.532234068510492      -0.190286269897988     
  0.473701942096943       0.188296165021426      -0.562344256780967     
  0.366289510709170      -0.479292847621246      -1.944745501141917E-002
  0.221070217449131      -0.373491183465960      -7.526430342541153E-002
 -0.301981588993387      -6.402275712478685E-002 -0.411832493263896     
 -4.618096093820855E-002 -2.668568675835007E-002  0.598025908882658     
  7.508615333424004E-003 -3.627536621208109E-002  0.169944567172965     
  0.659779461971960      -0.183008737245618       0.224612543733554     
 -0.191308498655783       0.321091970491284        1.05234682187470     
 -0.213884493825751       0.599476481930005      -0.800748586988603     
 -0.602541123913450       1.048299993612578E-002  0.234350442819856     
  0.272569214498066      -0.493012669636377      -0.387013870165367     
  0.420440891657162        1.21403251461518       0.367433057943492     
 -0.620258183494524      -0.275453339552261       0.334774591670473     
 -0.303513379950989      -0.144801902901092       0.710300394437551     
  0.340919839076643      -6.732111549472538E-003  0.461901763619093     
 -0.357365157983582       0.121303562030090       5.733425051694119E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.6155768562587        18.9549535658405        27.1729330381076     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.11802003642645       0.308455266939293       -4.56889065961080     
**************************************************
     Configuration num.    256
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.168748556884571E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02609157318557       0.379923049389406       0.126240477534269     
  3.531179907374231E-002   8.06105166208280       1.914340021539816E-002
 -2.680742954469599E-002 -2.930082089763635E-002   7.70872100443094     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.68840537209663        8.15559211801860        1.35121139485651     
   1.77145750261941        7.83955215517759        1.38627263444715     
   5.89662420007401        4.03218804221377        1.42673776505196     
   5.34473503036025        7.49297497125177        5.26378601545981     
   1.64030265055687        3.98439219263647        1.31351793194472     
   1.13109818854960        7.54932653250401        5.07529004994831     
   5.17058918028197        3.52459805934932        5.26835257099605     
   1.33385655150750        3.31870917184376        5.14266634067337     
   7.52867848661108        1.91818611495498        3.26288026668888     
   3.45522607629953        1.68253548075088        3.23886596802834     
   7.46427559160910        5.91122242266797        3.31301868940609     
   3.50776803916097        5.65533974721580        3.38454679523240     
   7.49415772669416        1.95255217248586        7.10933870213616     
   3.27861632722084        1.64992450296907        7.09837730294485     
   7.58332610101683        5.92745894323899        7.13765320815014     
   3.51115568033533        5.67196673221289        7.20905857408823     
   7.82547680336780        1.62125575709011        1.36887982132346     
   7.12028800816632        7.77790618737410        3.59683236366691     
   5.58065788300070        2.22059007221878        3.02164190532753     
   3.07623078688851        1.99546242630100        1.27279614739819     
   3.68739934732643        8.00565915414090        2.86764381618026     
   1.34625447891076        1.21939671701932        3.45277770101181     
   7.17715262002120        6.17021403161365        1.35239568478415     
   7.77024171274162        4.02167842868247        2.98529740824706     
   5.37028618561912        5.42988676469905        3.75693832487709     
   3.78070534628195        5.39063736022247        1.44697641500150     
   3.06843151353163        3.55354223918677        3.62391253682516     
   1.63703072672705        6.02312327746119        3.01563688853278     
   7.30364072040626        2.20805495426030        5.15803701264282     
   7.19507616215123        7.84674397806773        6.86872552928939     
   5.53565045511599        2.15768297541342        7.38505770522396     
   3.84688969558508        1.33638237950225        5.12812290687066     
   3.76019544440053        7.85117685998116        7.62732751247447     
   1.39395381616170        1.22908564260536        6.65774246098607     
   7.87413801854317        5.78117917926294        5.28555264347144     
   7.76879126109368        3.91070666811851        7.43926133532350     
   5.42338960489921        5.49882800668591        6.84846735187452     
   3.30360863750230        6.17617092589847        5.22480568056600     
   3.04546020267332        3.55371008276368        6.70188360921390     
   1.63588844285657        5.86561827490057        7.47972636437721     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.750517856730     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.093661620530414E-002  0.191677315410561      -6.990441219656612E-002
 -5.731152935497007E-002 -0.213131601197563      -0.500034307714797     
  -1.19391386672348      -0.308003721943216      -0.736110703038818     
 -0.109740661594897       0.228136801145776       0.139853767419763     
  0.369043588494219      -0.549910954795169       0.113781555403730     
  0.757680047707041      -0.895074661629392       0.286606622583511     
  0.387569551286007      -0.132896821213818      -3.923146170303511E-003
 -0.970331096458544       0.567917360863128      -0.205808561400212     
 -0.972340847634456       5.852256035501324E-002  1.091184310571875E-002
 -6.486989345548588E-002   1.27609088445614      -0.173433524372594     
  0.275728473794291       0.313752341562465       0.424793446515208     
 -0.377299773892750       0.469126793752725      -0.484444005942476     
 -0.471904681468377      -0.930420661919099       0.447916813093691     
   1.79882340095768      -0.247457754818457       9.939324520115089E-003
 -0.754695983345940      -0.141297970293587       0.657962274308665     
  0.389627543572317       0.548496321112782      -0.595719310101462     
 -0.601244590862450      -0.167767150994949      -0.101869365002674     
 -1.441717168143771E-002  0.258816574531072      -0.195368288836635     
  0.291537723435949      -0.329491000897518      -0.408926852757501     
 -0.366686460326924       0.491043918232414       0.262491841744117     
   1.23363560323727       -1.81265824407484      -3.473573278025296E-002
  0.134995447100236       0.299265994225734       0.156335384262329     
  3.286694782874462E-002 -2.538171397700691E-002  0.362227639563123     
  0.588449237076725       0.458216812186605       0.142957815398183     
  0.370488485254481       8.350370401914499E-002 -0.562629405084972     
  0.257823958549180      -0.448393578539566      -0.218132342334670     
  0.265788838723872       0.132068081831229      -0.162677938951967     
 -0.376262413980321      -0.348176228620696      -0.204899948092280     
 -0.217363144288980       9.732762089198534E-002  0.324470922508562     
  1.092900778769263E-002 -4.952496923490224E-002  9.991844035410490E-002
  0.544721498524067      -0.128859321008153       0.293875556773062     
 -0.254797699876353       0.360075729516680       0.873654719741472     
  0.137336451026931       0.224360021358640      -0.763374704110378     
 -0.791031881936294       0.196297782588071       0.186950955149673     
  0.346936649660509      -0.593562055151744      -0.663896828520229     
  0.562871585180533        1.25380405806425       0.138249822438968     
 -0.458864842589720      -0.222862306046333       0.215759353091963     
 -0.609197082107187      -6.105870931561498E-002  0.415061977415419     
  0.364386178432755      -7.747664973646946E-002  0.457470240283407     
 -0.461718935254176       0.153491394122318       5.358984833933244E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.5648222045635        23.2998611969640        30.5912700311597     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.29426504102326       0.576954919752028       -5.60405645503983     
**************************************************
     Configuration num.    257
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.168748556884571E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01800380731290       0.384746841374110       0.126091276128816     
  3.534119263045168E-002   8.06463271893547       1.519145528666389E-002
 -2.681447678305353E-002 -2.930852360813390E-002   7.71074750213236     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.68045821350348        8.16744704147694        1.34835839020667     
   1.77644948671309        7.84079290104822        1.38514869579379     
   5.90322369754947        4.02166980182429        1.41917938651674     
   5.34141485354844        7.49423670403392        5.26283340697236     
   1.64916979394143        3.98802608351803        1.30749643870463     
   1.12504465380569        7.56467831630922        5.07581969373108     
   5.17219648577004        3.53555065052904        5.26725942115307     
   1.33073656466438        3.32761422341820        5.12876846080024     
   7.52386421807098        1.93129646634470        3.26201265795372     
   3.44334840697399        1.69324536576298        3.26174156881640     
   7.46386462524572        5.91298297744099        3.33052860892886     
   3.50218118995079        5.67846263100646        3.36289657420392     
   7.48094064736982        1.95049314585596        7.09786046863277     
   3.29265736288096        1.64834502987663        7.09644165584599     
   7.57708945981766        5.92527521130852        7.12885401723888     
   3.50294954206086        5.67211030231152        7.19493887368108     
   7.80640341346765        1.60821405225744        1.36247737547998     
   7.07787609878861        7.80190346276617        3.62678394095960     
   5.60100962573747        2.22237215561129        2.99279918503083     
   3.06608294434989        1.98577098001411        1.26790871025908     
   3.69557669790900        8.01047849440971        2.86521024799265     
   1.33920169722964        1.22808310379085        3.44962796741890     
   7.15799342551572        6.16671317474048        1.35224568062877     
   7.72974766480214        4.04011932148845        2.95238723450288     
   5.37847927931449        5.44808136431459        3.74591066152964     
   3.78830199451821        5.39775218800819        1.46073440044676     
   3.05632179535433        3.52240217316113        3.62969599273980     
   1.63128208724313        6.06323356971938        2.99472317606509     
   7.33122188095856        2.21192778967383        5.17586447666259     
   7.19035495669616        7.84608268555128        6.87320343963191     
   5.54314287089192        2.13773451205340        7.35972742450392     
   3.86463693751129        1.34734409710882        5.15204377578258     
   3.71751172890932        7.88937965756068        7.61533045718725     
   1.40162496395740        1.21284379319287        6.65812432351781     
   7.87138765291675        5.77252947322611        5.28252057327524     
   7.75102617265430        3.92000181471831        7.47359828373754     
   5.39390327511579        5.48589162094743        6.86894904440293     
   3.32442047344893        6.14668242824314        5.24268774348593     
   3.03921349335591        3.55791183762570        6.70295633500051     
   1.63067752740074        5.85399608408971        7.47686214224954     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.733541009417     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.710353191905371E-003  7.030443372867634E-002 -5.189499919583455E-002
 -0.153750893644969      -3.086360741015281E-002 -0.717123644843575     
  -1.36866894389586      -7.790371854026332E-002 -0.853248749041649     
 -0.184509165026986       0.240866928690330       0.219900641395876     
  0.299752771449790      -0.607151310336370      -7.517338030629264E-003
  0.739577901267715      -0.908651130462666       0.341939236538605     
  0.303729235670843      -7.749923937718928E-002  1.806666496008691E-002
 -0.881163222459603       0.469689915210171       0.196094873000857     
  -1.00906636012790      -7.254177667240747E-002 -0.115001280373557     
  0.106253687297658       0.606011631900474      -0.498382260506134     
 -4.881794126485076E-002  0.655872303600609      -5.762535297043793E-003
 -8.634430134170663E-002  0.449184441963485      -0.113143064262313     
 -0.160769965239233      -0.934469657863846       0.723887838722301     
   1.45535864971966       1.617395731040758E-002  6.078501151021983E-002
 -0.816148484541856      -7.973167076785108E-002   1.08852061758626     
  0.329518131243924       0.444584849834205      -0.300853426997840     
 -0.568548149350182      -0.122224788896547      -1.799960871805434E-002
  0.285108615968908      -1.844994017285161E-002 -0.322184697871836     
  2.916038966319068E-002 -0.348971900035713      -0.122258837289084     
 -0.307465570259161       0.646750032736190       0.429436733541392     
   1.16512931969172       -1.59142264294643       0.146309743003023     
  0.279591202910345       0.266077917307542       0.187338878272922     
  9.109288808426190E-002  0.148528065334886       0.413304029583639     
  0.980969626040440       0.270401790382826       0.491420393597621     
  0.146745738568347      -2.021998394951460E-002 -0.485623211293446     
  9.923785758189289E-002 -0.401792951674600      -0.457427828231221     
  0.321511101204348       0.675828075936003      -0.206857116131116     
 -0.342471111905539      -0.612160326186169       3.275693628774475E-002
 -0.421378383575357       0.217306405302116      -4.793804416065728E-002
  2.217488837531720E-002 -0.141096724448289      -1.588546388453689E-002
  0.357510423963739      -4.392303217484837E-002  0.336793244080929     
 -0.271879838168767       0.346414683015799       0.511661720403666     
  0.490211469083439      -0.243109706056405      -0.664521156566472     
 -0.846000634553536       0.346184815146870       0.152004720651296     
  0.348840881937662      -0.585758842423418      -0.737044010526249     
  0.651514940565009        1.12156367004017      -0.113704856966743     
 -0.161564992462059      -0.164670913308324       4.562298284242377E-002
 -0.825739224542612       1.698805604073359E-002 -2.472917096227068E-002
  0.375999559008037      -0.147113730001039       0.411516050694781     
 -0.440570322968791       0.206410200286723       5.515859787593411E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   31.2396398942269        25.9005333010096        32.9661510107106     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.45855686490401       0.211793172243058       -7.35887237834718     
**************************************************
     Configuration num.    258
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.168748556884571E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14795642260025       0.160210951282957       8.039478814016565E-002
  3.531886159110263E-002   8.07978167753836       4.085448042102098E-002
 -2.684486748325112E-002 -2.934174098427451E-002   7.71948662530596     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86687865246472        7.86947369256106        1.37589966356776     
   1.89891440547246        7.82089682433712        1.33918725302648     
   5.91337968690576        3.78820023358836        1.33202122340512     
   5.52234959954379        7.46783666343006        5.17316364248940     
   1.94760937572186        3.92692323668699        1.28830286590402     
   1.42873478549914        7.40756907859974        5.13564541811906     
   5.38614943289732        3.49873682488764        5.23936800137826     
   1.38069941207965        3.29574683873312        5.08714208461493     
   7.67569589539114        1.67659209141757        3.27704548070658     
   3.68747675692852        1.66117382230910        3.22404770390831     
   7.76659274774716        5.67471384797515        3.26954809333847     
   3.73936952677223        5.63963247252803        3.29796402816484     
   7.73620741037523        1.71925645124404        7.06765427633333     
   3.55242174379306        1.50671584112933        7.11741589370896     
   7.79528145930884        5.74052251530796        7.16674949515294     
   3.74757202855862        5.61317517940724        7.10164577728667     
   7.91588073173869        1.20667398394020        1.32675382692205     
   7.41838715918483        7.52385217649302        3.60858327346019     
   5.81395575365625        1.85370342777583        2.94787690614040     
   3.18966042239513        1.83920596343427        1.33849176262056     
   4.07288666075026        7.75518381672524        3.03117436610231     
   1.38175555247859        1.12720844770419        3.53409833778775     
   7.41436562495814        6.22906529013944        1.41225532597104     
   8.14233771383727        3.78170250105712        2.82842166119874     
   5.62055877508800        5.24031411504008        3.53951075187332     
   4.11730609580560        5.35141855889674        1.28428355534375     
   3.27768902787421        3.50625254707867        3.58670186649875     
   1.91139543185623        6.03193287838519        2.92461054222994     
   7.45970562411042        2.18330867023244        5.14920712228779     
   7.50006071771505        7.58607593268944        6.68922816351335     
   5.83058829399964        1.96543569877198        7.40563960431713     
   4.10525544855586        1.37063372781598        5.10569503287439     
   3.95986034549959        7.81244667857724        7.46802827976102     
   1.45826456101069        1.33790967716945        6.68569294101105     
  0.104173623780902        5.26312855494940        5.10344540909755     
   8.08256488221586        3.82942391306328        7.58608482501402     
   5.64307307393393        5.38200640864915        6.78407255850914     
   3.43218203258925        5.93224173324214        5.13976419910070     
   3.28008971396725        3.48139633336165        6.78905546375655     
   1.85242717175721        5.97013747453507        7.37451076492747     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.903473722392     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.173741904709965       0.805548773504751      -2.345847422064454E-002
 -0.829872946090344       3.991196323020423E-003  0.240940286199767     
   1.17095620884049      -0.114370962117961      -1.108105026979742E-002
  0.555612796767427       0.184422041760763      -9.339268719171713E-002
 -0.925297247885897      -0.302717773811195      -0.297066583203361     
 -0.191130330758990      -0.118553074606967      -4.587041932496585E-002
  6.621681695127331E-002 -0.340201216673778      -4.321264568486907E-002
  0.642402868800322       0.166310987425678       0.327764189261414     
  0.564663949858243      -0.555481805853110      -0.856803229289723     
 -7.729534418024196E-002  -1.25617069876230       0.220954038011952     
 -3.741264201515818E-002  0.232775581589904       2.996673536783270E-002
  0.165479374622822       7.122383071934710E-002  -1.01524132615999     
 -0.632786223994328      -0.416284493560003        1.05550308592061     
  0.400017306055786        2.01784571830333      -0.867986465930360     
 -3.242732834798460E-002 -0.252833764021034      -8.754646591271080E-002
 -0.628346082168157       0.326519204556578      -0.391178244889081     
  0.303843423750962       4.819530903845513E-002 -0.247639019135971     
 -0.261335495575281       0.331385135164347       0.643792618304693     
 -0.386484772300512       0.776437029268302      -0.272698545077105     
  0.271238611640316       0.209249239139122      -0.169413137250815     
 -8.168351353538851E-002  0.500140371408103      -0.219604125878598     
  0.573969261666994       0.281393824528039      -1.873591443080776E-002
  0.650407563505131       -1.60649765272991      -0.888059071323978     
 -9.712675685091642E-002  0.649743717273603       0.273699231075530     
 -3.703705311713921E-002  2.695510911964678E-002  0.297620918601250     
 -0.441541413154927      -0.216274214028925       0.376438299707897     
  0.282909802669503       5.625929182172096E-002 -0.554164967740767     
 -0.567726696373382      -0.440194802172478      -0.261975627346253     
 -0.428715533409942      -5.273890781061854E-002  0.457444736192037     
 -0.142373986669726       0.149537980762624       0.167790042840418     
 -0.252751715957454       0.109849755042497      -4.190309862043698E-002
 -0.325671597395505      -0.109876202844983       0.818866029147285     
  0.144390463591102      -0.845886232085758      -0.226629062492471     
  0.305361731451523      -0.605536031365253      -1.947246303553387E-003
 -0.259145992369742      -4.109172481455695E-002  0.198154414252196     
 -0.129916254939135       0.586624162202504      -0.287953287768652     
 -0.114023156522184      -0.107771039257948       3.033558378559641E-002
  0.382851840386968       0.297751488542868        1.10410003636520     
  0.361508715394911      -0.277218848503447       0.234903987047940     
 -0.204135925025953      -0.204462482967049       0.455986013628095     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.1537016357978       -4.28895336163929       -3.98271709235844     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.6675953611590       2.295104047262949E-002  -6.09915384585675     
**************************************************
     Configuration num.    259
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.168748556884571E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13995087381700       0.168894981714298       8.187855761375511E-002
  3.528368694368264E-002   8.07163553242334       4.068779966747301E-002
 -2.684254864290589E-002 -2.933920646579215E-002   7.71881982160326     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.85885244607578        7.86025489075122        1.38002496857577     
   1.89305855819843        7.82238585584603        1.34570315680024     
   5.91620328479906        3.78033067362070        1.33142546875050     
   5.52489477131849        7.47232182866733        5.18230606691550     
   1.95656871412002        3.92603080899515        1.28154018866577     
   1.42343536858851        7.39343820928247        5.14741500688277     
   5.38488307060421        3.50112610462329        5.22619699851291     
   1.38353479364102        3.30208075806030        5.08545933988902     
   7.66489106587092        1.67219273519202        3.27758342697715     
   3.67432925874446        1.65294173751995        3.24997797639191     
   7.76840380303212        5.67614253909722        3.25743558323238     
   3.74292843684037        5.64113171326349        3.29670113301869     
   7.71214586892694        1.71140044059025        7.06468136513591     
   3.55888125813374        1.51691084023198        7.11991650418434     
   7.78323846500655        5.73435422477224        7.16138619505572     
   3.72360720693054        5.62039908873161        7.11047785352266     
   7.91256956088375        1.24451192409617        1.31184665644955     
   7.40799002286657        7.54388900723145        3.61442053270624     
   5.80087181613061        1.87162652464810        2.95130879363998     
   3.16741889331702        1.86578193247488        1.31329943570169     
   4.05573469269713        7.76763098480599        3.03683819366827     
   1.36762306653188        1.14442524363102        3.49999906175410     
   7.41771714648530        6.25711996871544        1.43042594187496     
  4.030128494493874E-002   3.60472500607648        2.72260187208334     
   5.60518669733493        5.18428916243604        3.53227034927278     
   4.13006588872344        5.33329778806565        1.27940540178196     
   3.27438138457658        3.52470534744736        3.59617779943166     
   1.90953579692465        6.02929251889765        2.92287904961259     
   7.46546102330583        2.21989827918500        5.13366968567496     
   7.45935975243238        7.61474841563080        6.70391358734860     
   5.81751056951006        1.97393604003011        7.37846346679159     
   4.12466278704517        1.41092405204699        5.09923519559001     
   3.94824319445733        7.79700549603144        7.44314532209545     
   1.47045992828358        1.34526229660428        6.68763666771862     
  8.180230388100938E-002   5.24772796257951        5.14170721129002     
   8.09723661549639        3.83985371330484        7.60832172670609     
   5.63893730711933        5.37690671059484        6.81102896534089     
   3.42908405355237        5.93591078241232        5.14978562428868     
   3.30548202722569        3.46038543717810        6.79624237698895     
   1.85870577534203        5.98481727700905        7.37402774381657     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.839963327773     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.400623962944101E-002  0.952875926519237      -0.170447940812267     
 -0.808115179669267       0.195848973791286       0.126047527043871     
   1.11705279781979      -0.156994728246781      -9.608856176670333E-002
  0.387596045053739       0.156205318212321       3.776929598865059E-002
 -0.895077170228966      -0.390324566252159      -0.231452452638368     
 -0.151235287096334       6.874426133685461E-002 -0.102840265701037     
  5.041412141169059E-002 -0.224541602418376       0.181261505191255     
  0.711744943263259       4.262796325757309E-002  0.372784721280133     
  0.481382443632680      -0.329471530541852      -0.962835838497408     
 -0.205450407279739      -0.728502452788097      -0.369261075176235     
  2.393705088773877E-002  0.162005502293575       0.277780380045894     
 -5.384396597054798E-003 -9.135499126503377E-002 -0.951279971403258     
 -0.233686487683710      -0.230377117087219       0.880447422661135     
  0.353246410340184        1.90178958943300      -0.920974832782782     
 -0.184812476535134      -0.102968526364139       0.167682392628597     
  1.989487788123959E-002  0.197888453139280      -0.511340599887949     
  0.125297356106780      -0.139274308793662      -0.131017975930519     
 -0.236940764719061       0.116862206381916       0.636883987618087     
 -0.306686776152018       0.651527832988921      -0.338415896915709     
  0.497588065608355      -0.128539594959483       0.358471784107606     
 -1.401388132380621E-002  0.316172652140197      -0.208146323933486     
  0.838205102953717       3.040042919307482E-003  0.276025356951211     
  0.733212999920571       -1.70379459828857       -1.03342043280840     
 -0.378203623388372       0.920096062928643       0.519045357769584     
  0.173484485124747       0.421847328686583       0.190301604043887     
 -0.585458174981437       6.875003685234221E-003  0.553383941607877     
  0.269789986299908      -0.204092259785882      -0.592223427252662     
 -0.541734581354589      -0.386965811984335      -0.127184031857450     
 -0.423508302989407      -0.219570115686205       0.598758520343867     
  3.434801192113483E-002 -9.712429347250191E-002  9.855097567216203E-002
 -0.240671099266840       3.714461641081035E-003  8.728597532999123E-002
 -0.389090646485508      -0.466490592605631       0.928690643029990     
  0.243104790491228      -0.671050804850736      -7.124447565485430E-002
  3.760624364176571E-002 -0.718597493511494      -0.131189451915443     
 -0.227466568070708       0.137440771792911      -0.257585330304249     
 -0.273994528390144       0.624428962871194      -0.459636336785234     
 -0.180219852579901      -1.835695460196285E-002 -8.424807497286149E-002
  0.374017867193097       0.313445413281574       0.879554317543867     
  0.187047519181009       2.718058580746180E-002  0.151502808274805     
 -0.470043578923684      -0.213808665902884       0.425769015433178     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.86988579000939       -3.07766833479031       -1.52390669534681     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.3300013799395      -0.847841464985331       -6.74650174569722     
**************************************************
     Configuration num.    260
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.168748556884571E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13256448627568       0.179629104533794       8.333118878804138E-002
  3.524885269897519E-002   8.06305678381940       3.987417143513600E-002
 -2.684049909252103E-002 -2.933696628425561E-002   7.71823045468630     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.85156260334528        7.85296520045763        1.38346256860804     
   1.88560306907525        7.82369162531016        1.35117170701519     
   5.92171127372665        3.77346832198680        1.33111252539096     
   5.52831010556628        7.47889026857893        5.19219731920604     
   1.96456963661130        3.92532856705852        1.27270408589601     
   1.41746305887242        7.37942095503261        5.15868235375693     
   5.38388266046673        3.50492660289930        5.21322338010287     
   1.38812732108961        3.30868759730163        5.08424164275089     
   7.65603734676965        1.66834592528407        3.27372622792916     
   3.65968349780424        1.64295170693335        3.27468078630075     
   7.77145581473387        5.68056161098871        3.24464929289743     
   3.74643923730441        5.64405911088291        3.29050804407244     
   7.68799801479045        1.70454024969308        7.06496731237813     
   3.56745826525678        1.53695258719894        7.11966602695416     
   7.77106754808271        5.73030344330487        7.15698300997879     
   3.70104388971177        5.62907785409088        7.11757070699616     
   7.90974916492748        1.28430737743174        1.29734268212308     
   7.39337483226595        7.56848474238653        3.62711058841886     
   5.78508671623817        1.90153545762962        2.94891546111070     
   3.15497677828151        1.89074797030877        1.29547874890937     
   4.03550603433308        7.78195075231422        3.03669091544034     
   1.36297858515566        1.16413047333917        3.47037622255048     
   7.43322318848456        6.25985524828512        1.43523414235184     
  8.030217304224137E-002   3.60073255389361        2.70617223176387     
   5.59753286461263        5.13610134086559        3.52856272198719     
   4.13463411312171        5.31307616491144        1.28230409764348     
   3.27337766988276        3.54206685374039        3.59753551956105     
   1.89529042141525        6.01891991326242        2.92106016732928     
   7.46741917820239        2.25466661525944        5.12344498100426     
   7.42068643550567        7.64309547802867        6.71940401314134     
   5.80306975604845        1.98372608682029        7.35352692121127     
   4.13638542128756        1.44330127917212        5.10608746932307     
   3.94232906184766        7.77329440677461        7.41627718297330     
   1.48732592390052        1.34012784346776        6.68853704033855     
  5.558917807439048E-002   5.23419181403616        5.17365673191527     
   8.10916351322731        3.86179175369925        7.62484719760969     
   5.63175791237801        5.37344865623975        6.83544694961505     
   3.43110305892397        5.94344872727596        5.17126720697662     
   3.33271485042482        3.43924712811003        6.80674336808341     
   1.85535097629171        5.99579385588236        7.37843985833937     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.772363952936     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.682024157357659E-002  0.941257623710936      -0.330231501540850     
 -0.730828878554313       0.332665622917589      -2.867340478937364E-002
   1.03991698558266      -0.134493541150915      -0.181103416941154     
  0.199127252563382       9.326909290110358E-002  0.212934211480758     
 -0.871600359465877      -0.412332401943079      -0.136619709769234     
 -8.658380820500231E-002  0.201729476041883      -9.937018229161726E-002
  6.597667874860867E-002 -0.116295047124612       0.397714815585282     
  0.696315283915604      -6.059830238312522E-002  0.391657929681882     
  0.369770961735370      -4.178129954924832E-002 -0.913197486262136     
 -0.287269793892882      -0.186206690877414      -0.764723906112136     
  8.740780008676426E-002  8.533115302196304E-002  0.488896902933889     
 -0.189537626765903      -0.255159322464817      -0.737017224419572     
  0.165557215472952      -3.436990939916795E-002  0.631333760426157     
  0.342256190076654        1.37121384894108      -0.864104834280614     
 -0.304682203210898       2.194644030659434E-002  0.429324798904709     
  0.583810344890234       0.112715652128202      -0.510449635888427     
 -4.185279667207126E-002 -0.316334016467589       3.529466303589354E-002
 -0.181832566380662      -9.434693784069809E-002  0.478968416028617     
 -0.162142144412488       0.434532958554580      -0.346286016128724     
  0.646760444919978      -0.459119560803158       0.683199580199193     
  6.907295577952796E-002  8.668509660982938E-002 -0.185549409247736     
  0.976309053337616      -0.216908041142238       0.494086035439131     
  0.588706592282081       -1.47883512929316       -1.04698665720415     
 -0.630150984344684        1.01508555158752       0.723965592544076     
  0.269951643585265       0.842075469639947       1.627372882402524E-002
 -0.680432921692778       0.229039748959213       0.639235536051877     
  0.221974162758911      -0.434482162992061      -0.530966592828145     
 -0.381279997931549      -0.289941873776801       2.304724058723132E-002
 -0.360277021398794      -0.386655979327504       0.622475365784204     
  0.176698950918717      -0.322030030921223       5.059811419476228E-002
 -0.199630967773803      -0.102902713997392       0.235252260172682     
 -0.442178866541037      -0.745996669903847       0.855367344359405     
  0.313869550359794      -0.258456506850792       0.122791837462263     
 -0.260040760289387      -0.737836280121670      -0.226052458502918     
 -0.137343358740839       0.260899644930961      -0.652339624132429     
 -0.379635757366634       0.523256153685258      -0.615276706051759     
 -0.199710218764822       4.831735524044978E-002 -0.171058676816749     
  0.324708802995002       0.287283948474848       0.406018506476741     
 -1.746505839265416E-002  0.410453067079901       3.533913757734316E-002
 -0.647205650416020      -0.219285470386898       0.360405953539857     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.08032881385889      -9.909062030131642E-002   2.10814262441277     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.3225545050337       -1.86910619097496       -7.28431152060958     
**************************************************
     Configuration num.    261
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.188135902492588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05651462508902       0.381310884868084       6.373396071807812E-002
  3.590460986282438E-002   8.22748150102646       5.890528128952399E-002
 -2.675634606825810E-002 -2.924498608292422E-002   7.69403148421497     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.43051868053579        8.08815468881611        1.74415122071687     
   1.48997439218638        7.84468802729468        1.88768154981390     
   5.54154093172937        3.88917661924361        1.90016006351896     
   4.98117030213096        7.52352882690239        5.68103472139554     
   1.38966618861832        3.78394393057232        1.82967267597582     
  0.935689385469533        7.33490267013676        5.67826041560333     
   4.86738768952270        3.43063142622558        5.64755291379070     
  0.937153610344530        3.22115831512549        5.62299829399845     
   7.27025174866328        1.75736061164978        3.75827767525207     
   3.25529678327131        1.45964595726444        3.68526196997209     
   7.23119840295937        5.88567583959920        3.76393140051777     
   3.28304285351081        5.57861056384717        3.67087084359986     
   7.16226403053727        1.71007192219129        7.61581237353694     
   3.27327020108687        1.48443445570101        7.52750387803647     
   7.20679899061505        5.81321886088239        7.57308470074972     
   3.30308949832343        5.74533267009098        7.57493592554828     
   7.55299406622398        1.31257184224630        1.90753284171794     
   6.87519757060465        7.69652219844440        4.13932964271369     
   5.38534954641421        1.96571944786015        3.47493353438437     
   2.91738645075972        1.67098042592375        1.83518800907388     
   3.62376697615834        7.78733944378893        3.34794782608704     
   1.07384712558492        1.10663977530721        4.07247896359095     
   6.73381201845820        6.10239654401361        1.79512203515432     
   7.58930513966394        3.93375321155509        3.55065776881015     
   5.07195317038810        5.34476305940627        3.98543488935204     
   3.61739042853513        5.16533065571658        1.72965066540117     
   2.83308612345562        3.40921319196690        3.96193766758604     
   1.30724700001513        5.86631166225726        3.35679022903282     
   6.88207567195172        2.10497828900970        5.67484738226756     
   6.73959204454130        7.67720964312504        7.26873189956738     
   5.34237391777748        2.05297767451777       0.317981831422984     
   3.54011967277209        1.07748384524350        5.62777137702106     
   3.61131528787529        7.73175180428788       0.135804330540806     
   1.02603393269691       0.991084658578470        7.19193195241357     
   7.63655567065079        5.57137775849899        5.68830206097075     
   7.68521064454333        3.85605647295948       0.187357506192484     
   5.14498433122609        5.18041889415479        7.17964039163798     
   2.92986185329970        6.05771235679598        5.61011471858040     
   2.82251062629724        3.29290951108965        7.13900577485159     
   1.29331959580084        5.88055318989513       0.167469895374270     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.703748810825     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.179119944689734       0.120676337382530        1.08462243270273     
  6.813581177252090E-002 -0.299626360043698      -0.540229058822698     
  0.197042330657481      -0.244603540805812      -0.398543313227220     
  0.649404643728027      -0.753178160082765       -1.00321375461748     
  0.366373048624489      -9.208652473036785E-002 -0.515646899318441     
 -8.085516152862342E-002  0.567372997421750       0.103840243001258     
  0.207408421297558       3.213814943092855E-002 -0.197340007911422     
  0.237666566565282      -0.507332673080738       0.261012798650897     
 -0.546008384209682      -0.345969834368715       0.666697725483149     
 -0.229897813695628       0.296145631146946       0.354037963619758     
  1.521586557800217E-002 -0.628278418875130       0.106083437918088     
  -1.38085102779965       0.551971785311364       9.037566159459015E-002
   1.41359983158200       9.933093644376888E-002 -0.355701340757381     
  -1.15719562039706      -0.381690475236840       0.258718459077462     
 -1.153701895733978E-002 -0.652592798885998       0.388407634815594     
  -1.03145021510623       -1.65855859537507      -0.107063670152230     
 -0.303889264107296       4.967246034637841E-002  -1.03100123539244     
  0.250783536625899       0.287534918863281      -0.285237311651286     
 -0.327111367753776       0.143377071673366      -0.344061775040712     
 -0.474113212113769       0.352458648514972       -1.08246630369568     
 -0.218650888610305       6.435955460081057E-002  0.202600147109997     
  3.294623588383703E-002 -0.450845092719507      -0.218026493567378     
  0.547837498269305      -0.374117538482626       4.517883429082198E-002
  4.070999288057928E-002  0.298043048951705      -0.837645597860464     
  0.875416988480361      -0.335904001335762       0.587739136949853     
  -1.03179128580293       0.323717878679444       0.168965047566024     
  0.289049957717068      -0.228694395219773       0.265890624402589     
  0.473849853014895       0.105338958782366      -0.234509099980061     
  0.171824700616802      -7.967806726102168E-002  0.386957492477661     
  0.466423459457130       0.242491584941334       0.354643561399386     
 -9.116227968122551E-002 -0.453831087874018      -0.493820721902133     
 -1.516399043106367E-002   1.13665075401784      -0.206175029407554     
  0.169904483296974        1.13398761293002       0.570566438840283     
 -0.508598802430133      -0.216332425046887       0.368074396164327     
  1.318668490452414E-002  0.316539229189528       3.201290786756059E-002
 -0.243771601561023       0.735038136255919       0.513553942444146     
 -0.320554621640737       0.728237576934026       0.244197059592157     
  0.385999313599932      -0.369149896318041       0.149777635046089     
  0.226722133062455       0.113639576643665       0.297858327852313     
  0.696510809489955       0.360570438252582       0.343429704103899     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.90876667455537       -22.2780559322249      -0.780959759532366     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.279258487976551      -0.950905620400472        1.12080131367101     
**************************************************
     Configuration num.    262
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.188135902492588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05877330128660       0.390637410297200       6.720840450449329E-002
  3.592091377706555E-002   8.22669542801757       5.319751499121565E-002
 -2.675693175075564E-002 -2.924562624045686E-002   7.69419990256184     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.43418744250429        8.09160780405773        1.73649738275212     
   1.49086503220249        7.83720528203816        1.88080673353093     
   5.54200411350407        3.90145280670875        1.89113932996116     
   4.98346028027148        7.52481946913613        5.68597387656614     
   1.38250177627926        3.78515553865949        1.83038194986075     
  0.929499963255277        7.33691532579273        5.66704056428600     
   4.86671682417525        3.42817048068417        5.65534060127158     
  0.934949208635914        3.22163281353627        5.62770834624877     
   7.28341478582016        1.77518329988130        3.76219359621015     
   3.23827731595765        1.47540373584176        3.68655150912388     
   7.21330683337742        5.89337071330987        3.77161013809319     
   3.28519027666299        5.58550747510974        3.66649571836861     
   7.16989463465666        1.70253821611453        7.62326545196434     
   3.26955474801686        1.48174307091405        7.52360192170855     
   7.20503297008496        5.81135261436860        7.56436723180728     
   3.30365241984775        5.75878499779206        7.57365438634448     
   7.54526348065214        1.33470573033883        1.90419795355194     
   6.89125751351164        7.74765514220398        4.12426111973507     
   5.38750194235576        1.94938635281889        3.47374411785116     
   2.93538724317665        1.70699041075049        1.82134005858011     
   3.60288440179372        7.79814606999830        3.34003602820815     
   1.09170262184192        1.12607005948194        4.06213813656309     
   6.75117031802169        6.09798875081792        1.77478003851274     
   7.59173397735304        3.93597522466161        3.53972535566448     
   5.08143730210040        5.34533809676964        3.99742117197638     
   3.60945050468280        5.15596029247685        1.73415292994611     
   2.80834422332622        3.41782421389962        3.98480629708003     
   1.30501439872644        5.85535156569212        3.35188634724662     
   6.89058416449029        2.08247542159901        5.65247827870279     
   6.75288219210313        7.67484835453304        7.26851166645038     
   5.31642176626552        2.07215503267856       0.333802793865222     
   3.53921894227711        1.09037213564396        5.62617760808175     
   3.59059321064700        7.72558040565596       0.137597776820735     
   1.01773635422215       0.964472574669396        7.19504179644375     
   7.64110631292369        5.60573178259003        5.70769915066311     
   7.70869914985577        3.86533686796255       0.223095369487717     
   5.13430122128061        5.15817887482908        7.20398852001211     
   2.93120182037621        6.05174741219016        5.61187948943528     
   2.81791828812727        3.27266730649065        7.12820653541325     
   1.30003180961898        5.89085024164715       0.177604755603739     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.705018147135     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.144740599968086       0.228550369533771        1.23922760738585     
  1.970992890107784E-002 -0.223902953879711      -0.521473451807458     
  0.220495322061869      -0.426536701863340      -0.299171457145590     
  0.609122376919174      -0.567052342239169       -1.13491843259078     
  0.459895222094937      -6.964683234106139E-002 -0.473450761049846     
  1.389651851276226E-003  0.560177794654604       9.573685251423851E-002
  0.143988027986525      -6.694495863764087E-002 -0.291360898895671     
  0.263388878356361      -0.470750123248242       0.213510725127619     
 -0.771436197703016      -0.474152259377212       0.394023108333604     
 -0.110058562953316       0.254208982730601       0.201688595906069     
  0.192115054095403      -0.429564912193741      -3.327488168502681E-002
  -1.41675244455417       0.477186200421862       0.162220713177562     
   1.08853376475976       0.242856700894070      -0.369384990814609     
  -1.15335446652283      -0.345958686283615       0.372131857442504     
  9.609421029780868E-002 -0.588781809206941       0.717894370816277     
  -1.17867555356738       -1.91934674167586       4.582470454644867E-002
 -0.174204753032904      -5.320234758385940E-002  -1.00014462685080     
  0.188258163242206      -0.227710731467192      -0.254064253697382     
 -0.330734205535844       0.285565618927646      -0.318690723905571     
 -0.574614327575614       0.168926551796019      -0.883567381176362     
 -0.124905757060840       7.671409097290602E-003  0.182614855679543     
 -3.829691270185891E-002 -0.485421388239793      -0.188136300156605     
  0.397473886741726      -0.231015162141283       0.226706533393659     
 -5.820609369610234E-002  0.385764068561434      -0.584892733773694     
  0.796766656859921      -0.204115468797883       0.526895606355055     
  -1.00395702835422       0.439652946608033       0.173795011637776     
  0.440569395841005      -0.254732654400465       0.225056114659464     
  0.470551911944754       0.188264144283612      -0.169760730670393     
  0.138459473161438       0.104185025909341       0.823527064611052     
  0.243313580399338       0.340114930823556       0.296510038899839     
  0.370591120103967      -0.643875572524873      -0.738392808035506     
  8.029728289655086E-002  0.922553293825260      -0.143536780665032     
  0.366011629140080        1.31064759351003       0.543844261882896     
 -0.451678151947375      -0.127999936623810       0.363879319497129     
 -2.155089283592486E-002  8.962471571231959E-002 -0.232393906948910     
 -0.394036879885952       0.650224518281957       0.139623059029405     
 -0.198548137277380       0.826425116594561       0.121177673279936     
  0.420217756037398      -0.297296095054215       7.592433613447044E-002
  0.157192895827366       0.264839701075654       0.252058115389810     
  0.715018682507685       0.342207855609350       0.243220108719711     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.87234923095085       -22.9299995856681      -0.980734428575381     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.812463960999726       4.466871090818305E-002  0.764150300463663     
**************************************************
     Configuration num.    263
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.188135902492588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06000791751194       0.400984345987230       7.157097566221897E-002
  3.593448029572289E-002   8.22421292962962       4.612944829278823E-002
 -2.675736855115352E-002 -2.924610366818789E-002   7.69432550850259     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.43751084366545        8.09449217479466        1.73033457558052     
   1.49146436577959        7.82762529795728        1.87117088439332     
   5.54236548757552        3.91305740470279        1.88177240495744     
   4.98589466829135        7.52497439009800        5.68822041556206     
   1.37549603788510        3.78654267072896        1.82978509993531     
  0.923245894217935        7.33956031010162        5.65567340654008     
   4.86560216278611        3.42476839028770        5.66307735237980     
  0.933617163815079        3.22117165669504        5.63240601820666     
   7.29217720538893        1.79067119884124        3.76792084555977     
   3.21867639897187        1.49189444378158        3.68941550900478     
   7.19544041785740        5.89843854962997        3.77763115028837     
   3.28032242061063        5.59417734845273        3.66270491787626     
   7.18040543801361        1.69545871311425        7.62912401904036     
   3.25862205244307        1.47692147619288        7.52163722093460     
   7.20376802556304        5.80527068711054        7.55852667142874     
   3.29669317764748        5.76349339549008        7.56977677819268     
   7.53546408600627        1.35592585358077        1.88806726511059     
   6.90702707378733        7.79306159008271        4.10647615797351     
   5.38223605555823        1.93993234445138        3.46757469969786     
   2.94292982646864        1.74564870850892        1.79196676709401     
   3.58193521905582        7.80687261080561        3.33231518169494     
   1.11130289743325        1.13894629563295        4.04639869468831     
   6.77380752699541        6.08987286133327        1.75708096312739     
   7.59580301307940        3.94686312486563        3.52184996035065     
   5.10144534533946        5.34308959051177        4.01402296013858     
   3.58538584720191        5.15299518129617        1.74130194197747     
   2.79023108394439        3.42254779557098        4.01072491991404     
   1.30952034333526        5.84721413192165        3.34483532195550     
   6.89980759937362        2.06450860771043        5.64164326950743     
   6.76831153868384        7.67885472296566        7.27194581304018     
   5.29875108195180        2.08203644698713       0.338435261913075     
   3.53922230864083        1.11947385330062        5.62062191760473     
   3.57519946275798        7.73674782595311       0.149911169254908     
  0.999463954665169       0.933310567800150        7.20393290410156     
   7.64562469677685        5.63843924541426        5.72472350216891     
   7.72596594735905        3.88484175681128       0.260948670800340     
   5.12025543063409        5.14609088441824        7.23035272140601     
   2.93669724823002        6.03980113463134        5.61496941505518     
   2.81649881702278        3.25653220249720        7.12062767179058     
   1.31451926315645        5.90321581171968       0.191886504718907     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.801299291350     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.136220201814747       0.335736391170337        1.29882211914756     
 -3.190970003142416E-002 -0.147376923378396      -0.527618688233531     
  0.155297159209229      -0.563104077938180      -0.247476121684470     
  0.554773018647080      -0.352114851770449       -1.14708610988972     
  0.572281693856210      -5.059257350066138E-002 -0.427414020079384     
  5.077881592633339E-002  0.510163970316392       0.101298836371127     
  7.010683880534294E-002 -0.128013682269398      -0.317494012994008     
  0.297925588903846      -0.424957483477773       0.180776137503787     
 -0.931257302070072      -0.588986572245707       3.973839918837790E-003
  1.064472894127869E-002  0.229508963017005      -9.704680055067778E-002
  0.357394888791574      -0.254747385922379      -0.166051839936272     
  -1.18035538046012       0.366303015279169       0.252943743231745     
  0.687849308988245       0.333640171985303      -0.352813682534089     
  -1.04860525177216      -0.238391884627392       0.432116196155591     
  0.147671543158547      -0.380543111945557        1.02331317602697     
  -1.23072953262073       -1.95625979625669       0.248909451259993     
 -8.348302359660491E-002 -9.964661395210786E-002 -0.719858104160846     
  0.121528634018375      -0.611804994958425      -0.188521192672544     
 -0.239897970361042       0.385550374904397      -0.249724116117463     
 -0.629176894738275      -6.023428753110984E-003 -0.442914992870636     
 -3.146506854052305E-002  8.705911680712936E-003  0.201414472514575     
 -0.198728270999994      -0.474542087792470      -0.127990090680454     
  0.216805060687974      -6.359122872731840E-002  0.418528432763729     
 -0.145360030461834       0.323673245852718      -0.289978591169433     
  0.470806862019667      -4.908820015763828E-002  0.389706474285739     
 -0.799021645033055       0.469039921441069       0.197242758090097     
  0.533812718130211      -0.259649298478898       0.146551133328336     
  0.403379500006664       0.253205540017850      -4.881560955631305E-002
  0.136876669076887       0.269025558193019        1.04821679708191     
  3.159836450301547E-002  0.326491246337168       0.192358449313280     
  0.696113648388732      -0.716470489611571      -0.870083404598752     
  0.188376013751992       0.570318598597878      -2.565205296723546E-002
  0.492178001825053        1.20537889404847       0.385477005985180     
 -0.249463093676399      -1.237821978440025E-002  0.271002822728055     
 -8.294762147505333E-003 -0.132636182271436      -0.515223164750549     
 -0.525112438038927       0.497112105774904      -0.272996135507947     
 -7.840305668347217E-002  0.868200336298523      -7.870471927383473E-003
  0.390490807915406      -0.170653645074542      -1.456983203405405E-002
  2.487255624123478E-002  0.420561471789854       0.190053985588124     
  0.674492971281254       0.306169319638258       8.122412372005927E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.96934114414226       -23.8200113446003      -0.799092984333783     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.20317122946471        1.01149463849614      -0.223779855251925     
**************************************************
     Configuration num.    264
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.188135902492588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06059027790360       0.411846774359508       7.476314939359768E-002
  3.595148611432448E-002   8.22067594536735       3.673040605094539E-002
 -2.675762509936313E-002 -2.924638407825566E-002   7.69439928128127     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.44116181439336        8.09730808866016        1.72288486704627     
   1.49161535545437        7.81663010903258        1.85819378859870     
   5.54238220856365        3.92461749648868        1.86966562646512     
   4.98908310442938        7.52426314265327        5.68599681669979     
   1.36846041102584        3.78738835155643        1.82722424151202     
  0.917425406767771        7.34211530645624        5.64245613013657     
   4.86443260031767        3.42187232805631        5.66853653534442     
  0.931809460870125        3.22070145684263        5.63674090103836     
   7.29574302155588        1.80463584586139        3.77224482148892     
   3.19759796516822        1.51038032664593        3.69114712928222     
   7.17797375364292        5.90237890364420        3.77997989081670     
   3.27024569548257        5.60359635271833        3.65697484365950     
   7.19127133656717        1.68924123621056        7.63247037877748     
   3.24179404542858        1.47058208491934        7.52200670360997     
   7.20285238754837        5.79834275002613        7.55502537179877     
   3.28255226271122        5.76010716345986        7.56327644964915     
   7.52439716401742        1.37882584969673        1.86083087421055     
   6.92478001755601        7.82640178406997        4.08444684352460     
   5.37210755712735        1.93879600971107        3.45705345820405     
   2.94332621445039        1.78552736953287        1.75515474734272     
   3.56301722977244        7.81331272756637        3.32515250381482     
   1.12869349820154        1.14511600303123        4.02654510382823     
   6.79784608982023        6.07799960230106        1.74603252276915     
   7.59685999589527        3.96465528661383        3.49838842485789     
   5.12517904233135        5.33986810150919        4.03470037061061     
   3.54984930488573        5.15583034044391        1.75038515094218     
   2.78093566776902        3.42336391813362        4.03680993032459     
   1.31950239623616        5.84094328989141        3.33437169647477     
   6.91144672025473        2.05193971229628        5.64524268447810     
   6.78381924658201        7.68981062654445        7.27521662014591     
   5.28867195857320        2.08268910489753       0.329475206070861     
   3.54388050350956        1.15715302821084        5.61261486659858     
   3.56455065599398        7.76391552559593       0.166977964746265     
  0.974990443757816       0.900000659710862        7.21711051466808     
   7.64869847291283        5.66637361408688        5.73114791616674     
   7.73424228858714        3.91080571699145       0.290944161799253     
   5.10591902667687        5.14598265139791        7.25504390984961     
   2.94793760998367        6.02759707752802        5.61621790369564     
   2.81325909351432        3.24578738672226        7.11422599368048     
   1.33917896481351        5.92126418861591       0.206324662610212     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.920678498660     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.122959515750382       0.439990687133726        1.29012965481939     
 -7.195060008958316E-002 -5.488510190734913E-002 -0.521302305841537     
  2.682444158923888E-002 -0.689257893842555      -0.214484034778172     
  0.480747515856724      -0.148342906487812       -1.08542110062568     
  0.685876482670688      -3.697866637670815E-002 -0.374819132211822     
  8.635964445451348E-002  0.443893947113511       0.106590647745021     
 -1.151066899907995E-004 -0.168167702424865      -0.285608564772536     
  0.339359044077530      -0.382335122216286       0.141057131517459     
  -1.02667272262082      -0.667017629289794      -0.343080416180281     
  0.176864987506820       0.143204442818477      -0.352996954304131     
  0.519574891715702      -0.153869478246906      -0.288542164442743     
 -0.832728589436689       0.255694300319227       0.373445833800531     
  0.215282975294975       0.393086617232831      -0.360943489759625     
 -0.861562480309087      -2.493240722377835E-002  0.381948725000306     
  0.148948757975519      -9.760882554840548E-002   1.18175760983640     
  -1.13638308014559       -1.77183259138054       0.456269995565018     
 -1.908453243520742E-002 -0.130899176049330      -0.260800924957518     
  3.897854543456731E-002 -0.838808116006622      -0.115009976124763     
 -0.103351484112386       0.436146280101543      -0.155406067637708     
 -0.669511490545177      -0.153330400800125       8.561603062056772E-002
  5.166534057995571E-002  5.574949793314369E-002  0.214350151449949     
 -0.393111102245732      -0.421530197441375      -5.255633749786904E-002
  4.695741202762468E-002  0.132517592662246       0.558943776409390     
 -0.199842591414087       0.180947932303784      -4.970162258313504E-003
  7.008783437799143E-002  9.873950142075605E-002  0.193500987536769     
 -0.466344062913867       0.431366348650224       0.174223414737454     
  0.544509227183067      -0.221200397855946       3.326682471634763E-002
  0.287424223151967       0.294487323805015       9.462596289398990E-002
  0.143812603800137       0.393690137280046       0.996542021325511     
 -0.135769011110699       0.174636467486227       9.680304640046829E-002
  0.894184829146070      -0.668119022994345      -0.865734485212937     
  0.263272538760140       0.179588487218284       9.445743265441968E-002
  0.560534263926948       0.793622820488014       0.173653390996092     
  9.821856108400409E-002  9.023944576966948E-002  0.122254992802499     
  2.993383221471869E-002 -0.297832179830980      -0.673872945781512     
 -0.599935315887404       0.342116018905046      -0.640443257321536     
  6.768950692260597E-004  0.862843011599613      -0.111888784197628     
  0.293791324280570      -3.369127203403128E-002 -7.933343696492239E-002
 -0.121847286279964       0.584124803634724       0.134856490397957     
  0.521203206900922       0.226545627566319      -0.111955593963116     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.49760480906205       -24.0729394345724       7.470344918385233E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.25447209632699        2.03854717080327       -1.43370052499577     
**************************************************
     Configuration num.    265
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.188135902492588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06093479594063       0.422685962184850       7.837772326377497E-002
  3.597057899498165E-002   8.21761801010521       2.733580514630462E-002
 -2.676190485109566E-002 -2.925106189485810E-002   7.69562996294797     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.44525682390975        8.10238564071381        1.71767173692619     
   1.49101442470362        7.80547098189228        1.84460286371293     
   5.54222258340279        3.93551814140761        1.85763075748355     
   4.99350775029907        7.52417182284166        5.68355130514634     
   1.36291455819864        3.78873473511895        1.82538464468647     
  0.913210315269598        7.34569793736735        5.63015193748680     
   4.86366796237946        3.41947815292172        5.67375531487729     
  0.929279337486025        3.22069602929655        5.64251617585270     
   7.29444905909258        1.81511001000017        3.77555570074798     
   3.17589537947200        1.52941321016507        3.69447113453284     
   7.16315901414912        5.90701695603390        3.78191293176977     
   3.25554806175852        5.61356512247417        3.65343255946265     
   7.20179516203028        1.68483461919368        7.63452771004692     
   3.22074111692333        1.46508574221373        7.52714194675966     
   7.20209717260396        5.79204711647760        7.55689824266928     
   3.26438638142022        5.74819544361253        7.56036500405567     
   7.51272630056329        1.40135065337206        1.83295045326128     
   6.94392301650495        7.84548330568458        4.06152228928776     
   5.35992730079330        1.94330767322214        3.44441500634033     
   2.93487697526741        1.82323180299763        1.72047746283259     
   3.54542666587160        7.81978756175872        3.32174990506643     
   1.13927543068354        1.14578516871371        4.00629979755628     
   6.81948201850049        6.06731069231078        1.74460056472628     
   7.59252048840507        3.98598041543417        3.47455346307686     
   5.14869111410075        5.34057374129620        4.05925134995068     
   3.50705403900966        5.16651411350632        1.75988182154890     
   2.78358075908251        3.41931406549793        4.06230180604725     
   1.33343129394978        5.83948438324145        3.32441371739844     
   6.92478229411808        2.04704175281110        5.66208187233122     
   6.79783897956031        7.70648058881185        7.28286885061763     
   5.29027967659525        2.07510362451832       0.306334535101561     
   3.55363333708679        1.19515311905677        5.60600317850996     
   3.55965459371048        7.80348770075322       0.185593973025727     
  0.952342670075357       0.866307982892437        7.23272943647349     
   7.65122519863363        5.69098928841104        5.73077563415022     
   7.73310067799430        3.94231714739208       0.313154723519677     
   5.09461355574356        5.15873842871861        7.28009250952883     
   2.96557042048318        6.01590470664971        5.61616306705577     
   2.80639441930505        3.24293933854008        7.11027346114122     
   1.37383740025833        5.94318283145753       0.218957493243659     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.001026488222     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.592899097280586E-002  0.516669991746455        1.23240894239910     
 -8.988468680308249E-002  6.891682670650254E-002 -0.481712387687506     
 -0.129347933296992      -0.787413383319992      -0.183019147243012     
  0.396545851496583       5.226966605668118E-004 -0.976485127935254     
  0.750454340143391      -3.539503941084067E-002 -0.329548651690443     
  0.122715732071116       0.362065821427371       0.106212219345713     
 -4.892046259584260E-002 -0.166934891235095      -0.214983180371478     
  0.368521379037728      -0.344182556175084       8.574808773478183E-002
  -1.06048238562992      -0.671780822927306      -0.553051670512164     
  0.380722637095476      -3.394966899793306E-002 -0.529730856785218     
  0.653065938093528      -0.117591163575461      -0.394137762011804     
 -0.418029413155075       0.181033937536979       0.497481529123190     
 -0.285493564026260       0.418055961601234      -0.394063825735336     
 -0.641829932081413       0.273338824149752       0.197263826612045     
  9.259906913552575E-002  0.250645494322935        1.17925874287377     
 -0.865301623693520       -1.44539543203479       0.566246526788052     
  3.721876495949254E-002 -0.157794461426188       0.231281972105250     
 -5.716317314849266E-002 -0.912626543505180      -2.389118285693839E-002
  3.232178648924971E-002  0.449652578785146      -5.436477618051806E-002
 -0.677272353629639      -0.244137001473781       0.586780929261914     
  0.124827559876218       0.123208332243499       0.215175808377753     
 -0.545624954144096      -0.334105072383066       4.183334857964559E-002
 -8.158608704873523E-002  0.317677761776420       0.621371669895346     
 -0.206792441282874       2.245410554421162E-002  0.249057127890168     
 -0.305419295145486       0.202946102796684      -2.241592506582930E-002
 -4.664994335853156E-002  0.320044853823118       0.138237725815228     
  0.453094652445889      -0.110590583451216      -8.730007439147403E-002
  0.108046504861242       0.290438158819549       0.243429332429674     
  0.163098100538047       0.470463860736361       0.717214088669089     
 -0.239214718049528      -7.358727935937229E-002  5.821057435296801E-003
  0.921394478707658      -0.508729086664152      -0.726523598258594     
  0.277754792445511      -0.172254841033816       0.201293379680404     
  0.584850003177816       0.175959887885567      -2.470886879797812E-002
  0.522962354857257       0.186553469459946      -4.937461568357380E-002
  7.688092407347633E-002 -0.412774324297777      -0.669642373311931     
 -0.586270436217630       0.160945110737014      -0.922013427461814     
  4.844701809466658E-002  0.792082210723909      -0.190179417733724     
  0.135878417298885       0.103256349669390      -7.684394636073721E-002
 -0.243924650747316       0.721799908450762       9.840871723866849E-002
  0.192019532256724       0.111294355350312      -0.306171145245271     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.32928090362765       -23.2525972505899        1.18034498817298     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.525567305785531        2.72046797080235       -2.87197309876485     
**************************************************
     Configuration num.    266
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.219385298399603E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99853125160885       0.134331672287167      -2.230792367398036E-002
  3.469545723224161E-002   7.94313859269034       4.770540920491535E-002
 -2.729864074826244E-002 -2.983772024440817E-002   7.84997326820094     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.01435811603340        7.42454893428055        1.96822501155249     
   1.15563620332202        7.32334068539753        2.01934310143559     
   5.06339315471206        3.45698054074892        1.94614023470862     
   4.66390611176291        7.15477867840617        5.88405269779069     
  0.989582585959295        3.49276239175299        2.03957443478834     
  0.639825113227310        7.12582500900207        5.83712642048001     
   4.83001503243138        3.18092556842442        5.89833121086586     
  0.825516468393716        3.05730178573964        5.89934345561513     
   6.96461549256484        1.47278874409920        3.84031145209212     
   2.92653011175792        1.35585438185163        3.91649332411459     
   6.88072204165302        5.39527622869133        3.87904670380565     
   2.92030462307025        5.31834395380582        3.94459359910951     
   6.95303251031165        1.30029166459027        7.75126019612002     
   2.91086260980608        1.32000779562370        7.74874381308503     
   6.95432436142550        5.34479613894573        7.82562802779055     
   2.86834875804251        5.37077665995451        7.81248097118900     
   7.10838075390166       0.889211725946902        1.87724224219233     
   6.75858820430314        7.23130728020781        4.24325650930617     
   5.07500844348861        1.58340280909642        3.49498041207362     
   2.48535914081213        1.56716537111011        1.93960333589443     
   3.22931890109090        7.38179702675081        3.64457108114421     
  0.877254426538176        1.05432510116240        4.13485638423658     
   6.59484571301993        5.53215706637309        1.93563097886624     
   7.05042461884853        3.50931416778414        3.50783019047415     
   4.86783092289496        5.20792150563266        4.25376820842634     
   3.23837597162087        4.96678066904951        1.93427936975862     
   2.73514544926933        3.33070514676744        4.14555290384530     
   1.02885041867518        5.60102200375669        3.64079027849660     
   6.72276300054122        1.77272214066359        5.88604397971979     
   6.78073040684141        7.22826477157155        7.53627493398858     
   4.95953390198162        1.67376617228680       3.361208211773835E-002
   3.27697228163400        1.08625675320568        5.71878021222040     
   3.30763418403130        7.32569852205489       8.028829739946472E-002
  0.829121561006038        1.05675233927631        7.47271418698715     
   7.45533450387480        4.91050289972461        5.77253475054025     
   7.14896611352120        3.39638480670694       0.331358512932100     
   4.76332229377968        4.97885072298599        7.56991403560340     
   2.54874800279885        5.66958375172724        5.84069706029190     
   2.60130481489305        3.28444757007515        7.41078542942746     
   1.06002793270815        5.59625584482864       0.440705128936560     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.314299449943     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.659685168948706       0.235836467710226       1.068065418098323E-002
 -0.399125154497053        1.16006811144946      -6.025902674530177E-002
  0.140622531503184      -4.370326560687311E-002 -0.675602931010851     
  0.924987156861027      -0.380136536963676      -0.260381217671191     
  0.447228817456909      -0.122330951641642      -0.603460566533545     
  0.335747755572123      -0.108465847048443       2.284102827415070E-002
 -0.456825520653770       0.509052550146073       7.383870909326726E-003
  0.776332380936610      -0.394365652111496      -0.238374178393281     
 -0.313023673291024      -0.965153551498064      -0.361123166600858     
 -0.170293114713690       0.405880477411900       -1.73386834879956     
  0.451786996488499      -0.667614081203351       0.352057881409539     
  0.344235241595313       2.804699891674972E-003 -0.229111194198928     
 -0.908580281023490       0.739429614513122       0.868215866215456     
 -0.384780613832398       0.497851215124616       0.284890220186759     
 -0.182045858260749       -1.04872666171441      -4.291727292613363E-002
  0.605516129948259       -1.79592724032770       0.163150679617386     
  0.146695757007495       0.153757694102057      -0.250159670593401     
 -0.442392668035957       0.502302452337211       0.284903695767745     
 -0.582824827356429      -6.972689634913250E-003  0.266086589917081     
  0.408133361574105      -5.032380418905285E-002  0.183242246851743     
  0.144767033743634      -0.126047440362805      -0.324579978831579     
 -0.498932087980392       0.226562624986266       0.298907595774096     
 -0.426786349352352       0.777924149442686       0.100033517208520     
  0.498090062849503      -0.447599631444183       2.754694071392400E-002
 -0.509152263930376      -0.327144430936108       0.186961865932114     
 -0.347256412515331       0.522794664340556       0.123281277806652     
 -0.171955541828171      -0.849875869359015       0.219221609003631     
 -8.867288576098510E-003 -0.422527072350988      -0.445623438779602     
  7.086506543939340E-002 -0.332346880182966      -0.744522542333524     
 -0.674003270845113      -7.132819479486707E-002 -0.660318111013271     
  0.345685920318517      -0.337511721540862       0.861998918414414     
 -5.333536754559037E-003  0.379177400826848       0.726345566354175     
 -7.072053284646203E-002  0.705806715057639        1.05421482585743     
  0.570360474690935      -0.510997815156663      -3.264403211890535E-002
  -1.31749534262393        1.62384709988443       0.729111540267614     
  0.355950787464877       0.532228344833236       1.214082961206399E-004
  0.406215185547192       0.436104009862928      -0.609087245234753     
  0.317305084354198       0.218527065573565       0.464049171317119     
  0.213006095435203      -0.289368109288511       0.524966644334699     
 -0.259793624349584      -0.335296690569623      -0.496262192717900     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.17710952846685        17.2449440301592        3.50511863957643     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.59670134181175       -1.79383960245849        2.41216924850928     
**************************************************
     Configuration num.    267
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.219385298399603E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99747294367980       0.140655042142320      -2.986457834231801E-002
  3.469291086371806E-002   7.94406270329775       4.961304603466115E-002
 -2.729587223629597E-002 -2.983469423007019E-002   7.84917715734943     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.01015958155450        7.43177182261791        1.96282895656982     
   1.16643528207297        7.31561516531880        2.03407044904203     
   5.06113182711560        3.46151895382414        1.94703476190523     
   4.66242270011147        7.15476894858161        5.87732177644423     
  0.986516265634095        3.49047343735795        2.03540301534219     
  0.646120858664817        7.12512855540450        5.84230793062763     
   4.82615299970095        3.17845123861379        5.89859465483662     
  0.832490438664636        3.06213597854538        5.90593993018400     
   6.97990123805292        1.46889547730677        3.82094069287957     
   2.90883199746287        1.37734307918997        3.91175714667442     
   6.88606435526105        5.41323805973965        3.86517958773354     
   2.90364525223027        5.30574885758549        3.94085911743196     
   6.93517399081548        1.30404596921453        7.72648377780071     
   2.90132901810073        1.33221631290480        7.74108157114223     
   6.95211822523370        5.33750735726924        7.81334186277999     
   2.86903801487786        5.37202269142797        7.80717618324536     
   7.10785684084977       0.891706244375102        1.88095380436402     
   6.75229239873388        7.24640119678523        4.24090532542646     
   5.07716527613764        1.59794186325251        3.49079639610467     
   2.48644874665285        1.56222561310222        1.91271625826545     
   3.22964198917728        7.41373989258242        3.65189202492101     
  0.858222051646930        1.05257143244092        4.12875857244865     
   6.59267286247046        5.56422851267732        1.94813520214367     
   7.04339459603353        3.52950953521790        3.51333763464088     
   4.86446129876627        5.18216643670448        4.27503338726117     
   3.22851451465262        4.96287377347014        1.91852434203240     
   2.72203371375655        3.31921827274865        4.16195951622410     
   1.00794102718867        5.60419615507145        3.64328269702759     
   6.74950805155187        1.75635695080940        5.88800237424730     
   6.76986453611153        7.21597235994871        7.53035621714699     
   4.94925418282225        1.65787993586000       9.131388664662411E-003
   3.24749269601851        1.08266176670819        5.69400401373951     
   3.31032984881125        7.34442319760822       8.778796397283718E-002
  0.842032719556574        1.06998238346725        7.47690748376199     
   7.46915902468838        4.92049685435298        5.74710429076343     
   7.13486230054393        3.39826406873583       0.324597862945466     
   4.75118292831355        5.01601459020016        7.57916294364079     
   2.53447769450818        5.67711705757975        5.83180729159605     
   2.61429117028729        3.30308978819202        7.40330835076014     
   1.06635877545277        5.57578176783995       0.423229192583352     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.262021585309     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.640664834874561       0.313762889016644       3.026877765659610E-002
 -0.467736545950740        1.20765828598773      -0.303616305530218     
  0.192192398674975      -3.679058165570738E-002 -0.582797464437859     
  0.830184152110504      -0.318930142471163      -0.284489082321128     
  0.367293945819294      -0.164342070823880      -0.595998003300375     
  0.224522987757479      -2.796039272179802E-002  7.870352985048923E-002
 -0.356768265489260       0.508075176281985      -0.104220525422588     
  0.675621882254750      -0.433279945139304      -0.317232394756048     
 -0.757585697068708      -0.789845784481004      -0.261980557978152     
 -3.691066851474577E-003  0.106192192149513       -1.88999247935974     
  0.329117077585186      -0.751078163909898       0.556214596935307     
  0.559145426836385       0.222803107793784      -0.128914940392542     
 -0.501784683851690       0.495784061484083        1.18486879494016     
 -0.342643351799334       0.339981549741427       0.227519385638105     
 -0.220090600997693      -0.818208489736897       4.274720691949548E-002
  0.566337120622516       -1.58694790052333       0.121766441169301     
  0.157926052963633       0.167559410695381      -0.514170388204203     
 -0.471480348490940       0.436381736895058       0.317667049204766     
 -0.480023132490958       4.808855304661489E-002  0.270096431043234     
  0.350366883016951       0.117135425470207       0.401382784282726     
  0.118174374550975      -0.333284735597171      -0.453768017320248     
 -0.197126082758985       0.212008626950661       0.215302029227062     
 -0.411737958190807       0.592573689423678      -0.157439247763004     
  0.581491211188598      -0.626733601110796      -0.141001329864651     
 -0.560624986564094      -0.209720010172170       7.759960220192513E-002
 -0.369469600575470       0.504663231406067       0.268311320703109     
 -0.222542490207616      -0.817037433397504       9.781551873177434E-002
  0.169659677360759      -0.450026917417879      -0.508968077537259     
 -0.170573341547824      -0.155932175114242      -0.941692759618102     
 -0.565674221030913       8.805509022413795E-002 -0.663038166692983     
  0.366464018361150      -0.224656733182167       0.849595322808799     
  0.105291335765349       0.400729364810443        1.15659977964662     
 -0.197136919405830       0.539057391694016       0.955970663583863     
  0.327809157207316      -0.536559760470804      -2.377518978361670E-002
  -1.39289290671369        1.63523601981885       0.881687375518065     
  0.307714674792021       0.574434004050242       3.312661539410763E-002
  0.625532934625777       0.226558844811212      -0.734439721197004     
  0.404995588950708       0.187677497578642       0.642447041188373     
  0.268572412586283      -0.444469443757730       0.519536493914724     
 -0.440784253100963      -0.195301395850750      -0.318680275787800     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.90559229519760        16.7914709195118        4.57956246554255     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.44502207194861       -3.53349976283839        3.07337050720822     
**************************************************
     Configuration num.    268
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.219385298399603E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03374949118573       0.255633416526369       0.171947192143658     
  3.549248833756468E-002   8.06142854003516      -3.258796963680728E-002
 -2.724868243623782E-002 -2.978311524967617E-002   7.83560729966758     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.08170988011539        7.71355106866958        2.04908793788181     
   1.14559763215144        7.47550732421650        1.90231993090471     
   5.21089743957116        3.52185054621308        1.99399534365502     
   4.77262302967802        7.06811814409021        5.99962968159440     
   1.16361973131268        3.47304326261521        1.94669908284648     
  0.714464107212048        7.04893723505748        5.77506752350613     
   4.53758106974838        3.18130326838553        5.81446642275511     
  0.707514428386898        3.05426144635746        5.82131509544636     
   6.95320349361750        1.49509636116065        3.96516513826486     
   2.85368103990322        1.26691595164725        3.82577058807355     
   6.95243664547812        5.51214268606730        3.94341008527734     
   2.97446191844043        5.44375554995249        3.81386025597801     
   6.90603849002737        1.51350743436328        7.87778306272287     
   2.92116185352968        1.25615262422266        7.71032740037561     
   6.94010831450918        5.40907359269818        7.94015950289728     
   2.98385214475659        5.33193768384823       4.551731069826802E-002
   7.19652143330158        1.14150485966972        2.03791415087506     
   6.57251598402322        7.30382541850410        4.35080355684814     
   4.95521219099386        1.74669008549031        3.71809531108562     
   2.52257648334699        1.46345425647088        1.85023523138735     
   3.22434196853883        7.38246507462479        3.68169707251738     
  0.819255145714678       0.977802958176629        4.07818629263454     
   6.53926040733567        5.86984813297582        2.00461941197389     
   7.30265017739114        3.59256341756931        3.41479528056770     
   4.82927733659431        5.02330961326409        4.17916991449819     
   3.19251511980632        4.87348760686156        1.98456082161517     
   2.47565954413748        3.23392362046283        4.18094577157432     
   1.02848196675676        5.62960015090889        3.59244809154903     
   6.63258250789075        1.91696352671255        5.76050887640568     
   6.68219220023744        7.30610736099156        7.61400928549215     
   5.03859972148990        1.82690447440745       0.238093826753468     
   3.30403384015922       0.749404970605431        5.88763156431371     
   3.32916005981995        7.47089609613942       0.339241840355326     
  0.729297375268630       0.938697562038998        7.29459356356587     
   7.26021572152680        5.16401119817067        5.96315450916457     
   7.27719765551465        3.53819516352586       0.363012668175000     
   4.84771340269330        5.04113341674223        7.44605335340571     
   2.61227913028386        5.62468791535827        5.86797642444804     
   2.54893518453004        3.17293091713806        7.36828869105992     
   1.07594867889127        5.56408472448382       0.423333198472557     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.612020803812     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.532520575304597       0.106635482053115      -0.392017183642053     
 -0.482796606129525       1.045599450305759E-002 -0.356224173726925     
  0.314263267934346       0.243114946865737       2.596979149765064E-002
  0.703618432350982      -0.340670012251788      -0.323981798712576     
 -0.309340220159388      -0.144663493378799      -0.421221027994205     
 -0.212292858508017       0.403625821113983       8.293149146144121E-002
  0.508517836364849       0.128193652671900      -1.478257301732219E-003
 -9.000015642889087E-002 -0.103377119239188      -0.300633343778518     
 -0.410238363989086      -3.485127055426024E-002 -0.254406222461361     
  0.248759152557040       0.434435734681795        1.19593670650871     
 -0.127640331455596      -0.912394304218919      -0.104916652982547     
 -0.553545013997121       -1.30020457884439        1.27945503306654     
  7.664126115457454E-002 -0.645635657141773      -0.604419088084383     
 -0.443363420744000      -0.262394930750111       0.860271412202088     
 -2.944582699423953E-004  0.571674870038548      -0.391935188584091     
 -0.404357163995078      -6.045034257607215E-002 -0.572814037679582     
 -0.391849572631923      -0.440991204100462       9.124401374220857E-002
  0.271627272611725       0.636647936336474      -0.221277244708209     
  0.113470553291960      -0.177362898448978      -0.938556197764886     
  0.231817397152800       0.172958840927534      -0.422390458882964     
  0.107169205702701       0.619961022086279       -1.04346608773734     
 -0.141240064686305      -0.621401035279450       0.349202853246454     
 -2.169608522761821E-002 -0.572193765603265       8.130050200846178E-002
 -0.617523137355669       0.699144098407354       0.902411438180507     
 -0.108912598086356       8.574926552801053E-002  0.122583258617637     
  0.458778514784287       0.262972122696323      -0.599695067322749     
  0.561318684118712      -0.706273887099470      -7.642719776454791E-002
  8.333705520543898E-002  0.371032349659456      -0.368251460224085     
  0.147952613765873       5.347264359798502E-002   1.14751383828294     
 -0.175155570517067       0.423169008876224      -0.274204865929188     
 -7.238840885285840E-003 -0.374406479322768       0.417232018816007     
 -0.681699414621024        1.65585247535685       6.666182934913198E-002
 -1.802013688753477E-002 -0.225487074790490       9.574700034233584E-002
  0.145756681724017      -0.203826969730413       0.337018246294514     
  0.330145552894187       0.289307740358705      -0.162083794062509     
  0.124744485233870       0.486016310705097       0.396853303667191     
 -0.531142131501058      -0.166424553102402       0.613787530133902     
  0.284851358467602       0.116960199371248       8.579232972387666E-003
  0.310949107113633      -0.517968327569368       0.249556569222130     
  0.170197528867073       7.002496899495854E-002 -0.477469607614991     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.91654003010537       -9.23120414989524       -11.9683031738601     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.77904348215624        3.08773595878942       -8.75320555075348     
**************************************************
     Configuration num.    269
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.219385298399603E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10213730826423       0.387477698577249      -7.580835807457817E-003
  3.596774479126441E-002   8.09373896152025      -0.128937795421997     
 -2.678622481319127E-002 -2.927764388474017E-002   7.70262338979347     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.24968717850424        7.88528789177638        1.50857758412798     
   1.35232030976998        7.58487531284050        1.74390054491947     
   5.10962293498795        3.68820927819399        1.73544650839705     
   4.81407531482777        7.32749405801531        5.54466442075546     
   1.07443519283576        3.59149248907078        1.63006345339382     
  0.573604351479947        7.08596699255375        5.62840101440558     
   4.73526771848998        3.34047614469779        5.58985863087688     
  0.807004856483385        2.92494627216695        5.47166726678532     
   7.01981393022566        1.49649627696924        3.66273444440399     
   3.10272794456929        1.37286843875784        3.73134509328269     
   6.99004888451259        5.57609597027163        3.61591882538895     
   2.95000897634926        5.44582837407991        3.58616049235488     
   7.02453411674285        1.62649331776557        7.54516876431210     
   3.00869962267524        1.32741253707293        7.58616630469658     
   6.92451599445257        5.51585876899396        7.42221322171164     
   2.94911317920124        5.43401842260478        7.44016648570813     
   7.36142053213621        1.12131405524758        1.74289086678159     
   6.66239341611073        7.42857318190000        3.87912168166613     
   5.15011366004328        1.72675885410860        3.25107614381619     
   2.71333961554093        1.62161269683977        1.79128563934272     
   3.29377282414698        7.61620768741229        3.28136766561581     
  0.749097244718206       0.851715583349871        4.09188590575262     
   6.57049485047375        5.83144962132542        1.59127144223335     
   7.44899518079808        3.75172275458784        3.37233316203088     
   4.87944630439910        5.16495609484809        3.92053057346000     
   3.21076766909389        5.07156966367982        1.69896626567750     
   2.57344695166513        3.21537420870183        4.02148826896040     
   1.00863709594595        5.72025178479392        3.26692972984246     
   6.71670272283063        1.98157411645334        5.57407995116044     
   6.65438356906986        7.44653877638122        6.89739466815257     
   5.17718682210120        1.82581145867801       0.158513728609721     
   3.43177044570507        1.10915869115716        5.72613059960190     
   3.29505444435509        7.55245348146189       0.148765907990437     
  0.810437542079218       0.904524073348675        7.29857959816497     
   7.47295304602672        5.30281176238185        5.52990902236389     
   7.44872717017069        3.67235384332002       6.984370717826288E-002
   4.86881886461077        5.19904186436072        7.11776900292083     
   2.67854336559272        5.82413563976806        5.58718293232530     
   2.71764142129103        3.21274240955419        7.31544764865728     
   1.15573379113381        5.70583561752787       5.290002400408160E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.888039648766     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.192031049846642E-002 -0.678311356725786        1.16084265890402     
 -0.512014847219898      -0.224642509508693      -0.288352854418558     
  0.388483534427488       0.179239484800669      -6.665105317672303E-002
 -0.223863220339523      -0.891593343319458       -1.05150652826385     
  0.572013823172661       7.486457593088679E-002  0.432228496560943     
  0.715908938137209       3.741774095096844E-002 -0.742368592442006     
 -2.377611089405892E-003 -1.386027157621125E-002  0.163091379754192     
 -0.576855995427564       0.261518174934290       0.932588729720465     
 -2.026801769975969E-002  5.660646312721051E-002  0.135921650603678     
 -0.755126774890107      -0.129434623943580      -0.401570036211284     
  0.288773350265865       0.367303309902506      -0.245645479641965     
 -0.309202558659993       0.255304257138769       0.834666984807836     
  0.754284354075995      -0.426542072311649      -0.129424890917185     
 -0.678802556499944       0.462782097853484       0.300007227667786     
  0.659806330325540       0.177502461933787      -0.425885893913397     
  0.228024411846796      -0.205397682231247       0.269497031597085     
 -0.369355826694565       0.144730375889640       0.114743830320222     
 -0.290282842644411       0.375605183324498       0.171902847452044     
 -0.146643732704682       0.566579130826266       0.299280393101195     
 -0.312118972841971       0.384836722969168       0.287795206232744     
  0.655104601615436      -0.371726234419107       5.404902395236603E-002
  0.473666549369991       8.106215780732406E-002 -0.171284264407840     
  1.036088865959662E-002 -0.263272713215817       0.313578876678260     
 -0.243426836868323      -0.573814134610316      -0.644035661517405     
 -0.283254101246996      -0.414823040369295       2.093688027314623E-002
 -4.069857665578101E-002 -0.136240057202605       0.139032012318748     
  0.942016817830006       0.224096886196062      -0.233465762067971     
  0.636945200416561      -0.368276955104303       4.340185653002195E-002
 -0.106156400061712      -0.149422887231114      -5.893478180478686E-002
  1.464450122864826E-002  3.656813971317474E-004   1.50034810056793     
 -0.138038950941988       7.205809471981177E-002  4.093311354842225E-002
 -0.222363641598151       0.575981373162200       -1.09479011153547     
  0.588870395969773       0.345500559002283      -0.452417796560373     
  1.504700801971498E-003  0.152622399907355      -0.351939406265671     
 -0.268500669622698      -0.222095408991024       0.348955018797793     
 -0.564833648248291       0.618709958124045       4.068088441188745E-002
 -0.136866175458707      -0.384936745792003      -1.670309105679046E-003
  0.250311693914429      -0.103443911768571       -1.03111522651974     
 -0.117321954190831       0.214771818999345      -0.553719877704157     
 -0.954493479193465      -7.799703530757097E-002  0.393529445692536     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.4407724189592        7.07883675647916        10.8634887478708     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.94198588382400        16.6898802533564        2.13025114946867     
**************************************************
     Configuration num.    270
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.219385298399603E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09770568585206       0.391866374708737      -4.188342081397737E-003
  3.597251675105766E-002   8.08604166353326      -0.140077667541699     
 -2.678955462924920E-002 -2.928128341100769E-002   7.70358090878817     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.24788286093027        7.88854406767525        1.49799683891664     
   1.34640176119260        7.57359349733691        1.73562935603174     
   5.11260040195579        3.68343578162780        1.72474947764156     
   4.81270855890865        7.31885401445847        5.54148374870358     
   1.06690349997588        3.57555748282969        1.62755557585816     
  0.567714044567027        7.09192992531138        5.60058540787677     
   4.73504805517839        3.33734862957981        5.58117249969259     
  0.794292966880265        2.93660724127980        5.46769258898481     
   7.02623251780329        1.48047734291662        3.66877711794064     
   3.10774955995446        1.36136645531560        3.72420082816307     
   6.99965961015366        5.57439826030641        3.61925494050095     
   2.95764180064988        5.44180630447789        3.58069588948896     
   7.03264690105082        1.62255327291765        7.54166737409911     
   3.00238944486195        1.31950637565148        7.57916803494428     
   6.91567106065981        5.52742522779101        7.42927494003823     
   2.94904210384127        5.42076062749092        7.42685484918823     
   7.35878358375464        1.13764443369429        1.73466706151234     
   6.65348000885581        7.42680614825774        3.85223715288699     
   5.14708853332440        1.75102267770505        3.27470540052073     
   2.69381330288892        1.62120923149127        1.79925462205370     
   3.28921908581617        7.61175182830077        3.28537213095989     
  0.762409395373050       0.839155205179829        4.10023812060689     
   6.60089182644452        5.81552848815564        1.58317601316623     
   7.45914068737859        3.74680761677554        3.36900211460205     
   4.88180802388875        5.19271615459383        3.89832949091538     
   3.21545427252093        5.06974572485303        1.68303911311145     
   2.58404753382914        3.23210913214771        4.01904996068239     
   1.03343081838558        5.70438152425686        3.26912356642062     
   6.73656436638349        2.00669424678413        5.55964960514762     
   6.64766881035890        7.41354557916611        6.86980681670204     
   5.18179857636405        1.80071929927912       0.157220565584002     
   3.42532432845770        1.12146280122413        5.74371530609152     
   3.30881952925740        7.57645739732561       0.155304314686059     
  0.835900416513651       0.942832672787849        7.29698678528828     
   7.47567008274049        5.32137010222463        5.54076483627392     
   7.42746108702600        3.65436237203354       8.048937379370094E-002
   4.91654181364230        5.22216271026983        7.12508754004765     
   2.72867055628433        5.81971890210588        5.57299985925260     
   2.71544481324025        3.23529647553262        7.32516216560390     
   1.12184505159899        5.69786970787221       1.651540972154700E-004
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.803973172267     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.161787389402709      -0.827767941722814        1.22011489210255     
 -0.413551046458670      -0.290088021311438      -0.358421332873533     
  0.400703377907029       0.255267912963491      -6.590307678599018E-002
 -0.364676986018375      -0.845239913930754       -1.14457976966222     
  0.610463904257300       0.138830338500277       0.319077334730191     
  0.927430054149660      -0.160608900198733      -0.517022487189115     
 -6.488476185250866E-002  0.126384336472454       0.159282178834088     
 -0.298392527012836       0.298037324017242       0.914012457686535     
 -0.142321769937968       0.269274597985228       5.278329166526364E-002
 -0.884196107940633       0.360863352211953      -0.166658168827456     
  0.178655771045378       0.251697292266547      -0.370977581259965     
 -0.196165402829692       0.166050437577831       0.713665648937222     
  0.715812573923569      -0.271031956534491      -0.132396505369434     
 -0.790634084436283       0.969249795940455       0.587613455032709     
   1.04442760587215      -0.190566982020150      -0.574260214656799     
  0.156199812613422      -0.146241895888780       0.319139644597339     
 -0.296793115573319      -3.915139362028055E-003  0.268101468072823     
 -0.166463441948700       0.470074545049361       0.234876946394603     
 -7.066492720141565E-002  0.417653321858834       0.217265879596748     
 -0.228409470805482       0.323520191428161       0.166477330305722     
  0.667588297885509      -0.481017521634653      -8.154594123463434E-002
  0.379594256852691       9.542515129269102E-002 -0.313252003806261     
 -9.030181414026678E-002 -5.928136387781394E-002  0.533055943328255     
 -0.288267551978645      -0.473485831755649      -0.521616924709189     
 -0.169336542919716      -0.602931887145497       9.320994190084396E-002
 -0.120893486535900      -4.376091184730756E-002  0.193696669975751     
  0.922836295362351      -1.204510470648827E-002 -0.189934132891119     
  0.434207087968865      -0.225161379302248       2.617035425749651E-002
 -0.182478692214945      -0.309047783804566       7.072801470959153E-002
  0.161754095150124       0.502045807242425        1.64349794890462     
 -0.178311604373561       0.143580813539942       6.561921638294995E-003
 -0.100992691739663       0.484850330090949       -1.39433150116377     
  0.443890715221741      -9.725192346606081E-002 -0.511811388535833     
 -0.152134380341361      -6.730711070516980E-002 -0.372853113796813     
 -0.289422600215915      -0.372737559710890       5.583829850326204E-002
 -0.575450581658559       0.820334055748878      -1.855301896644962E-002
 -0.737955183208053      -0.561211240318412      -6.232332127272185E-002
  2.439075314046785E-002 -2.874508593899951E-004 -0.918819930430899     
  3.872820537387213E-002 -3.834049826099647E-002 -0.610187422894810     
 -0.483266264325145      -1.056959214087769E-002  0.552059499840044     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.9704888183579        9.97451110832670        13.1549453386033     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.62493491994875        17.2511698865196        2.56997110225292     
**************************************************
     Configuration num.    271
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.264139099119060E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09290804841358       0.394469378447109      -7.328150055451767E-004
  3.596859472116504E-002   8.07865375426759      -0.148313113585200     
 -2.679342687700710E-002 -2.928551582119766E-002   7.70469440896783     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.24688260599788        7.88876297507841        1.49272335487928     
   1.34006132275098        7.56173261038018        1.72884287537360     
   5.11592421560499        3.67798964025059        1.71597618450444     
   4.81094507739179        7.30762997141838        5.53946151636547     
   1.05997505128783        3.55988128425551        1.62760823276832     
  0.563132816996463        7.09768521097032        5.57498181215024     
   4.73415051781482        3.33361984103065        5.57353917671396     
  0.780826307092035        2.94868141168100        5.46620124666371     
   7.03146117453036        1.46659987761875        3.67571726417942     
   3.10843439148238        1.35080249538365        3.71743624120190     
   7.00842520080809        5.57220815592014        3.62151212107239     
   2.96520910014028        5.43876865097736        3.58037910802851     
   7.04380652907390        1.61537891908074        7.53838023885267     
   2.99407583646733        1.31407346872396        7.57507795566361     
   6.91016232223741        5.53684229010179        7.43641212317226     
   2.94945973213181        5.40707003161041        7.41737813290669     
   7.34838098583481        1.15203688887946        1.73204235481097     
   6.64254551742634        7.43103862084451        3.83280023649089     
   5.14301157611222        1.78118291135174        3.30261538184316     
   2.66899306125099        1.62584036545211        1.80927774533451     
   3.29332364202085        7.59694704346186        3.29417347610156     
  0.782232123627629       0.828016142999667        4.10581749626280     
   6.62862689038486        5.79937041138322        1.58422707396549     
   7.46351813252199        3.73569146285863        3.35954109752630     
   4.88171902727439        5.20907078130895        3.88119323763436     
   3.21840430940997        5.06442369367366        1.66996101373708     
   2.60974708088004        3.24617150224772        4.01376682086479     
   1.06715287570978        5.68284744394416        3.27305707913000     
   6.75370396624596        2.02621405673867        5.55286445156359     
   6.64220583134907        7.38835602641506        6.86588877822690     
   5.18541479746637        1.77531868691590       0.155572777613434     
   3.41579480064208        1.13974728469804        5.74287876160052     
   3.32585558645430        7.59607770576154       0.157077607739995     
  0.857831611904120       0.980206053408024        7.29091368721053     
   7.47413221176910        5.33267771785769        5.55298035323806     
   7.39857068939636        3.64498329116972       9.343226094365598E-002
   4.95453178822224        5.23755630326405        7.13351466639522     
   2.77724272752523        5.81446819513510        5.54737023407615     
   2.71459212134667        3.25661510613275        7.32679314101070     
   1.07918182201832        5.69084139871813      -4.069278415080795E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.731498339657     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.226290390886264      -0.932277792411385        1.27114342040709     
 -0.304558424030780      -0.352633869547443      -0.366894041969348     
  0.409180252851224       0.308057111167195      -3.810255247533152E-002
 -0.467290401742350      -0.718930916531688       -1.17606112995213     
  0.653285492875075       0.214736477175453       0.215887096337963     
   1.06508861340187      -0.357552676692136      -0.291459570083526     
 -0.132032291101038       0.199056641310837       0.107045571594670     
  4.032109375577247E-002  0.327989864558111       0.825860922705355     
 -0.261044378479282       0.487339604685474       5.165109214612922E-004
 -0.925362088173597       0.711177104230971       5.051972869211790E-002
  3.758963667609602E-002  0.132617535254159      -0.471836542397033     
  1.430444345359304E-002  2.765485812621039E-002  0.505170104499342     
  0.512276815997737      -0.101171070531832      -0.100219600506160     
 -0.781186791563577        1.41026605991907       0.630652280324743     
   1.35865215894662      -0.459675575507203      -0.593170751556213     
 -3.183547314494471E-003 -7.368709669117815E-002  0.285267164431227     
 -0.138391432193294      -0.142995092333398       0.346621113016683     
  1.883195298096594E-003  0.436485553122135       0.300056174398478     
  3.036138545098747E-002  0.224457912017026       0.114502303822920     
 -0.142739911098438       0.185879791055438      -5.849955671104643E-003
  0.620190734334875      -0.439165229268889      -0.264705264681563     
  0.219352294715716       0.123466287641520      -0.439466501392273     
 -0.165837259101771       0.120705921795805       0.674732379143843     
 -0.302255317720687      -0.315241719093464      -0.339574210028374     
  3.337366952581283E-003 -0.703129143662265       0.143292567769004     
 -0.186554128758449       5.086027518156063E-002  0.230799156251933     
  0.733087846385835      -0.186458514060128      -9.392455658267423E-002
  7.142623089614243E-002 -4.178349736280945E-002  1.574000832811288E-003
 -0.184531921009625      -0.463193306725874       0.148156632133876     
  0.264895981943791       0.909838472878837        1.61597645420287     
 -0.206320891934103       0.200768740551384      -2.844220186127894E-002
  1.175563210513907E-002  0.318638744193869       -1.37834638643239     
  0.247523609592423      -0.480706519210001      -0.542316490141943     
 -0.255702754521417      -0.261786279182783      -0.350270629831712     
 -0.307622944434109      -0.453024175900559      -0.264208685925361     
 -0.526087213951665       0.877307518531598      -8.611472401827859E-002
  -1.15786095941125      -0.648066309287921      -9.029256583843180E-002
 -0.216196446204631       6.478786993388831E-002 -0.544966287515822     
  0.119929329106142      -0.258569719226627      -0.620582328092280     
  3.462164414669832E-003  5.402705854882766E-002  0.642795925648623     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.4011897496802        11.5524158894489        13.5874164596805     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.47489783549721        17.4128432576145        3.27338506528410     
**************************************************
     Configuration num.    272
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.264139099119060E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08747836311488       0.397476286985340       2.790209872399193E-003
  3.595360942401028E-002   8.07092740137302      -0.153781066291842     
 -2.679917640164470E-002 -2.929180011605102E-002   7.70634773724574     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.24705666494304        7.88649583896938        1.49246690477686     
   1.33212673455098        7.54935265150677        1.72357616742290     
   5.11980048545302        3.67327725105194        1.70906440287683     
   4.80807434730720        7.29499262771375        5.53798813199224     
   1.05410095951074        3.54486236677156        1.62886537652140     
  0.560375139854845        7.10213060488755        5.55149493254690     
   4.73176953896608        3.33147911776243        5.56757759280729     
  0.766325498137633        2.96020862097266        5.46777359816904     
   7.03593136538828        1.45665913716872        3.68313897850998     
   3.10466395496457        1.34402868971081        3.71272940530240     
   7.01618530731211        5.57009656658448        3.62333116008591     
   2.97398123892408        5.43545595812990        3.58574137783725     
   7.05820462464472        1.60911997459895        7.53528677301239     
   2.98306173742994        1.31572091113675        7.57535304105201     
   6.90849654161395        5.54450092886355        7.44341407514066     
   2.94964720085025        5.39390124510844        7.40961746279430     
   7.33471384450693        1.16608819557731        1.73209967278866     
   6.63155285668666        7.44030078563392        3.82282866252103     
   5.14101738325414        1.81363719771211        3.33085470626981     
   2.64044920789748        1.63255658602761        1.81721878712772     
   3.30391692729274        7.57698618456778        3.30030082497752     
  0.804503217540150       0.818623357907864        4.10688380104132     
   6.65007592038055        5.78415803517571        1.59667646408496     
   7.46090126335373        3.72112328484242        3.34654596077749     
   4.88176896390369        5.21689923725402        3.86820904165496     
   3.21479043594605        5.05823326828437        1.65733821640742     
   2.64668912613782        3.25520413916159        4.00730460882073     
   1.10358547887453        5.65661390405730        3.27800595433506     
   6.76900636211936        2.03792475210965        5.55269616792347     
   6.64012330533248        7.37699802947933        6.88305824294185     
   5.18690441239745        1.75423117605814       0.152776279706266     
   3.40661859570577        1.16186057850625        5.72328791807591     
   3.34437178324740        7.60853390716944       0.154522294909003     
  0.875336050135929        1.01237101373989        7.28328552995073     
   7.46166414681046        5.33770863227340        5.56109941951724     
   7.36259826080764        3.64601730945569       0.108233080643360     
   4.97717621993492        5.24553461433539        7.14563289637752     
   2.82025523532960        5.81197486695634        5.51659433427996     
   2.71474822306621        3.27550487369001        7.31992956229410     
   1.03398892450466        5.68447600798129      -6.729983401972880E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.702840829945     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.254465265751347      -0.998004066977753        1.28308779524447     
 -0.154118970117880      -0.436674327427985      -0.347531058818076     
  0.391017588524380       0.357407798341302       1.449722651302109E-002
 -0.487583767779687      -0.525929819148885       -1.14116610580031     
  0.690374689545118       0.326488670079080       0.149599017825577     
   1.12377988920786      -0.529170552224836      -7.221749185495906E-002
 -0.166861834894672       0.207860937264827       3.140255400373564E-002
  0.384900245855365       0.338303111053363       0.674426750374051     
 -0.394796708295732       0.701509687113452      -5.325670315052876E-002
 -0.865384338120586       0.881338605437803       0.190973095810701     
 -0.130906077062651       3.458993505377105E-002 -0.580906526617449     
  0.264129579848571      -0.128891971497834       0.152927184836573     
  0.142005406074413       3.740368239934121E-002 -2.717156039005349E-002
 -0.615587655857725        1.62101033253846       0.403922607216013     
   1.48617313670253      -0.582411018724708      -0.472743280749503     
 -0.153768464804310       1.443302460303782E-002  0.254570298685548     
  4.486846657811358E-002 -0.244218746592529       0.369749261788001     
  0.184782541374529       0.319892242230224       0.353724553728698     
  0.116102942272101       1.868789192635054E-002  3.876636892321045E-005
 -5.718584940396209E-002  3.747846828197374E-002 -0.155626586574660     
  0.538024028531486      -0.276936078305081      -0.422627131289244     
  5.742387882504888E-002  0.159101636178007      -0.521023935013559     
 -0.199683618732011       0.267260341077042       0.662137867267344     
 -0.272052369165343      -0.149631391568021      -0.128788362643757     
  0.187766157097477      -0.743544099635132       0.189546911295738     
 -0.200602156500253       0.102347405683216       0.283435497047840     
  0.435454773891106      -0.271382654214575       1.395411770294121E-002
 -0.397807388828292       0.147186566097521      -6.969433735247107E-003
 -0.143463254623761      -0.568674195475205       0.206299667850964     
  0.301790249046796        1.12124075672812        1.45339588891960     
 -0.203113291662402       0.249596031873711      -6.428545318084858E-002
  7.528185509535075E-002  0.128865947127649       -1.02972539515596     
  1.924766458028897E-002 -0.700138339468739      -0.569701455431934     
 -0.296912660591828      -0.396082403106310      -0.322405908437135     
 -0.295389027256341      -0.461105908394927      -0.498284800547172     
 -0.417462874422947       0.823534290461608      -0.179895020275756     
  -1.30738478932583      -0.645406843819136      -0.106392931279604     
 -0.464040285831656       8.788542467376351E-002 -1.905399139600642E-002
  0.119580705147786      -0.428852369226929      -0.596358371472638     
  0.382585688899773       0.100586043496010       0.652079535530976     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.0019649130954        11.9979474095577        12.9018053686501     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.61158683828147        17.3422252457625        3.83789164947668     
**************************************************
     Configuration num.    273
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.264139099119060E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08270084950279       0.401604932292190       5.814132329055072E-003
  3.593607446451649E-002   8.06322713737663      -0.158479222688507     
 -2.680370782762185E-002 -2.929675301542593E-002   7.70765079013834     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.24812047256510        7.88406779997419        1.49458082897411     
   1.32370479141129        7.53695772691286        1.71739662920560     
   5.12535019358353        3.66996943198686        1.70164136858137     
   4.80387080636747        7.28248038677383        5.53526061969628     
   1.05005265940976        3.53208381201285        1.63044615821099     
  0.559264765353972        7.10556751324855        5.52728763312838     
   4.72886596290643        3.33045597960657        5.56173753371830     
  0.751856763343663        2.97268492826897        5.47005003822152     
   7.03969522009573        1.45091180077182        3.69070240004925     
   3.09662777760200        1.34173004360854        3.70991279557524     
   7.02504494353314        5.56798533854265        3.62190400010703     
   2.98455792982263        5.43248275686226        3.59274378147186     
   7.07320953900825        1.60257173640841        7.53051184845059     
   2.96943104563921        1.32450658240046        7.57614974997032     
   6.91234934566924        5.55017942620399        7.44806469961713     
   2.94985321822772        5.38157533107645        7.40328209006332     
   7.32116388471373        1.17975631308663        1.73588394110273     
   6.62471285317899        7.45751685408634        3.81934105967165     
   5.14328490610817        1.84654519597512        3.35941199999283     
   2.61116633059328        1.63906094765874        1.82313967719526     
   3.32203022733169        7.55479343412094        3.29895977152465     
  0.829067037512334       0.810758232643550        4.10021146375602     
   6.67001611046648        5.77269196675819        1.62088936640456     
   7.45413355249216        3.70697212958496        3.33247139819090     
   4.88782557866083        5.21629609516310        3.86050920397535     
   3.20579208519421        5.05211087570168        1.64287686798683     
   2.68984318191441        3.25947948338363        3.99896694624944     
   1.13481849654764        5.63063571029048        3.28064251166319     
   6.78540024308586        2.04357925390416        5.55893593825672     
   6.64205058595916        7.38476386015202        6.91734142732801     
   5.18746463114975        1.73927739872316       0.149242607553942     
   3.39720048383180        1.18547342605000        5.68789809830904     
   3.36294755114748        7.61148813922903       0.142605493711877     
  0.891599492821616        1.03760914696261        7.27049024283178     
   7.44325069817023        5.33709587535114        5.55894616771419     
   7.31939679237455        3.66032701728843       0.121352288083846     
   4.98499975442645        5.24683023205818        7.15980455179215     
   2.85341006908403        5.81232429348875        5.48732291969917     
   2.71702013203792        3.28989314507058        7.30168908846166     
  0.992747152266892        5.67922015261117      -8.137093436835409E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.729254617007     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.249529071024019       -1.04116642112077        1.25466121209156     
  2.388789864503538E-003 -0.518834409432195      -0.318756229877656     
  0.365841271679712       0.404296818358377       9.839561756045820E-002
 -0.403669124816455      -0.307416043251986       -1.04359152637617     
  0.680001200677220       0.450830901642428       0.112406485403654     
   1.11316633930135      -0.652757300685810       0.124730188937371     
 -0.141895026727904       0.179628149008065      -4.525473661287641E-002
  0.684307176639031       0.306667664076868       0.495467865591109     
 -0.487712536705198       0.900080341174574      -0.106722329977420     
 -0.731751747040600       0.884602894208217       0.220892033960150     
 -0.319102153885534       1.054600091435989E-002 -0.668055253934769     
  0.500799757203246      -0.290634559695454      -0.274925099218714     
 -0.273983415083743       0.154519641118353       9.035989671775239E-002
 -0.334374740925890        1.55189686257913       6.537620397765768E-002
   1.36595418336537      -0.523433052028045      -0.259754084437043     
 -0.240057368000997       0.117446218652136       0.233936094384190     
  0.222059340545294      -0.284357250546508       0.287526022788308     
  0.342537099157315       0.109618049936295       0.402921391631046     
  0.164118857469401      -0.172436980419439      -0.131685786758445     
  3.474872958889275E-002 -9.416183066968561E-002 -0.287166801004975     
  0.431110522863186      -3.624293421326399E-002 -0.526417057415445     
 -0.103658381800140       0.192975838869386      -0.539676909980412     
 -0.219520972498636       0.377458023835121       0.474968988695631     
 -0.187537073996817      -2.782543357415429E-002  5.850082236032175E-002
  0.278773607677763      -0.718970630307490       0.215899875663874     
 -0.175807359514905       0.105763791962622       0.348225648185031     
  9.472993207437258E-002 -0.256710794528551       8.993656012387939E-002
 -0.815454172795617       0.301330894532162       1.182880466443630E-002
 -8.991802487041574E-002 -0.621083968055017       0.244840111707871     
  0.293342977385908        1.05815015422417        1.17341027558463     
 -0.205969653147780       0.291338824263170      -9.806652933372888E-002
  0.121906764512837      -7.640507759988678E-002 -0.476754171573780     
 -0.211917039777603      -0.700703751752052      -0.577041434709024     
 -0.345380665281560      -0.461508827353989      -0.266491219097722     
 -0.270446694973652      -0.363215381611985      -0.578394878529001     
 -0.222629548804386       0.633677020634250      -0.271632004101634     
  -1.20878966657975      -0.555087012756336      -0.110674425144248     
 -0.688495738725826       8.082367641228337E-002  0.531077855693831     
  5.216972499408704E-002 -0.530092533114563      -0.517886086711081     
  0.649807419856978       0.110354589861570       0.592685533221793     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.7353697560472        11.0909006776870        11.8616780266536     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.94097859750024        17.4984260595033        3.87334152546206     
**************************************************
     Configuration num.    274
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.264139099119060E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14823983066272       0.375609728302724      -4.495160701534544E-003
  3.551637997349352E-002   8.09926220826916       8.485992523909757E-003
 -2.706172280708944E-002 -2.957876627922382E-002   7.78184535206133     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.22806183290319        7.87165140979521        1.82176815220596     
   1.29407034357255        7.51041770286769        1.66786362817468     
   5.40773768023868        3.79397112854723        1.69930033750346     
   4.87684336976859        7.13492833751478        5.62611192500773     
   1.21403828503907        3.50161284849753        1.78550703350070     
  0.816207105810273        7.28409123405438        5.56025302835056     
   4.83008657327044        3.19048755724901        5.64971732977417     
  0.804576876319192        3.14070875614037        5.70632669744826     
   7.02347254266401        1.68996079228176        3.62705536529282     
   2.95800300421960        1.36128659811706        3.65529841797320     
   6.98562034788813        5.70612666550399        3.67125040164394     
   2.92606153613286        5.35065011551258        3.65782102587549     
   7.04852297071244        1.53861535309830        7.47331347966821     
   2.98128960611918        1.23663241335417        7.56708042540383     
   7.12863800328795        5.68398493935676        7.57591474622417     
   3.04715369469610        5.30998448902184        7.56979112137510     
   7.35369888830465        1.19343161582154        1.62359507209549     
   6.60072345881302        7.66916716247894        3.99327734148213     
   5.13999414827242        1.96208037720212        3.33552859315426     
   2.68632383967568        1.48804737029136        1.74624057830338     
   3.12757522678428        7.51893193536935        3.38533284755609     
  0.688894743544388        1.01653922596319        4.01910165937538     
   6.58307476370094        5.92801404305293        1.75533871128433     
   7.35873523293463        3.70209955878170        3.36870862248827     
   4.83129517869482        5.22409181238557        4.07577081230926     
   3.22317456930068        5.02875513173118        1.65621473330842     
   2.57495538221418        3.32596856764718        3.93301883940436     
   1.03238841756298        5.56766312127291        3.25527339437858     
   7.01062409363368        2.13865268799990        5.61908241933033     
   6.64757096029482        7.39763073764493        7.31319600143812     
   5.22444433471956        1.84865597682309       1.422999875785242E-002
   3.37506728627914        1.03570270413679        5.60657912032985     
   3.44249848567692        7.61004241267841       4.473484256860907E-002
  0.870077260135593       0.793895871754805        7.24268396562659     
   7.63867562710285        5.55955230585370        5.58486149054779     
   7.44911451738636        3.74530423716925       0.142819501317703     
   5.01556241056489        5.06590426103937        7.18881419126865     
   2.61523661013945        5.75867041187196        5.73441844860552     
   2.65687308698898        3.19466103148643        7.29607501280385     
   1.19805363052353        5.70162056758709       5.927349258135581E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.462933052120     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.291498514751841E-002  0.515907157317429      -0.736073650419689     
 -0.485158461100001      -0.181449809959912      -3.012742276960540E-003
 -0.330946692887423      -0.607543111717607      -0.404091692613749     
 -0.627652628250815       0.161609212919632       0.602477171198854     
 -0.455807500771759       0.112693069421898      -0.437649033510550     
 -8.871836924337213E-002 -0.731064611146094       7.840514997342823E-003
 -0.470879680830641       0.207212391952165      -4.728318417183894E-002
  0.199183149821882       0.364851525112485      -0.276403550235726     
  0.548672513934265      -0.376334605100502       3.673507482328692E-002
 -0.102249771504723      -4.705885232618839E-002  0.647035441507220     
   1.15954626206597      -0.437958400951690       0.415808642659821     
  2.447486081407703E-002  0.518857867421542       0.451190845468649     
  0.756045550420724      -0.108654298727296        1.08004168430575     
  5.102115045287474E-002   1.85977267425937      -0.585536597593956     
  0.332048857049382       -1.72191363137250       5.018747585469158E-002
 -0.503549425117913       0.378233763990479      -0.559095751682494     
 -0.266525620772740      -0.114866502932862       0.526984386851125     
  0.122030818583587      -0.520030574615416      -0.175733869634456     
 -9.331840249109809E-002 -0.301790155650391       6.549837794925803E-002
 -0.261056018692417       0.352662038794913      -4.734790537005358E-002
  0.613570958011932       7.521465926195044E-002  4.411611420591907E-002
   1.09763363081469      -2.817628535799069E-002 -0.621746359795719     
  0.123161237773417      -8.486147421271012E-002  0.237339215845707     
 -0.143543082008685       0.898230923783561      -0.283974225630325     
  0.235999106889288      -0.259290054197093      -0.281312982128134     
  0.708087826277582      -0.161839168565421       0.786024169798442     
  0.208025257787279      -0.824678987735794       0.252056620870188     
  0.209017430988962       0.352233703386356       1.036771016125211E-002
  -1.32824377659517      -0.384874041295733       0.174566108434118     
 -0.155215055204803        1.78615026563682      -0.401691264586957     
 -0.305946337603291       0.113040287858135       1.811225844396013E-002
  3.101829561537691E-002  0.389387392953345      -0.552554927279064     
  0.404599990552705       -1.27879149689864       0.619208108756631     
 -0.347349947208652       0.401007053112927       0.190641613943259     
 -0.705638585944829      -0.304998186296544      -0.164395272083396     
  0.467190395718101       0.676445095442117       3.354463576898517E-003
 -0.660231717187736       8.541733978099415E-003  2.608170314031972E-002
  0.844275165359648      -0.167643218581413       -1.12673513300073     
 -6.455480787324865E-002 -0.485292053071216      -0.132586310586739     
 -0.787114015451687      -5.030279583015381E-002  0.625705556156482     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.9841479340697       -12.3438305852372       -18.8425587081890     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.83436091695727        1.34457754535411        1.11813533006663     
**************************************************
     Configuration num.    275
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.264139099119060E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14876886858294       0.370616228247532      -6.051436215376148E-003
  3.549284611394339E-002   8.10642087697726       2.436398292270314E-002
 -2.706754049082044E-002 -2.958512507273428E-002   7.78351828010904     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.21660331610667        7.87844625474228        1.83156991561534     
   1.29091480675577        7.52372168926255        1.67220289965626     
   5.41318757421604        3.79602806210522        1.70803033641501     
   4.88112468883871        7.13530409610536        5.63727369545144     
   1.22434124111732        3.50511508426739        1.79088511972524     
  0.823505782603315        7.29204129672944        5.57599887506488     
   4.82694523493528        3.18643622379969        5.65387476130419     
  0.814436396774392        3.13617625203141        5.71614768402594     
   7.01914796326206        1.68719168295250        3.62883702996044     
   2.94772480740590        1.36097704079804        3.67481510791381     
   6.98661491908400        5.70570080270750        3.65770155423259     
   2.93545901680937        5.36216569517165        3.67161545943409     
   7.05580598470541        1.53060778291121        7.47022769620559     
   2.98568554799621        1.23943027323800        7.57989241369409     
   7.12816455263818        5.67404047678844        7.57265820775190     
   3.04306590393172        5.29527795444706        7.56656265678493     
   7.34615287996452        1.19129419205984        1.60272789884883     
   6.58524737350462        7.66000204440492        4.02320187039289     
   5.11440162584634        1.96111727068087        3.34562918777334     
   2.67190683697216        1.46892195364694        1.75745777503142     
   3.14861653686567        7.51220669205602        3.40814923555565     
  0.708824647736843        1.01920738137283        3.99790407176873     
   6.54520546401508        5.92986717512898        1.77279262435091     
   7.36325777610629        3.71014428078001        3.36386722389945     
   4.83881193625597        5.23019418084538        4.09201034093873     
   3.23106836437785        5.03429926690569        1.66285908447097     
   2.59199563039562        3.31740962002394        3.92197094585543     
   1.04866351067223        5.56007773004135        3.26749034700887     
   7.03421894681083        2.14199207350424        5.64318283093803     
   6.65362744977509        7.42621906842738        7.35320747629175     
   5.22113671091072        1.85359622905107       1.873992511177542E-002
   3.35785795127897        1.02253699989804        5.60249898031855     
   3.44844017532591        7.60964147791094       4.046562141493817E-002
  0.882082943833608       0.826255316422484        7.26417882674075     
   7.65050067975021        5.57186511091285        5.59837666421099     
   7.45043291141536        3.74365964483135       0.148423938533434     
   5.00519261847864        5.05499105612434        7.20265747190274     
   2.63231406795866        5.76200258196851        5.72463432539946     
   2.64782344032614        3.17898568165122        7.30253342938601     
   1.19682017212273        5.69949927266839       6.106620932893441E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.512880832342     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.002641469383432E-003  0.559441193992563      -0.722642605003819     
 -0.429958268271752      -0.220196447632452       6.748998788309366E-002
 -0.442515343973042      -0.701895398182460      -0.459098169896474     
 -0.669597168922679       0.185749875710343       0.666138280729391     
 -0.443862351324623       4.921505268755620E-002 -0.400754961413691     
 -4.547982152102074E-002 -0.648402273682369       7.135504448618964E-002
 -0.404331732581769       0.172363450370618      -4.039568832462240E-002
  0.160596030758160       0.462796289831881      -0.332560506649093     
  0.565314979797404      -0.363628384690894      -2.998707942424523E-003
 -2.851855586698584E-002 -0.228774658953271       0.384177929410228     
   1.16595067387371      -0.386341998082493       0.796505256588217     
  6.617170807775752E-002  0.428396790221325       0.334620115760846     
  0.590328359497158      -8.041730353469946E-002   1.29278506025316     
  9.986718429131293E-002   1.61802741972860      -0.682339836104021     
  0.195636246694734       -1.22630402532788       0.159821579923960     
 -0.435180711015198       0.498305111665498      -0.371683033943923     
 -0.240313587503414      -0.141615789400481       0.789592186747450     
  0.311349081169528      -0.398616833765429      -0.357238429642161     
  0.254500860861981      -0.323292946259116       0.128116333210756     
 -0.183504523921486       0.376283729621870      -8.287161088022951E-002
  0.480526151755668       0.186688039118923      -1.193482118044553E-003
  0.791521111431567      -7.160341717771795E-002 -0.513914441591680     
  0.328672239833704      -0.107367090160894       9.897259964290619E-002
 -0.183499790369459       0.829146455608447      -0.241345380568592     
  0.229836244537333      -0.358549686880545      -0.268787991457069     
  0.650029697514124      -0.183479306217743       0.679910375174473     
  0.129404367500574      -0.706491067712853       0.404542901927763     
  5.869153756586198E-002  0.461114700437568      -3.147540544352950E-002
  -1.41864408978418      -0.407078291168097      -0.189034036188982     
 -2.515824207558704E-002   1.21816876697159      -0.516736955277822     
 -0.307179890778770       0.106962165786452      -7.137791025890949E-002
  5.595900504368852E-002  0.480987798674088      -0.404560134823723     
  0.308801618803338       -1.12662201782318       0.688562536897756     
 -0.360665716280219       0.140506003862030      -2.554877745590875E-002
 -0.730476272309594      -0.342450201484170      -0.308782989522163     
  0.464393768981468       0.762350083175091      -1.463553289689159E-002
 -0.555479379501689       2.393175763606561E-002 -4.642876666701949E-002
  0.687382776864019      -0.206334985566708      -0.938814163896971     
  6.947013011244304E-003 -0.303670781793701      -0.115113519837302     
 -0.735830543580574      -1.681240468114699E-002  0.595201778527688     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.3577287199809       -17.4604484264049       -20.5701793865988     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.43986285627865       9.036866923099493E-002  0.554892886022828     
**************************************************
     Configuration num.    276
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.278953796166859E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13187850812879       0.523359352898663       1.713190314807095E-002
  3.561017153855107E-002   8.20302273954560       0.112965364440282     
 -2.654187421335726E-002 -2.901056594025458E-002   7.63235814482883     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.72018258638037        8.06985092964039        1.61948656141295     
   1.87779660066349        7.76130431849946        1.58509995388492     
   5.78871014455698        3.96137086396605        1.50106816591296     
   5.32886790275100        7.53298628885696        5.36661425032047     
   1.72181270906101        3.68335695674422        1.52296217688164     
   1.02212185569207        7.24782816189628        5.48036864394269     
   5.24891335836252        3.48362066044025        5.23237532041543     
   1.23645588819720        3.04669860915307        5.26650703410610     
   7.62101766147765        1.85454610322325        3.35033225154573     
   3.54168541963911        1.49917868818543        3.40314240649948     
   7.64820870514144        5.88475404267942        3.35620888585787     
   3.39472145733366        5.56637960951470        3.46950323149299     
   7.51777311846516        1.92055891945803        7.28734657474489     
   3.42426390923632        1.47445478043144        7.22042252789199     
   7.65055835903779        5.81100136739190        7.20401008459827     
   3.45200618793755        5.61113772365496        7.28412357091692     
   7.87880638501345        1.32086979468238        1.47407228784935     
   7.25711148719924        7.85526528016007        3.75668141241937     
   5.62452003037076        2.02707627590681        3.09334348624430     
   3.06430685604585        1.65638568571503        1.43332510259196     
   4.02559077993689        7.86091675070573        3.09118876916684     
   1.32376163624362        1.08649637627495        3.67567085091023     
   7.16054516854731        6.22532506873724        1.45506574849144     
   7.83328853157753        3.92968356048555        3.11695044489737     
   5.34005254790353        5.31726769926984        3.72831930119126     
   3.76295107940269        5.27248056958556        1.53417628173681     
   3.13375264397679        3.43493606681803        3.68854348476604     
   1.54934715937598        5.90323085384205        3.18441060270777     
   7.33289709710618        2.18796775247611        5.34276902420926     
   7.14689160377392        7.72776402965324        6.82335395177176     
   5.64004288554622        1.97823793747214        7.54794995236330     
   3.94406141138152        1.31747504657734        5.30080305785950     
   3.75211705463542        7.78496899319194        7.49450460816218     
   1.27302665481599       0.959625773128130        6.82405969465699     
   7.97557767516263        5.49497043181890        5.29123147143246     
   7.93089343173151        3.95746051853234        7.63851784224987     
   5.31109568368863        5.30655711172379        6.91953014222176     
   3.14854366313734        5.85133281765870        5.36393368571416     
   3.04840591689450        3.34213763975814        7.06695667739291     
   1.58318260435088        5.80521641135400        7.61166225254536     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.734083611562     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.08116206053287       0.711397625650946       -1.07827881048078     
 -0.870869767329157      -0.155568859052963      -0.197516662552128     
 -0.129558390676068       0.109906547712202      -8.937159548126584E-002
 -0.201963914373339      -0.686360231348374       1.920526657615644E-002
  7.103612050412184E-002  8.834437434415971E-003 -0.391656602242957     
  0.699601690846562       0.712043523565697      -0.794287439433683     
  2.670059615759243E-002  7.975422169668092E-002  0.726428084383296     
  0.579738014800697       4.632608799235607E-002  0.633630389588679     
  -1.19481108327804      -0.773745318889656       0.162374757473773     
 -0.222931335982182       0.530452496194220      -0.410581059727322     
 -0.698289388752911       0.407436512449259       0.430361509330815     
   1.25450432853063      -2.233775034598090E-002  0.409186533393661     
  0.654885681985808       -1.33003891176471      -0.486568782938406     
  0.327296166696115       0.219402163730217      -0.920216126247229     
  -1.19383409946392       0.529325974139016       0.601450028464163     
  0.440063361468317      -0.383872314807028      -0.836478341843048     
 -0.237810861507738       0.323259818990833      -9.142187801392554E-003
 -0.223059757837910      -0.894053489949323       0.223215815511088     
  0.521211228050078       0.224268498480826      -0.274855075892242     
 -2.260097321729287E-002  0.301110844086053        1.29004648452898     
  -1.03429568736466      -0.220521525932761       0.982157070716463     
  0.679710892330767      -0.276388938940777       5.395163405602837E-002
  0.225325336343551      -0.924518574151622       0.385893889627559     
  0.405999526149729       0.455995403580477      -0.553478944898540     
 -5.058241232677547E-002  0.315618694717437      -0.113421228391960     
 -0.392139596752194       7.675095104134134E-002  0.419054103981878     
 -0.129011518726765      -0.678986876624016      -0.156479542877503     
  8.546793277095636E-002 -0.112392418325400      -0.458966408401873     
 -0.370097785083229       0.276629569293065      -0.423399532909329     
  0.345180352149668      -0.747210990017544       0.287045513187615     
 -0.128174702744439       0.356214050688489       0.312791198754684     
 -0.226568724037623       0.121265691410136      -0.250034741370514     
  0.472863158175775      -0.225964289865077       0.489030378706300     
 -6.920992166876494E-003  0.215774383380566       0.353232386797961     
 -0.153140492329412       0.462885691702356       0.359930655906614     
 -1.388869481450314E-002  6.263920562007312E-002 -0.118685701187983     
  0.401008783812964      -4.493175642040300E-002  5.765545277963986E-002
 -6.996672946395736E-002  0.523826006056098      -0.181264396329656     
 -0.155481874929249       0.147838061164941      -0.554127697587593     
 -0.560671627865338       0.272622305247653       0.116457881866277     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.70469703929857       -17.8525133058861        12.6393093423510     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.02978985706004       -9.23428754474923       0.495387796396117     
**************************************************
     Configuration num.    277
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.278953796166859E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12729875864812       0.523668691748792       1.493572517161308E-002
  3.563635599558167E-002   8.19933687256801       0.100725398821521     
 -2.653218511321689E-002 -2.899997564522682E-002   7.62957195566319     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.72495214439812        8.07205610318245        1.60471386300873     
   1.86875454856943        7.76048468418815        1.56017621758422     
   5.79048343497251        3.96312788510307        1.49256506912161     
   5.33478806635580        7.53579414091294        5.35691672412793     
   1.72264103734574        3.68036789231755        1.51650583078976     
   1.01776199864753        7.23697397336763        5.45813078026518     
   5.24682459595359        3.47758941421134        5.22864957965814     
   1.23245629865529        3.04176048402952        5.25485525347715     
   7.60554649861031        1.85254476908918        3.34527416193932     
   3.54697626029112        1.49060509381084        3.39774005511309     
   7.65165294540638        5.88013877765669        3.35729811076149     
   3.39697627442996        5.56297921143618        3.45503075783447     
   7.51587830249018        1.93531765353187        7.29199447530159     
   3.41024555924988        1.47097211294891        7.19436066616951     
   7.63990059663666        5.82549651248236        7.18956865757215     
   3.46746604844884        5.60177183453877        7.27978502965809     
   7.85972602504437        1.30497484451905        1.50350585591315     
   7.26414375028968        7.84480093055240        3.76509035882585     
   5.61353464860159        2.01458068385788        3.09672305183856     
   3.06927503472697        1.65103061912232        1.43291591240470     
   4.03560440953879        7.83134130010089        3.04895371149204     
   1.33553272713314        1.11477287087559        3.64029135915419     
   7.18643177114191        6.22211849349014        1.45538358804202     
   7.83756684540833        3.97707596149274        3.11452459979296     
   5.33044975190805        5.31628587636230        3.71834324564390     
   3.73447662716097        5.27270667485851        1.55726347683918     
   3.13325265961522        3.41577792197966        3.70251119518184     
   1.56063359210545        5.91199135655448        3.15239620369095     
   7.35422631610156        2.20190380412319        5.34273277332481     
   7.12198493727270        7.74031993199516        6.78993794352008     
   5.67155610882017        1.98706383068609        7.52704134575729     
   3.92046436119148        1.30464570004792        5.26263442065052     
   3.75897135136201        7.79338710590664        7.49370229618638     
   1.25866239295989       0.976408186363213        6.83126674546793     
   7.96840513309121        5.52929722497878        5.29255813606395     
   7.91859189779849        3.90496626476633        7.64400820311725     
   5.28655955176712        5.30351150013667        6.88248501301842     
   3.16547262297948        5.85928195521368        5.35201926950243     
   3.06210937422527        3.32940910666547        7.03685918653933     
   1.57410758205187        5.80249381547612        7.59462204956830     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.679799385282     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.03419510445707       0.650533587688638       -1.06096682549643     
 -0.738837219355561      -0.170535076721477      -5.433750774058883E-002
 -0.169646671573148       0.129454342428755       4.607624159187436E-002
 -0.444909263150229      -0.773268605120074      -0.242910299491592     
  6.687050202072040E-002 -2.621842222941001E-002 -0.313854865493037     
  0.869688741921928       0.864134989268091      -0.784767186465765     
 -7.045954086783991E-002  8.559498430344260E-002  0.582083130280533     
  0.652297974760591       0.128730030353067       0.609609341544375     
 -0.878488595616956      -0.711676507216757       0.358033290587982     
 -0.398888447646432       0.418603751320213      -0.714758515664913     
 -0.737745211489929       0.734513049761207       0.374021892593067     
   1.23915013489207       8.935547411708288E-002  0.658660953617927     
  0.930078232298926       -1.54236102543280      -0.489884945172983     
  0.322067212681887       0.123485626093227      -0.616968640591857     
  -1.01397664406335       0.128307620101352       0.857144808424346     
 -0.219278764390736      -0.194098518091561      -0.901072438716571     
 -0.272512193140998       0.378948875095102      -0.453795581017894     
 -0.236199813036409      -0.884817543497517       0.152277359417203     
  0.614980679919101       0.337778183316682      -0.331853270197292     
  5.247555882476020E-002  0.434384803308360       0.987188872190006     
  -1.12336399167866      -3.652480664549992E-003   1.13516899024528     
  0.479258316134699      -0.334576784578488       0.176157689586954     
  4.048307605742153E-002 -0.866514205187235       0.155931287265175     
  0.351498012958503      -1.393385660782336E-002 -0.566002809204497     
  0.115030800993910       0.176501167625107      -0.116377629852357     
 -9.609855115441475E-002 -0.109810408383190      -0.219089516818381     
 -0.116569691770979      -0.501977706448247      -0.268776122779483     
 -7.642715542847213E-002 -0.163330096008648      -0.246748265982574     
 -0.545821261518039       0.237173577550020      -0.596645169732926     
  0.536608187793054      -0.756914906868456       0.581019400133526     
 -0.625878287486707       0.403597943296712       0.384191856377672     
 -0.120587942762711       5.989389365298207E-002  0.271714297938483     
  0.469113203336583      -0.337363288471408       0.339227817951358     
  0.189270811168631       5.271036171131394E-002  0.330640743069263     
 -8.648832290499381E-002  0.196483853036912       0.314542444732853     
 -7.553365600188500E-002  0.811439057009455      -0.198652982838565     
  0.817805194003288      -7.789759775060007E-002  0.357942301374392     
 -0.225108716849773       0.521332774437544      -8.867550907249543E-002
 -0.169425834939721       0.306057816939989      -0.450580825869504     
 -0.349474616608614       0.204107263978623       3.126884787271453E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.4975977758347       -14.3878813387687        16.2207628786825     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.32827692505981       -6.98878298583364       0.539288815000693     
**************************************************
     Configuration num.    278
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.278953796166859E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12343464882358       0.523857730305449       1.427928126924349E-002
  3.566078579288723E-002   8.19492521998955       8.807205612433755E-002
 -2.652392840210356E-002 -2.899095096745734E-002   7.62719766303388     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.73201745664836        8.07493462302448        1.58936038176288     
   1.85837113521680        7.75788285793442        1.53557142032402     
   5.79256372714274        3.96437135936859        1.48550635442829     
   5.33973953253539        7.53590692123144        5.34738789457693     
   1.72340929964287        3.67684507328925        1.50999472442958     
   1.01394006777082        7.22622976975391        5.43487701248076     
   5.24508349463219        3.47131535559891        5.22639575621787     
   1.22984747890840        3.03684597230284        5.24577245747711     
   7.58670155396563        1.84878156051282        3.34224056600612     
   3.54864399039382        1.48347639034135        3.38951095249667     
   7.65119866341617        5.87687454286092        3.36175467439525     
   3.40596827320793        5.55814431956540        3.44350855459128     
   7.51895633040420        1.94335216347921        7.29750726872317     
   3.39879156723150        1.46796878480301        7.16558283746771     
   7.62530241025061        5.84035076741483        7.17990646609106     
   3.48234718264265        5.59248485241740        7.27235244964318     
   7.83883713477321        1.29526163365035        1.52769040585647     
   7.26765718517947        7.81955483157680        3.77869659869594     
   5.60891057722403        2.00672773875323        3.09643158294179     
   3.07542397465375        1.65178089918004        1.44580540207258     
   4.03210127948569        7.79986618983373        3.02129051309725     
   1.35563445627245        1.13822083483372        3.60757316885992     
   7.21497610151935        6.20390946668719        1.45996752545449     
   7.84724470137294        4.02335937107923        3.10621744660221     
   5.32218416622648        5.31691912226235        3.70898193565745     
   3.70967234556202        5.27035996569867        1.57505877329167     
   3.13061133365905        3.39155329016112        3.71520901477660     
   1.57386748617260        5.91786809416983        3.11860209030153     
   7.36986895853061        2.21878103176765        5.33571803745286     
   7.10545233011493        7.74035205079898        6.76876560237683     
   5.69358834290776        2.00347513061920        7.51158512534841     
   3.89652448927536        1.29388056742067        5.23150167685149     
   3.77425806505565        7.79645258697739        7.49630046859123     
   1.24770852541142       0.992441648818226        6.84574060314558     
   7.96250806749071        5.56687338716165        5.29898817208774     
   7.90448567361725        3.86591051386363        7.64815565396509     
   5.27521353191945        5.29980393184481        6.85373624669360     
   3.17874195574893        5.87328529102374        5.34007937928960     
   3.07444688718439        3.32025731578348        7.00008987511972     
   1.56331087995610        5.80354818854845        7.57726201789129     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.602065026520     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.863993510433187       0.513445628181684      -0.937254606780499     
 -0.565411853357018      -0.180701882761365       0.111043632212990     
 -0.178971419781500       0.155832959767130       0.144547804954123     
 -0.671149405430238      -0.837020136845544      -0.454721856796608     
  2.600065423056223E-002 -8.096416813606708E-003 -0.213987771265032     
   1.05076589484119       0.966592727482589      -0.763547005965098     
 -0.171676594107345       8.776445200475838E-002  0.467109033056613     
  0.701838410419246       0.245458653439439       0.524176999988765     
 -0.410158018353763      -0.618114526705778       0.559493780650569     
 -0.563459154702272       0.283673650068797      -0.911632872731201     
 -0.709533118763825        1.03690717394588       0.315819769336752     
   1.03977109642452       0.250083684517064       0.846779465590387     
  0.988329167806243       -1.65078897009565      -0.535526326603999     
  0.312784921769606       2.082422516203293E-002 -0.178800096833459     
 -0.818743156356968      -0.168901187932657        1.06307366724114     
 -0.803629157541013      -1.914444200486958E-002 -0.891340874597319     
 -0.274390018509388       0.344060016012971      -0.790310808184802     
 -0.271200584883534      -0.707580991847969       2.540799680403474E-002
  0.626007870664878       0.369129115277749      -0.340171374812033     
  0.143437038036535       0.500722601829454       0.443278709078301     
  -1.00751379710415       0.218082279441784        1.10640956300978     
  9.649962372678256E-002 -0.380855104278382       0.288269933252385     
 -0.215168303998396      -0.644279990115627      -4.505811542290456E-002
  0.317071966563039      -0.559751936733808      -0.515298924900499     
  0.309494581672707       3.010638665863075E-002 -8.472688072591773E-002
  0.176584823332914      -0.288730850685258      -0.841197372119287     
 -7.623304733520293E-002 -0.241774907770221      -0.350281079246656     
 -0.214152006551789      -0.213806569356885      -1.974106747319043E-002
 -0.664162848821655       0.126466267678060      -0.651049539323095     
  0.632954220725958      -0.608272999947850       0.828798570214768     
 -0.969212216683203       0.370074255947470       0.412563989934646     
  2.026633221414895E-002 -3.091309211335116E-002  0.734880096571399     
  0.437870759250155      -0.342773135996436       0.194952408523802     
  0.389366320069162      -9.460837374388492E-002  0.273080775714835     
 -2.387457240903110E-002 -0.137789405788919       0.189636622718832     
 -5.861124816983251E-002   1.29148722288832      -0.231115083931574     
   1.10902079814251      -9.400465987866911E-002  0.559286491616196     
 -0.311555718753949       0.482066548257464       3.131768677234987E-002
 -0.175712397808501       0.405363355694420      -0.325464045848267     
 -0.109265929579162       0.131469597406488      -4.873157795476994E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.3688642981581       -8.42907963810899        20.4052657075807     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.88266727594506       -4.83706147902322       0.637412476228849     
**************************************************
     Configuration num.    279
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.278953796166859E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12039673751766       0.523739008645945       1.307266206413135E-002
  3.567858357045180E-002   8.19069335728100       7.756299733179527E-002
 -2.651913920287828E-002 -2.898571631903695E-002   7.62582048509146     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.74160548071198        8.07874624326853        1.57399880149570     
   1.84705478881379        7.75475843855821        1.51353506039393     
   5.79535290154984        3.96580048121546        1.48011202330282     
   5.34398064305717        7.53532087189945        5.33923800852944     
   1.72375645821245        3.67281167810143        1.50413190321976     
   1.01090492194697        7.21689159675644        5.41405567345575     
   5.24401866112304        3.46517599365011        5.22509219183986     
   1.22835988999441        3.03294799155858        5.23992032359989     
   7.56775460757565        1.84185944578406        3.34148610918136     
   3.54697107869590        1.47789706826531        3.37759141207175     
   7.64857184020252        5.87820324016136        3.36803535343015     
   3.41992771534217        5.55554267597953        3.43677198461034     
   7.52776281702186        1.94269234732957        7.30185997136661     
   3.38968670373269        1.46346089486611        7.13580669492934     
   7.61042299065001        5.85436959368768        7.17646410097266     
   3.49461921203310        5.58383481217468        7.26352132085822     
   7.81445695377955        1.29198197096777        1.54030427121338     
   7.26930702099317        7.78217790900545        3.79695168531418     
   5.61418756608748        2.00473573965903        3.09226430278750     
   3.08338840738808        1.65861323067446        1.46526782119420     
   4.01475278244650        7.77241888495166        3.01197439318055     
   1.37886829128078        1.15509138627783        3.58104628681365     
   7.24070598386249        6.17919960211562        1.46901479126241     
   7.86162975372073        4.05930535153084        3.09130722098879     
   5.31948531116167        5.31938498392261        3.69996107489468     
   3.68649745466126        5.26251691538805        1.58065340336344     
   3.12560120811378        3.36733801467854        3.72755143792161     
   1.58532366755693        5.92192928289890        3.08741638735932     
   7.37817201443232        2.23595323263486        5.32026301977980     
   7.09560125501727        7.73386850045250        6.76227249908454     
   5.69614029725438        2.02976409071989        7.50275445549484     
   3.87321946382900        1.28337350122107        5.21281649220320     
   3.79859357695424        7.79217449629240        7.50213056515599     
   1.24430686859192        1.00648107637184        6.86473490368487     
   7.95556737310358        5.60288247586410        5.30859865996616     
   7.89095553393716        3.84694078080848        7.64779295090979     
   5.28025457756421        5.29527317739447        6.83668485768754     
   3.18619466096064        5.88988114085006        5.33131107400732     
   3.08404311294246        3.31464379892481        6.95705782628485     
   1.55094147867355        5.80739682916483        7.56027120911134     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.586065180280     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.556265401491199       0.353945986456618      -0.755698380284306     
 -0.363496439418703      -0.190747475440829       0.283093321085212     
 -0.162011822872047       0.169324890447547       0.173439786754130     
 -0.879475306018001      -0.893875330026546      -0.573243666952136     
 -3.725468495891611E-002  4.614600485563268E-002 -0.112602249801756     
   1.24929247511988        1.01427780302012      -0.720149624009408     
 -0.270507370840697       8.854752851591845E-002  0.416458745367453     
  0.733505014639809       0.390756497123296       0.395951352322642     
  8.809221014212304E-002 -0.472284484252702       0.679693683587330     
 -0.659488056679293       0.147104630084693      -0.872941985767345     
 -0.630937647842806        1.09667147551545       0.252560029656656     
  0.719246953068181       0.400182866631099       0.868577304955904     
  0.634596904272827       -1.55353418769942      -0.586000304226623     
  0.364411229834278      -2.678910543287527E-002  0.267044821539422     
 -0.648535520611091      -0.420415817241664        1.18697292759458     
  -1.15538191177026       0.108408413414657      -0.869249399190706     
 -0.205221226168012       0.235107876478787      -0.953694925974367     
 -0.330903693800341      -0.324101052112905      -0.146056771557032     
  0.495644699052024       0.311955043036941      -0.295104556564235     
  0.201978268184370       0.486822829691856      -0.164081754458670     
 -0.722247441918456       0.410048732835954       0.908441278695594     
 -0.347984847962482      -0.445959100599556       0.377671244941831     
 -0.462598975671042      -0.327513909190434      -0.251309234123781     
  0.297433347619808       -1.00475693076498      -0.398709631747521     
  0.456336769860428      -8.204207621154892E-002 -3.558046580223658E-002
  0.407828959771453      -0.411633700558857       -1.21532483876389     
 -5.805989291564268E-003  4.111046586163283E-002 -0.417607411757957     
 -0.280686901933370      -0.251848083504635       0.204197271058666     
 -0.705111804003159      -4.983503038487357E-002 -0.558300968712029     
  0.656956797872226      -0.372963789447044       0.997830953966365     
 -0.889730714631788       0.234439121023310       0.361987788446893     
  0.170339093449169      -0.124814009192868       0.962740521196762     
  0.357167468004094      -0.238561077581337       8.465181756112466E-002
  0.521306100362744      -0.218459684477729       0.196684240216955     
  3.525660043437326E-002 -0.478974774487109       4.647131051719569E-002
  4.480098104888725E-003   1.49848447942845      -0.252441276628921     
   1.15616983731297      -7.293857095793339E-002  0.662146782786131     
 -0.311926017352960       0.421115856942693       0.128423782706653     
 -0.187544365388111       0.420821886735604      -0.178038627969128     
  0.119839861964797       8.569016380354931E-002 -0.106634587475286     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.5041411362227       -2.57309979735370        23.9084711142461     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.63360744071615       -3.20644606843598        1.29332546776779     
**************************************************
     Configuration num.    280
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.278953796166859E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11855461301162       0.523586847340079       9.417089221734466E-003
  3.569931084624929E-002   8.18672831893783       6.654583735110098E-002
 -2.651483889764075E-002 -2.898101603722318E-002   7.62458389307673     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.75282008329754        8.08334782920207        1.55515312584701     
   1.83600100791595        7.75189199653860        1.49153278589547     
   5.79875639529967        3.96756350528595        1.47271584628771     
   5.34687348060510        7.53348918232202        5.32767278661401     
   1.72459661709351        3.66968044979900        1.49722652127190     
   1.00919130771418        7.20991277246727        5.39106673435638     
   5.24399509814153        3.46042224113692        5.22267651154493     
   1.22812047119129        3.02883787231407        5.23520895976761     
   7.55071255560726        1.83362939041382        3.34213208887228     
   3.54332242322572        1.47501457938378        3.36129144794974     
   7.64428522508520        5.88554468320153        3.37277868041339     
   3.43859733862420        5.55490716897809        3.43198543248703     
   7.54017826683994        1.93504846695112        7.30159975139075     
   3.38224774865145        1.45929169463819        7.10629819535450     
   7.59455005778590        5.86540624566264        7.17627957737593     
   3.50143909095313        5.57577107141934        7.24832551493952     
   7.78704826791633        1.29337610441892        1.53790530541449     
   7.26712134357877        7.73805061092798        3.81067862444734     
   5.62634667613817        2.00796002071670        3.08209816697814     
   3.09320570201465        1.67261658711345        1.48334649861067     
   3.98729212801865        7.74962795409883        3.01370989731966     
   1.40006331191666        1.16652413574601        3.56440021168772     
   7.25845235460843        6.15339992681897        1.47302924055928     
   7.88187320150373        4.07997073934463        3.06698918509015     
   5.32186605307917        5.32232631748776        3.69007133768889     
   3.67141306794972        5.24599819279697        1.56712181484411     
   3.11749520265540        3.34554466809436        3.73329950533732     
   1.59202993156762        5.92263629350448        3.06106005944666     
   7.37537702767570        2.25050990431704        5.29385265075796     
   7.09541069488463        7.72582328057652        6.76678509857084     
   5.68248716083373        2.06136431580804        7.49872869770522     
   3.85131441957782        1.27290285910475        5.20566655596592     
   3.82920216929430        7.78398927225249        7.50514764995201     
   1.24953591963912        1.01862044089222        6.88557851951940     
   7.95080208442467        5.63232307843797        5.31460957152706     
   7.87800204861885        3.85225070192890        7.64122396282670     
   5.30738167124691        5.28749080449137        6.82877357604403     
   3.18926666631442        5.91155667800885        5.32414497174269     
   3.08969981390633        3.31269935321363        6.90878000603325     
   1.54190370232086        5.80999789378509        7.54150964015250     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.677210399044     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.194816270730689       0.204059138382365      -0.602215566047603     
 -0.160580559002284      -0.205245704982541       0.437929747755968     
 -0.111498173744414       0.166360680047874       0.143810418676368     
  -1.02764985987005      -0.924418557458784      -0.539282845534113     
 -0.133510986588541       0.122256802620572      -2.758595501070885E-002
   1.43107697780580        1.00859978859767      -0.612105986951901     
 -0.353646595014431       7.592826520546737E-002  0.428751716192543     
  0.719465496715483       0.553117681303352       0.245921200247025     
  0.540205124542030      -0.287888101013289       0.615152933482184     
 -0.674253527603418       5.859398174837344E-003 -0.581964666262993     
 -0.487282873309427       0.680771282188798       9.617127191360378E-002
  0.303697663527395       0.511410002022642       0.647386574732792     
  1.393238477031552E-002  -1.21309845343297      -0.617905713429503     
  0.485293495637762      -2.823507320384160E-002  0.646544117199585     
 -0.488746272568388      -0.659573350654287        1.16343406598471     
  -1.12729590441588       0.157039334984957      -0.817225414630228     
 -4.698695342245858E-002  0.101202898090715      -0.888264447794101     
 -0.408564753054526       0.242092632252581      -0.307493802872780     
  0.250367320405319       0.192228646442153      -0.199860317929090     
  0.211476292168444       0.381978273610180      -0.702880084147409     
 -0.387172042376774       0.562741549788521       0.631429974978121     
 -0.761576503266392      -0.554761226821297       0.420829178392599     
 -0.644030953948604       2.859781839465722E-002 -0.362360348936802     
  0.248355719366510       -1.15684047308733      -0.204755751109647     
  0.544058398785627      -0.134029925414911       2.226189185072168E-002
  0.537874032314004      -0.425965534177903       -1.20074287290472     
  9.318378956527530E-002  0.320990614416007      -0.445301615556031     
 -0.229984442220375      -0.258081620772221       0.376155650739162     
 -0.643130722692835      -0.247956662208841      -0.314407642664085     
  0.592026701929652      -0.120634198790865        1.01990535653891     
 -0.493425243795038       2.312250342397627E-002  0.233192841464291     
  0.311029798878102      -0.200502230752618       0.897108007315490     
  0.234328533351987      -7.934026820471542E-002  1.297592311318494E-002
  0.544984529282753      -0.305110153542822       0.100262668582328     
  7.906731009377069E-002 -0.752784018446646      -5.114561607068613E-002
  9.141091320505410E-002   1.39209422732541      -0.313680629794334     
  0.847494493179782       1.580825160137383E-002  0.668798837643603     
 -0.223611232130641       0.333371542742423       0.153276383945458     
 -0.192216512829624       0.378253852069689      -3.489129655113404E-002
  0.285233525737509       9.259547417264054E-002 -0.136131561539595     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.6570789248560        1.14281692633624        25.7056336048179     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.47567728416007       -1.91648175885936        2.35184300882810     
**************************************************
     Configuration num.    281
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.278459131410043E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08572993958444       0.182086119691316      -4.059087484867255E-002
  3.440879897795347E-002   7.86656574608937       3.343097259019118E-002
 -2.754388781687794E-002 -3.010577803533866E-002   7.92049630043690     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.90936371323920        7.33341148787460        1.52695410264251     
   1.96096382082518        7.17255616794820        1.51259406837901     
   5.98949753688531        3.33336462056879        1.34299870246868     
   5.57699836518358        6.96123154287388        5.51351713614399     
   1.82505453373519        3.40359774905747        1.48892550748040     
   1.37120571714647        6.90512248897212        5.42668028314649     
   5.39113227640820        3.01411330659070        5.31759961067025     
   1.54480497523474        2.90152094834368        5.38765035909722     
   7.67092625574219        1.22971215545432        3.46448887556626     
   3.59279253942003        1.22245353769818        3.35044090954633     
   7.69424476807087        5.18590282368288        3.42101443881893     
   3.62549221474317        5.25894667693853        3.48208373879711     
   7.77491744274125        1.31961153214554        7.35845436616944     
   3.61994985357358        1.22341376639508        7.33788198601397     
   7.62914922600358        5.12696758992837        7.36031268866616     
   3.77597300627402        5.18500663099041        7.37005968144835     
   7.97077698937003       0.840702965779581        1.49325150851974     
   7.48829360094855        7.04711909053883        3.85418542451581     
   5.65540931371257        1.57935933911959        3.04888952563676     
   3.21603153148780        1.63103870598841        1.39995622691906     
   3.98507435663327        7.15636886858679        3.07029099046742     
   1.49269086925602       0.720739939642717        3.72756383443909     
   7.39951893041070        5.49271089010882        1.43568806845199     
   7.96454177544376        3.27033976851837        2.96425778800303     
   5.43936140931222        4.93330541683028        3.87741218368361     
   4.04224073219680        4.96800196696864        1.36636191663709     
   3.33209462885647        3.06568764744931        3.59257421684283     
   1.78277410530738        5.31218291813378        3.11931469991169     
   7.51691438180318        1.63832125114018        5.43855490022359     
   7.40227647402594        7.02399427358894        7.09677716352351     
   5.77869840152450        1.62351069047880        7.67585674576136     
   3.99405187769447       0.956887743189837        5.24059603020459     
   4.15488203199460        7.27573970962237        7.68521930645390     
   1.65993467200917       0.881575073850791        7.11164561441880     
  3.732998646871587E-002   4.76738854045880        5.48260272522318     
  7.482245586138659E-003   3.06591535176857        7.68263542857866     
   5.61082030655268        4.81288640513256        7.05214416290390     
   3.43353634755041        5.60953935622674        5.54707326131379     
   3.47537238268283        3.05547931610562        6.82964296273788     
   1.96829804812640        5.33315470237962        7.83438356155108     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.175234996321     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.269531401223351       0.164588480696686      -0.625163866664116     
 -0.309130604907230       0.238013303561317      -0.670113102359999     
 -0.811976549722657       0.278292071474965       0.561670974322593     
 -0.290865189731544      -9.708250200830482E-002 -0.308324146589711     
 -0.172597980071133       0.482406189732676      -0.414314641620355     
  0.360615235802346      -0.270775041833227       0.801716359884982     
  0.414490094508340       0.139639578191148       8.586737835690006E-002
 -0.124731677727732       1.460746553476563E-003  0.111071341419871     
 -5.602420558179550E-002  0.434254661010431      -0.850608056717023     
  0.515162031636405      -0.391174960418324      -0.297173835345160     
  2.250869690742700E-002 -0.448681363251681       0.158507652521798     
  0.936437081147540       -1.28860015689230      -0.101625067627143     
 -0.538329426111227      -0.931042910523768       0.718487050821201     
  0.972001446982189      -8.794111471049970E-002 -5.498779389635859E-002
  0.890305560149754       0.463560096941738      -1.645735199778021E-003
 -0.524333427046066      -0.420178012384343        1.10416954149564     
 -0.182208541636694      -1.424773965861269E-002 -0.372305952642676     
 -0.656944819730749       0.152022324768313      -0.201054016888474     
   1.19270162454305      -0.417389233774539       0.247388746638015     
  0.582605471948744       -1.32504731539199       0.268085862935349     
 -0.250456507022708        1.07720736879146      -0.189488185991440     
  0.349608766054901       0.562794887050716       0.131538797714015     
  3.264786506698721E-002 -0.373529293521263       0.289747196169354     
  2.484758726306896E-002  0.624430477458095       0.618599853864856     
   1.13265708204502       0.153843264329227      -0.213052643799379     
  0.571316561374683      -0.683746198643471       0.437856862254842     
 -0.484028433679239       0.761512845986473       0.923163792261542     
 -0.545796176918598       0.534221269573912       0.287101875829612     
 -0.213217476594244      -0.100237048664068      -0.911005539431547     
  0.215230211766888       0.428562130040591      -0.159498252534726     
  0.259938638270961      -0.500537675620416      -0.350953020555481     
  2.326417028254982E-002 -0.136354730295377       0.607929718873832     
 -0.208375370019350      -0.128886199061753       0.318083085812430     
 -0.907938536568751      -0.363823435410185      -0.378664601217116     
  0.143277935079303      -0.276951811858850      -0.650613882520447     
 -3.793614350239469E-002   1.04061426306883       0.427889077156479     
  0.524156483124125      -2.168763249973918E-002 -0.329384684248978     
 -0.466908849051255       4.914235808263501E-002  -1.09697361950117     
 -0.622323518173113       0.353275452798416       0.354561935012254     
  -1.55211270165678       0.384045161308034      -0.263297557912813     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.15229829213463        30.3368678386254       -11.8695512116281     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.73693923959466        1.35825797731537        7.15915615091636     
**************************************************
     Configuration num.    282
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.278459131410043E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08907765011088       0.181541155872140      -3.873933656335575E-002
  3.448397676725026E-002   7.87309725346456       1.999139627252437E-002
 -2.751923163589819E-002 -3.007882855323287E-002   7.91340619058938     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.92018098645020        7.33538644102989        1.51522270739844     
   1.97151605604151        7.18595979979961        1.49951130488697     
   5.99765954168366        3.33039170342310        1.34688909659501     
   5.57981765572894        6.97256094159138        5.50140259722294     
   1.81785081275135        3.40911659543172        1.47780791535205     
   1.36981185991603        6.90049866871206        5.41789505707587     
   5.38876693533405        3.01093595657505        5.30513701116996     
   1.54831128940467        2.89800636613430        5.38090538680341     
   7.66992247031524        1.22340448229182        3.46273384079829     
   3.60601302198797        1.23811128289553        3.33281522739737     
   7.71141425716243        5.16880737433245        3.40809363584204     
   3.64443594199942        5.26374123823183        3.46785266930720     
   7.78053070738777        1.30595458673568        7.36199794731882     
   3.62931639178789        1.22657008273684        7.31107340578066     
   7.63941421012351        5.12521901258022        7.35212955067913     
   3.75045918445775        5.19145100920749        7.36043295425986     
   7.97154054716729       0.833682144496343        1.49860217460224     
   7.47944014867722        7.04492028764421        3.80270026261137     
   5.69841735343130        1.55950948536748        3.04905006868607     
   3.23632525266833        1.59491637041894        1.38757757990815     
   4.00185281950380        7.18123369055013        3.06861929496170     
   1.48091684888525       0.733038163378700        3.71537546471598     
   7.40857533734097        5.49301159904488        1.40254206924183     
   7.97397998742397        3.25871855601259        2.97051787794758     
   5.45836387394855        4.95033674230478        3.86943044548975     
   4.04374745159899        4.98526032119341        1.34102706319034     
   3.31664151535657        3.05195983079274        3.59123325045950     
   1.78435924004643        5.30498992794712        3.15192204461660     
   7.50787890979399        1.62773635270838        5.45078961078595     
   7.37332774166183        7.01290766669242        7.06306082777846     
   5.79619645778602        1.59920647770067        7.68866844456643     
   3.97818016259555       0.951685191427645        5.23574974782499     
   4.13462740956435        7.31554949081810        7.67675757329844     
   1.67987742262145       0.893764013037248        7.06796222659789     
  3.328517909244522E-002   4.75353355237718        5.48245482562383     
  2.134633871430522E-002   3.07880572586510        7.69170098976031     
   5.60208029308368        4.81776974029444        7.04941744247414     
   3.42736822660637        5.62225707308072        5.53757537582085     
   3.45685005732158        3.06541118322168        6.82435483362428     
   1.97629601478949        5.31125760904298        7.85049837882854     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.269435516639     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.374662560472138       0.115973966159302      -0.631880658555702     
 -0.219093505938144       0.205812072611643      -0.459808351694451     
 -0.810626545844941       0.311865724202886       0.340952622987436     
 -0.364721303552012      -0.180419453185113      -0.373994570788416     
  9.975895031543945E-002  0.206423644177284      -0.306901945097286     
  0.327902505097306      -0.149027432220125       0.473424997875850     
  0.453622547844895       0.270727928498563       0.270081650682001     
 -0.183863201752630      -8.079678234364127E-002  6.523756657578024E-002
  8.779287596880643E-002  0.366215333405916      -0.758644977043835     
  0.455196928442105      -0.859253748696708      -0.192046593873057     
 -8.487495744360278E-002 -0.108410385971215       0.198337326206305     
  0.669370704422365       -1.08076724195182      -5.476880579765146E-002
 -0.472862662209182      -0.707615615247033       0.625101074276242     
  0.842174561575301       6.184631604308968E-002  0.102575265212748     
  0.650371873421420       0.432754044269350      -0.102263314286392     
  0.280548948948560      -0.497189804554417       0.909613345458636     
 -3.442486374276373E-002 -9.654374965000349E-003 -0.572774574184852     
 -0.499868787170859       0.101520001845920       8.959637745450550E-003
  0.914185980468522      -0.214508825823239       0.309938707263815     
  0.340725320506964      -0.858334444700384       0.302342381151668     
 -0.332981652046670       0.835957367709755      -0.268809087031567     
  0.333003229654328       0.374899827121536       0.253811330827144     
  0.105162272030375      -0.488639689046896       0.478413205012289     
 -5.938043318292579E-003  0.638401378339503       0.518182484906207     
   1.03539885782964      -6.123206585926329E-002 -0.251879062840575     
  0.612423535865733      -0.734727559345008       0.870719458629278     
 -0.257607793284164        1.04926083456867       0.792412332513589     
 -0.452395965876722       0.585949232261307       4.633005314659759E-002
 -0.239538716732041      -9.202175954858101E-002 -0.997459903111969     
  0.491160891524973       0.447934272412017      -3.380009590720164E-002
  0.184391997044571      -0.319425817306874      -0.390897935882485     
  0.165752101747456       1.605590456389592E-002  0.603003608367762     
 -0.147123781884579      -0.540222906870127       0.257462229118505     
  -1.18648380409366      -0.473328311364086      -0.179913030541104     
  0.147404286176099      -0.165152934846131      -0.634359123061009     
 -0.126504605134729       0.831402125039048       0.385912792367316     
  0.444811239046020      -9.341492430569616E-002 -0.415949556390352     
 -0.460165811450977       3.881365703158301E-002  -1.14968551759601     
 -0.406764159395437       0.228167982809380       0.297632806120159     
  -2.01423719603749       0.610969351456807      -0.329128404824171     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.64579509831054        28.9659456226674       -12.3459986619338     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.10751740317126        3.69877836547016        8.40773887513479     
**************************************************
     Configuration num.    283
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.278459131410043E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09252655286172       0.180567102235825      -3.555240448658803E-002
  3.456606885459050E-002   7.88085768846414       6.112384900152142E-003
 -2.749147251999331E-002 -3.004848752848342E-002   7.90542380348802     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93068410435247        7.33808866554484        1.50237731899801     
   1.98034092637441        7.20135428040839        1.48554163488892     
   6.00431609085493        3.32693398261570        1.35165704969432     
   5.58135531291975        6.98435652976645        5.48833843558359     
   1.81104356065985        3.41500412112849        1.46594419335906     
   1.36836913630591        6.89659958889489        5.40920144619907     
   5.38788440092823        3.00864584134377        5.29301737789804     
   1.55172387707408        2.89472035441834        5.37398035973416     
   7.66937832977159        1.22009313370290        3.45982927925766     
   3.62060238392737        1.25088618838738        3.31336045571884     
   7.72868247225268        5.15139660645124        3.39636633832892     
   3.66688543989486        5.26318981470915        3.45302202532269     
   7.78346137091098        1.28901446975632        7.36945491720661     
   3.64219781292591        1.23024002578102        7.28396103110572     
   7.65318536626824        5.12592526331989        7.34396971877188     
   3.72457538288226        5.19562031960558        7.35376469409345     
   7.97250930910469       0.828572621759702        1.49584262421042     
   7.46349798965696        7.04640909332717        3.75131574488787     
   5.75643466806860        1.53944371830822        3.05402873659113     
   3.26477228935851        1.54442505732702        1.37924076916647     
   4.01511004314314        7.21725411111436        3.06328460793108     
   1.47560083527397       0.749270144975167        3.70776671501301     
   7.41981227940558        5.48731024267018        1.37583706974051     
   7.98209974204520        3.25602243698485        2.98845908065914     
   5.49281771742664        4.96427460446306        3.85714066428555     
   4.05715090167902        4.99471084302455        1.32749639488599     
   3.29848928892029        3.05545266218747        3.59997641989617     
   1.78019644830755        5.30857142444181        3.18776123893776     
   7.49519116788203        1.61456929359346        5.45176887985165     
   7.35454439305426        7.00921244752247        7.02959232999210     
   5.81238070561587        1.57219370211477        7.69521780110696     
   3.96236157220832       0.944727396470973        5.24078708036188     
   4.11077133286701        7.34776714029223        7.67365560496706     
   1.68570507168687       0.899554329065308        7.02082567191357     
  3.099575591814011E-002   4.73986895324559        5.47252590248526     
  3.487299203470812E-002   3.09884821170717        7.70429893316839     
   5.59935177050306        4.82213079394603        7.04251476370746     
   3.41519198342654        5.63638541631808        5.51654932303467     
   3.43167969529215        3.07859342240060        6.82343260572418     
   1.95116393092491        5.29756433737178        7.85935471435118     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.459326920674     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.442623783115523       4.109828764216290E-002 -0.599260955898522     
 -0.164406271010740       0.196550696390067      -0.249202486958026     
 -0.737174855481614       0.342881238220583       0.158079998806128     
 -0.408778059480622      -0.251234178447754      -0.455862552787282     
  0.316929804760850      -4.440847826514208E-002 -0.136429107045659     
  0.263291440984731      -1.639620604297232E-002  0.140644797020959     
  0.502409760105570       0.381900937574837       0.423130030271251     
 -0.295684666537560      -0.166047853670826      -6.549211674980485E-003
  0.388127647032165       0.246703731643357      -0.623316612959489     
  0.358937802338744       -1.07539705110466       6.161330304798877E-002
 -0.202999379881497       0.327501316844064       0.274743368501775     
  0.363170996378921      -0.808279122308211       1.380055308622505E-002
 -0.386046140216048      -0.442232819089941       0.366916781293704     
  0.585490039245596       0.152636334606458       0.267958224973751     
  0.471127319879786       0.450682773837241      -0.239866378466826     
  0.759764078762603      -0.505290148624085       0.612314067057907     
  0.112459734908367       2.859968227414247E-002 -0.678139802009519     
 -0.328175648271278       2.418331716987012E-003  0.187351138745258     
  0.408433693548875       1.539506767971542E-002  0.308447276694995     
  6.909819518928739E-002 -0.248184636201568       0.299766019783003     
 -0.345641359018491       0.442416004500638      -0.320664712269390     
  0.254164609503660       0.211158959894341       0.301155405111450     
  0.103532358479140      -0.524060409237925       0.647886909617516     
  1.137220061900754E-002  0.556861253133970       0.324820693452892     
  0.755726503178161      -0.228571109307420      -0.293063261655104     
  0.481735435036746      -0.728916366736576        1.10672096784297     
  3.459768032583872E-002   1.02713441151091       0.557497636262202     
 -0.217321722216447       0.566204492804107      -0.244627109371828     
 -0.266390490717670      -5.541850898199070E-002 -0.879463379851788     
  0.676244891260246       0.398908206507597       9.983763219086547E-002
  0.132722359127823      -0.126405487857959      -0.383190563377626     
  0.319004495360020       0.185194896647362       0.486878796890896     
 -6.461286727259505E-002 -0.909428233092988       0.144130810923050     
  -1.29342953580565      -0.511605541342923       8.768764505396796E-002
  0.112027171245278      -5.915338560216846E-002 -0.536293639248247     
 -0.241265636395141       0.468099388898371       0.299991029203390     
  0.235172431517000      -0.132420483196723      -0.452123741542147     
 -0.316580117091476      -2.957050580055334E-002 -0.980568754983649     
 -0.149518622929380       7.651727141995476E-002  0.295183231605780     
  -1.87427644575934       0.739602286334741      -0.389341000728234     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.25641141804417        26.1773414123362       -15.3476995484361     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.77688982372103        6.09483485483642        9.32599958461770     
**************************************************
     Configuration num.    284
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.278459131410043E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05523454836110       0.129096914222716       6.834244046408536E-003
  3.502812538244287E-002   8.06905632963226       0.111260363792985     
 -2.724396931160860E-002 -2.977796374985156E-002   7.83425199751713     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.88154264332050        7.23629893755099        1.63023623391017     
   1.87280876984022        7.10401562891118        1.75701352018596     
   5.99874325288470        3.23194149195588        1.63625936842719     
   5.56418912627886        6.93152183922727        5.69456369083572     
   1.97365138214898        3.26182100451616        1.58758543572285     
   1.42058583665383        6.77344895833864        5.60203099690203     
   5.36498778657305        2.88707506125311        5.56984597649328     
   1.52256741189652        2.65740408596759        5.53766017664307     
   7.73473679650577        1.04289328910467        3.51997788498884     
   3.69019413140122       0.957427345130201        3.57170393039241     
   7.71278678996857        4.99005045745756        3.65385433256896     
   3.71192032796356        5.01230095969685        3.53969332050700     
   7.67372569435588        1.05279049762922        7.44446594575883     
   3.64074308073525        1.01174835478490        7.47632859022094     
   7.72334424048878        4.93297147966869        7.41725622381042     
   3.77177521028454        4.97094214023984        7.44915924846768     
   8.00108942143788       0.619939080632637        1.57310332357405     
   7.32021134578827        6.81170477344403        4.15202687664458     
   5.78367530772185        1.33240083247906        3.24147722493086     
   3.19779051073674        1.21151883476273        1.64686180824714     
   3.96562893773372        7.14247763758701        3.29583541504032     
   1.51573096384609       0.464638721616456        3.80158138068750     
   7.38756624452854        5.14512122275515        1.59787926985920     
  9.448641960740778E-002   3.09761485554339        3.25194133555339     
   5.63334475671127        4.58477837746659        3.94760412067149     
   4.15311378820693        4.79793115973553        1.57926592993664     
   3.27048130078043        2.88943249957319        3.79332355462756     
   1.88997893329777        5.24822908202748        3.07333769393019     
   7.34541761631741        1.38471613142373        5.46097849182393     
   7.43513976496717        6.92392240905024        7.23071820559892     
   5.76452134369783        1.44669707333320       2.887585237674310E-002
   4.10420120694366       0.829310179617607        5.42053835783398     
   4.06978470573727        7.09094662936587        7.86238086773792     
   1.52399725436603       0.589112538239960        6.89906468900992     
  0.162658764269587        4.62070883135275        5.53546010749833     
  1.172977996596396E-002   2.95979117571041        7.84963465613360     
   5.74961670867100        4.78148849373365        7.04060822682111     
   3.48528432641816        5.43376926354258        5.49468431124053     
   3.32776960869564        2.83553863765704        7.26260730765557     
   1.81063517588105        5.21093871668653        7.70895022803320     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.357113730206     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.122408541574981      -9.959707186846303E-002  0.574933481589647     
  0.590956725461108       0.657650406124447       -1.02103896266165     
 -8.842820112432946E-003 -0.504637441842428       0.542078537052708     
 -0.112573201807890      -0.211014440083398      -0.881410516326932     
 -0.867198470185534      -0.212311885516131       0.242513983871185     
  0.150179323141680      -7.336662050991845E-002 -5.271871671534526E-002
  0.877731472229941      -0.226037104234528      -0.874131342655290     
 -0.241556867977293      -3.709098068134307E-002 -0.661200229135314     
 -0.923466905763423       7.317361491533462E-003  2.402122706462194E-002
 -0.357818285623638       0.258298644220830       -1.44088401170874     
 -0.216730333780860       0.390173874073530      -0.149226095861529     
   1.26950657356052       3.905857084786533E-002  0.473552949151412     
  7.385367829592343E-002 -0.240994607079652      -0.168572712525558     
  0.161864147803272       -1.69641527886295       0.642887267485521     
  0.460835154543638        1.00690533356370        1.08063501466595     
 -0.658768031260870       0.887554890477196      -3.934047968428705E-002
 -0.511210651759835      -0.104379613153703      -0.147660390142057     
  0.547532643453107       0.454809877273010       -1.09762285314959     
  0.585744742992752      -3.387696357741599E-002 -0.470422047787489     
  0.196088928009383      -0.223044139183993      -0.690352372084115     
  0.547885216359771       1.458817126196093E-002 -4.638200167689610E-002
  4.103192488790787E-002  0.208234103799588       0.387159702862840     
 -0.116788847560584        1.36012722877103       0.216890194755881     
  4.246594893667540E-002  -1.21721021315659       5.339834552166250E-002
 -0.514362972926458       0.230669027885214      -0.476448037824342     
 -0.169084548131056      -0.439174658078928      -5.178498586061378E-002
  0.211080573208613      -0.128554663373158       0.538933966670754     
 -0.543713443871865       5.505221152865616E-002  0.789281290120433     
  0.129538515305942       0.226162805537067       0.658747578995530     
  4.313977094906961E-003 -0.106887529634649       0.172221476577868     
  0.479926902724582      -0.722043573245197      -0.533982997147733     
 -0.366459057447554      -0.246264976500891        1.33042128619666     
 -8.524530767769514E-002  0.979096064757157      -0.209223974835377     
 -5.916292506534111E-002  0.386335720552671       0.940833928039846     
  0.126515721981604      -0.421601677239144      -6.918926142199862E-002
  2.651381987460147E-002 -0.133950553744472      -0.584760034928656     
  -1.14111196744611      -0.492432258296672       0.498588100906447     
 -1.951961118422143E-002 -0.413981087280584       0.392539083182000     
  0.182710891971036       0.829571444354998      -0.487716868367184     
  0.322396312579253       8.067246657146371E-002  0.511016394947419     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.3682148089011        3.20226334512985       -17.3111613955904     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.2710776581124       -10.6019999798167        4.84095641028966     
**************************************************
     Configuration num.    285
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.278459131410043E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05279296951654       0.134784595964395       1.094626391848573E-002
  3.505282532034616E-002   8.06938366839853       0.104538537900252     
 -2.725147553797544E-002 -2.978616813939245E-002   7.83641048140925     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.88429926600388        7.24048515941349        1.63269905376976     
   1.87672508271376        7.10631865069958        1.75670268194693     
   6.00226955720355        3.22979462575003        1.62930715347312     
   5.54478574863739        6.93008966137563        5.69697136453995     
   1.97416928309159        3.25952012191191        1.59146856676249     
   1.42072359437062        6.76790868921841        5.60914360747458     
   5.36195101393725        2.89956116674505        5.56543719302069     
   1.51514073013161        2.65655806739628        5.53838079238570     
   7.74098389976260        1.05787608254990        3.52774812259767     
   3.69785008192251       0.949288108036303        3.55118631492394     
   7.72365774074767        4.99649032170832        3.64254280268016     
   3.73313385075533        5.02319756885064        3.54764655487512     
   7.66949202587108        1.06174784584882        7.44691876772659     
   3.64984490307168        1.02442799727369        7.46859051311272     
   7.72751164381427        4.95194518171283        7.42602846959252     
   3.74355672272958        4.96373778069351        7.45474030026516     
   7.96246224958921       0.602193955312732        1.59651983690833     
   7.29672967863179        6.83037043269407        4.17925772377380     
   5.78772036886843        1.31722850275881        3.20743221322302     
   3.18753286819332        1.22803363959244        1.64968449623938     
   3.97257068844873        7.11432685151728        3.28213346238989     
   1.53509641024924       0.464928984567623        3.82669579257348     
   7.38314795124495        5.15480054238100        1.60425314408456     
  0.129881677418269        3.04678991205050        3.24928599680991     
   5.59923715017487        4.60641727022853        3.93532865063704     
   4.14493992274783        4.78743561325725        1.56650596649944     
   3.27666741510665        2.88821477832214        3.80016015154965     
   1.89412529574922        5.23101466290096        3.07926779493914     
   7.36386489185665        1.38182854183534        5.45041975740626     
   7.45173265501288        6.93151412223122        7.24874752324803     
   5.71534343464241        1.40094152140400        7.84263015871115     
   4.06255586799524       0.827081304655773        5.41483487321388     
   4.06443666965291        7.07548875346041        7.88874501454275     
   1.50255952053055       0.584533285928500        6.89221295573210     
  0.164241693023819        4.63231375831581        5.55808666668827     
  3.888510971984209E-002   2.97056750566199        7.85288931170762     
   5.71810659454478        4.77554613461428        7.04934744967826     
   3.48419754583589        5.43837968297287        5.50172319159590     
   3.31181663734713        2.85875287503797        7.27039810278449     
   1.80554848643494        5.22290613283322        7.68282933223700     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.436043610513     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.111171413282360      -0.126598808188255       0.552197457752156     
  0.548125950088182       0.575810122139514      -0.953331403125253     
 -0.100395898074995      -0.496175279309799       0.441118748996645     
 -3.174872681598843E-002 -0.185815892641131      -0.689111244657198     
 -0.744305853297554      -0.143447268649518       0.282086555945510     
  0.133956227698668       4.423072900199584E-002 -0.140273043680577     
  0.730652460421587      -0.334297471389672      -0.837422132910254     
 -0.104799709419011      -0.106333819951516      -0.681727731503627     
 -0.790344300391642      -0.212675843157631      -3.678919266574003E-002
 -0.452617646710537       0.394966022557976       -1.08793710265538     
 -0.130462208338067       0.220239867701116       0.112465125096921     
  0.677177975985269      -0.105075185399410       0.212635825573787     
  9.078492734798314E-002 -0.356786597470456      -0.186254551590114     
 -4.111864859082948E-002  -1.73421206561033       0.746425283884126     
  0.298731810586198       0.908206737387450        1.12425122232423     
 -0.391711999794865       0.987136313279435      -9.208973328701948E-002
 -0.219116585753573      -6.643224132742005E-002 -0.240858376316313     
  0.715939863419272       9.129815885683627E-002  -1.29288867664464     
  0.450721365915739       8.023021738410450E-002 -0.270039638554309     
  0.261436931862775      -0.432349210247101      -0.709151001718432     
  0.482230273356190       0.277824268046929      -2.696193751513433E-002
 -0.131979899676060       0.171075057752841       0.123682141795869     
 -6.003343366864265E-002   1.20995750736976       0.303018830393236     
 -0.346250504804109      -0.432603175810820       0.183557365388578     
 -3.688227948320576E-002  5.074190230517139E-002 -0.346946006779731     
 -0.154971167211284      -0.506632213188309       5.611119839658244E-002
  0.318837680189831      -0.115760440286052       0.502660675434434     
 -0.530672883607009       0.257983347586980       0.728520087197123     
 -0.139699498211421       0.404763927284711       0.729826339433130     
 -0.207173274825040      -0.150143345028703       9.372209785057374E-002
  0.617219525761247      -0.497433302400529      -0.483886832713100     
 -0.100146125053196      -0.200861353571290        1.25401312839617     
 -0.160987134144161        1.09344902071275      -0.377901776073706     
  9.365764179297341E-002  0.488141025739491        1.14098881472644     
 -3.723301019715158E-002 -0.536249427521798      -0.546061972354767     
 -0.200460363354825      -0.268887336275161      -0.579984263125178     
 -0.872515643291137      -0.507348283907407       0.442766811800411     
  1.292478378191247E-002 -0.419156377354265       0.377983864636496     
  0.318668814873878       0.618539361912518      -0.578111557002553     
  0.352667480539520       9.669319894770470E-002  0.737433422902350     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.6210789394562       -2.81075714062361       -17.1615376866399     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.6809694185445       -10.7619525097425        2.69305394556892     
**************************************************
     Configuration num.    286
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.302145157061517E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04953693576336       0.141406011527679       1.591253505405717E-002
  3.508052109411797E-002   8.06982458188539       9.709510514424211E-002
 -2.726169499296639E-002 -2.979733811822037E-002   7.83934917895283     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.88636198620570        7.24460877118302        1.63590621855520     
   1.88250866685431        7.10904596370410        1.75447079708026     
   6.00569332162178        3.22789656987127        1.62379459422007     
   5.52460042177494        6.92986384473993        5.69893113394518     
   1.97213862111784        3.25725940567456        1.59646558616937     
   1.42041392151161        6.76243616709269        5.61770534602169     
   5.35930937701966        2.91252512501676        5.56040715831491     
   1.50753388718790        2.65540346930467        5.53810956288567     
   7.74240152597315        1.07245863993976        3.53642554387380     
   3.70360318855924       0.942344646293623        3.52597740785863     
   7.73307266068556        5.00478433742487        3.63158645909936     
   3.75760318601159        5.03340655651019        3.55602005362634     
   7.66463126543669        1.07067322103423        7.45207572980405     
   3.65648300579741        1.03053963342239        7.46464825438504     
   7.73129662963499        4.97605859883052        7.44023510618663     
   3.71293987087192        4.96222623979255        7.46173777244051     
   7.92028007653205       0.586299454219187        1.61811134122819     
   7.28421507253238        6.85628277203795        4.19021425985020     
   5.79294129610690        1.30324436289233        3.17149987085668     
   3.18435699530955        1.23915863445972        1.64498567371642     
   3.98705156617844        7.08825073402073        3.26721382085042     
   1.55243966956506       0.469642734677220        3.85314472174272     
   7.37465719437964        5.18488000112420        1.61841395275946     
  0.158688810289503        2.98571258145963        3.24877393154039     
   5.56449304536990        4.62578197269623        3.91774991432253     
   4.13138408337698        4.76961875893432        1.55292714727917     
   3.28878396753306        2.88573733489765        3.81398865828250     
   1.89098765229625        5.21653823331776        3.09643147275771     
   7.38085957710813        1.38533524799922        5.45158472580106     
   7.46209402029946        6.93958462804896        7.26806738069905     
   5.70583280586692        1.38099007786148        7.81562775991683     
   4.01986794871696       0.821964929950128        5.42256431946967     
   4.05757394010974        7.07828465163918        7.90804808319422     
   1.48259785690877       0.587618043970222        6.90253986889564     
  0.164890778988190        4.63639818399435        5.57272327353475     
  6.661618575577666E-002   2.97361405680399        7.84644258224403     
   5.67651808426369        4.76209888633263        7.06418103526132     
   3.48200883742537        5.43653741544946        5.51281502089294     
   3.30087484540259        2.89247624879416        7.27086844573939     
   1.80474008793466        5.23825851708102        7.67039583447159     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.535824062521     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.784626765447544E-002 -0.120648642535241       0.505723886913063     
  0.444318815836043       0.471489445590022      -0.845217083869325     
 -0.177065285081031      -0.476600837139526       0.263545345540354     
  6.282073822698511E-002 -0.133474066791373      -0.544028985451955     
 -0.583842035528051      -8.281860183347985E-002  0.284636799775285     
  0.113215349289170       0.214283329344578      -0.244885649286500     
  0.548229016739685      -0.460393264137479      -0.726568923749107     
  5.860015430837628E-002 -0.187884545597159      -0.651824609686912     
 -0.628122692361514      -0.473747036798189      -5.730171749053662E-002
 -0.477568631601923       0.506520610608054      -0.516930547466661     
 -1.336068842014353E-002  0.135583842105043       0.326502177368569     
 -0.201512760287384      -0.222666376845478      -6.258939428504265E-002
  9.935682294312316E-002 -0.436258701926621      -0.189849194998316     
 -0.238065981498827       -1.49051755603175       0.734770636600879     
  0.135657238281300       0.671112898673002        1.08176950955443     
 -5.443529098748812E-002  0.972933020769221      -0.147747181945202     
  0.140777330325346      -2.191315252713367E-002 -0.306856890127986     
  0.751411312975946      -0.159027484685860       -1.30136276057996     
  0.302381805029434       0.205961622668519      -4.129588181955796E-002
  0.282476733148133      -0.547547688286966      -0.699461775180654     
  0.369373549588216       0.521900289262167       1.732867450939099E-002
 -0.287105553119942       0.103912146158469      -0.122717311138972     
  6.623057749708795E-003  0.875590863970236       0.278309944350431     
 -0.671975094949476       0.256553280441038       0.194154606165515     
  0.627404291535890      -0.111067653652855      -0.171432832609861     
 -0.143779415623019      -0.510373691412879       0.164828484505594     
  0.396889372838026      -0.107299585722977       0.374229696221732     
 -0.446278664903973       0.430054759699243       0.609230781715929     
 -0.373068282397906       0.498435394833184       0.664739415479152     
 -0.364056511338260      -0.185586070990251      -1.799710309954096E-002
  0.687762448005997      -0.241615927113754      -0.347384521058138     
  0.147666723538265      -0.183123943546763       0.989315750387834     
 -0.232910061372988        1.01389214210281      -0.497837034982446     
  0.220913516005205       0.457262593036893        1.21170302908543     
 -0.204094644249699      -0.528324236819111      -0.809281817527266     
 -0.425373369050918      -0.209347938229491      -0.458279889664954     
 -0.541566514492577      -0.427513761513238       0.370507651241217     
  4.007194341562838E-002 -0.350843029747409       0.342580526697393     
  0.426546702773148       0.206879589862520      -0.582421428860636     
  0.292249993329166       0.147452607192837       0.918341898472681     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.5035384346404       -9.44361483133677       -17.9788712210875     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.8274680511208       -10.6487675161861       0.873270983473399     
**************************************************
     Configuration num.    287
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.302145157061517E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16351936693777       0.522934642467399       5.674080168898916E-002
  3.565518800572251E-002   8.03290919042501      -0.115764990422577     
 -2.681910542965357E-002 -2.931358275927935E-002   7.71207851019377     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.55107010894662        7.59689791751081        1.26455781727165     
   2.48523489973559        7.23356928810267        1.35190657230738     
   6.57393633137224        3.39438935541495        1.49958892752131     
   6.05642561268061        6.92496230328010        5.33342447566506     
   2.24026303758027        3.23991494894579        1.59257175745491     
   2.04289590218006        6.72019365440461        5.13236631273845     
   6.00246023841549        3.03634945792955        5.34673703618012     
   2.09537922565227        2.67991183099411        5.36060002169938     
  0.164418960889326       0.766735630937881        3.39976844270248     
   4.28079889274790        1.08467867701375        3.33615654448955     
  0.166927666483933        4.92764280718618        3.26170623682182     
   4.32477799734026        5.13260830928276        3.31108814133875     
  0.164347512870489       0.780754039903738        7.16779865951437     
   4.22351088464183        1.16622429921204        7.30275835409886     
  3.951153871010411E-002   4.75051986577797        7.12876928080384     
   4.18160755111678        5.05515466005592        7.30434593071216     
  0.486768398063800       0.588803333917658        1.47701819422034     
   7.78950537110270        7.28393212608457        3.74419211005948     
   6.46346068611352        1.52727396069031        3.12455648349348     
   3.98099831500279        1.34640191132334        1.48881785649978     
   4.78056024470315        7.28590813916014        2.93942545752842     
   2.10657621016679       0.602792304612789        3.68270882686151     
   7.72562376567820        5.51767987870579        1.46551735476606     
  0.558923472056117        3.08016257018197        2.97936045394918     
   6.21768622695206        4.82479165030920        3.66440507719488     
   4.53852319984140        4.77689887995670        1.48480699717643     
   3.82683329105275        2.95987506335596        3.58336354176813     
   2.36304601069937        5.48603275174712        2.95245396296655     
   8.11683546009436        1.88836621721318        5.22188504166440     
   8.00984483631728        7.15139116300969        6.98030552963186     
   6.42848076328420        1.48962455285645        7.49679666536757     
   4.46628265922091       0.954277392731892        5.32677921950286     
   4.53647589178080        7.28413374528829        7.51806092029293     
   2.04920622514877       0.619878649968769        6.91477535244252     
  0.738990812708968        4.61345205762171        5.16687759979200     
  0.485943457447740        2.90696240878358        7.58524199847417     
   6.18259070114377        4.90799452368790        6.95295266704550     
   4.01075704368493        5.47429266855723        5.24701593903211     
   4.05624774920998        2.96434616964104        7.03473352318477     
   2.29705545168900        5.31611163749354        7.54842739864685     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.336368491800     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.764198272828777      -0.230228088712234        1.20614581881882     
  0.729630721263694       0.411244981084669      -0.309293599438952     
 -0.294067255550652      -7.564655270907938E-002  0.120625217209988     
 -0.394002105658350       0.595903648478465      -0.596862381460534     
   1.79130551709666      -6.599082365075729E-002  -1.10891138776756     
 -0.385407741563471       0.442100475664945       0.700038069967361     
 -9.667080349847253E-002 -0.414347941918409      -0.496597304578226     
  0.114604335876627      -0.516880194980932      -0.459959185260087     
  0.233629264014218       0.268787967695502      -0.432933306011493     
  9.633140804167079E-002  0.201287878639815       0.844617234745493     
 -0.617179055023149      -8.012420390606331E-002  0.808282694213924     
 -0.335497251584399       0.124183467481861       0.127921351880099     
  0.217554128473652       0.466343504405600      -2.298656171250747E-002
  0.233984757725966       -1.79235926437488      -0.189354690275750     
   1.14817155597513       7.554043799518352E-002  0.376057007045105     
  0.469341718243083       0.445941185004710      -0.317916047381521     
 -0.302214696848486      -0.453876826742454      -0.444716550370364     
   1.04969896004305      -0.585670454327830      -0.341632232295700     
 -0.436581112011194       0.747256617151294      -0.227216267389259     
 -0.565646664440348       0.248557126681925      -0.561968382782096     
 -0.457873751541924      -0.253930627092337       0.414707656341253     
 -0.332755515670065      -0.310285390484879       3.579112922441709E-002
  0.782124930374193       0.515687144013329      -0.374042148216028     
 -0.556575245243202      -0.278827984133493       0.519749201744591     
 -0.411624543228309      -0.178971170009850       0.611301045210754     
  3.331595577274078E-002 -0.262894545895147      -0.585088731664905     
 -1.002980049503486E-002  0.259662414504563       0.698339071169805     
 -8.995631563873378E-002 -0.247984919422759       0.254853002779926     
 -5.229654529763573E-002 -9.796090200809082E-002   1.68213059378408     
 -0.233544512508865       0.557922705669247      -0.625143005030815     
  7.060574399288536E-002  0.119958355205238      -0.125580271781457     
  0.598612498333412      -0.371290998232806       0.208840702314268     
  0.256758271144247      -0.209324395739690      -0.387719043635849     
  2.080596815876474E-003 -8.138068773133254E-002 -0.108093245043621     
 -0.573200052733306       0.272942467042973       0.614030268836392     
 -0.249048522449977       0.374435391004993      -0.628475192403373     
 -0.416232723952459      -0.148849230865433      -0.427651830359890     
  0.287600160452440      -0.290246013868285       0.227526812604541     
 -0.711935236221464        1.23162804329747      -0.564549522261189     
  0.167851381354327      -0.398354918636856      -0.111897026007172     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.08560653002397        15.8615177735667        12.3184762765209     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.0947876834255        9.64568258558158       -7.59322006876223     
**************************************************
     Configuration num.    288
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.302145157061517E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15763041490797       0.528250807460800       4.536009163746034E-002
  3.565767986066551E-002   8.03790983089448      -0.110143626840795     
 -2.682264018212371E-002 -2.931744628334511E-002   7.71309496052469     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.54314362614476        7.59632001280881        1.26054288433552     
   2.47974416775522        7.24637903864703        1.34141565022533     
   6.57776038477929        3.40675569913983        1.50078299364205     
   6.05636604622498        6.93028637673036        5.31737748595342     
   2.23646548286467        3.23395049633933        1.59758590838042     
   2.03517630048296        6.72841081255619        5.12707120419366     
   6.00767681114581        3.04860599723267        5.33905981007942     
   2.08949152240748        2.68400967141361        5.36084461561540     
  0.163522138503920       0.794165579117670        3.40680353474124     
   4.29445697812450        1.08428612319733        3.33303254087401     
  0.171032682847302        4.93057882606340        3.26411708509217     
   4.32057149599439        5.13724896715083        3.30110374468654     
  0.169323151918690       0.787704904221796        7.16044931144450     
   4.22677449349204        1.15158700698313        7.29196409726035     
  3.514922487886642E-002   4.75777368232165        7.14535755306846     
   4.19477410453028        5.06817457653010        7.30958856538596     
  0.476385479402058       0.591152625157422        1.46788174986214     
   7.78658387857852        7.27625380542104        3.74801808240983     
   6.44888192392887        1.54923353959238        3.12643191941229     
   3.99606016484806        1.35395836306403        1.48244826664232     
   4.79764894827719        7.25370909983653        2.95377601562053     
   2.10912490021160       0.584533386632399        3.67549924986473     
   7.75727298699498        5.51984465982426        1.46271889339369     
  0.565040566295137        3.05910801948371        2.97829498364206     
   6.22717293620437        4.84994434776620        3.68113516686532     
   4.53276968326400        4.75671397324437        1.47547308059229     
   3.81995029832691        2.95869068428838        3.56906274524841     
   2.35545804211880        5.49087575848512        2.92280018050347     
   8.12451778256276        1.88943288581064        5.22640326832076     
   8.01079931675570        7.17803686321309        6.98347515483505     
   6.45709564667784        1.47273843160156        7.50504291919529     
   4.42331843740406       0.970381279723049        5.34234797511324     
   4.56917244846993        7.33411870019138        7.51350128899388     
   2.03327128482615       0.600052065815598        6.90231255974494     
  0.738366569363906        4.62383615736926        5.13660917372086     
  0.471267410902984        2.90750833108461        7.57486635762499     
   6.17142490602535        4.90520146496411        6.94902074047072     
   4.03082886910138        5.48902412926716        5.23005457762412     
   4.03848180657196        2.99812353325053        7.03988880155309     
   2.30777164011455        5.33385298722729        7.54947304969263     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.366863380732     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.526065867408110      -0.106416656777088        1.21595210838759     
  0.608721273615224       0.403099235784435      -0.235403041290633     
 -0.348973052192469      -0.237723381115017      -2.023734911252282E-002
 -0.378652176702384       0.598345630200131      -0.543839823097841     
   1.94294264081827       1.966140746974386E-002  -1.31404695252925     
 -0.310820751409854       0.358591507187040       0.684724493519843     
 -0.273918706109612      -0.417663771388992      -0.342911688971101     
  0.310177574409285      -0.494707269737441      -0.384030128016631     
  0.347520425453957      -8.859627211995564E-003 -0.684988417414460     
 -2.974906856360629E-002  6.073080101400000E-002  0.805809631459326     
 -0.517368857419297      -0.214688654079352       0.826577110029340     
 -0.282431420772693       0.162782342602639       0.156519912066620     
  0.147958666505553       0.281922998537110       0.187338808622629     
  0.122416543490046      -0.604619007721606      -0.112268424144721     
   1.23896274009907       0.197280359929711       0.172120172535095     
  0.212847096979625       0.271358987134394      -0.482362156840122     
 -0.227193785512646      -0.422448462956891      -0.226197956971481     
   1.06547844017954      -0.306443452854433      -0.440751864347285     
 -0.356846364622885       0.652400026987860      -0.105585301676175     
 -0.566290001100268       0.115074985135769      -0.493426203597065     
 -0.542674141453877       0.223738027046398       0.366666119780815     
 -0.409782529496223      -0.198128669798981      -1.320899335884104E-002
  0.582447427503446       0.548440438788356      -0.423221464759063     
 -0.710438162889701      -0.162683485912380       0.651810451883535     
 -0.471657315756944      -0.355073206025216       0.428534279448988     
  0.147813610267579      -0.117851078863498      -0.418516079408001     
  3.442263242018668E-002  0.263142469532387       0.755278357816195     
 -7.016869504849380E-003 -0.277819556811153       0.381808351537558     
 -0.170594760603887      -5.340636621247808E-002   1.52805044277318     
 -0.234932044269142       0.255422626802930      -0.631029361369696     
 -0.319462348784293       0.381952480450173      -0.229818085813517     
  0.776791892478340      -0.389877141544475      -0.126481655537867     
  0.151949039638399      -0.824603909666495      -0.345684729662970     
  0.220374793965339      -1.526044631577513E-002 -5.301586498075007E-002
 -0.513765495647515       0.204986682836403       0.886078579524366     
 -0.164426369782755       0.389683260062374      -0.595578475412542     
 -0.249683651916043      -3.638707912671382E-002 -0.344020226687808     
  7.682955844918310E-002 -0.255879961620924       0.360393723631461     
 -0.582454925550101       0.476183265944306      -0.621863202357480     
  0.197429473645558      -0.366197502284574      -0.198537557813572     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.27802559004231        11.9977058861465        13.5530073282343     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.2284072911974        8.95842849399238       -6.96440110225928     
**************************************************
     Configuration num.    289
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.302145157061517E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07697548168291       0.470504849743078       4.728214253179103E-002
  3.558370965062414E-002   8.18992385988606       0.104000550356354     
 -2.678411954054914E-002 -2.927534279290458E-002   7.70201799888443     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.57294075022179        7.71050711623002        1.43812751493260     
   2.51845407779808        7.32666587926589        1.56457725750927     
   6.49891420238906        3.39424826500134        1.39085051594830     
   6.03730456379308        7.09979473073366        5.34855313363943     
   2.29618880596919        3.27083519287148        1.39294615042087     
   2.02340463056738        6.85829882185999        5.33425249914010     
   6.07601582974804        3.05721489682283        5.29603935193585     
   2.12895513728328        2.77715351570217        5.16929758757405     
  0.202437892202041       0.860006982811534        3.38691351705999     
   4.25744514224281        1.12290887453566        3.24727922778566     
  0.157795189096797        4.94429924763726        3.44333579652890     
   4.22748644293308        5.17658335370678        3.34166346646674     
  0.270093420155534       0.915178953182657        7.10215668380079     
   4.24164989274290        1.07672419294977        7.14600730877916     
  0.234571241348183        5.02234571439064        7.29813938423529     
   4.19833063156473        5.04530871355830        7.29256372646928     
  0.598676619159608       0.598780006820214        1.39138923286316     
   7.95299744025664        7.32982475550613        3.78782432486594     
   6.36916541051636        1.47538423657348        2.97351723164511     
   3.77341516166562        1.40121353974672        1.37282342763976     
   4.65761767916330        7.31638741852160        3.06374935547362     
   2.16593958301844       0.688259508491641        3.63014347236708     
   8.06498583941062        5.79798634075704        1.58694131344628     
  0.398748226445346        3.05571494059877        3.13600872464540     
   6.10095214007677        4.83112924035367        3.65763032735491     
   4.37404199743946        4.59031578614584        1.52366892692336     
   3.93717348717165        2.98471243933366        3.66594731451533     
   2.36859355851508        5.53246938043185        3.23154738532612     
  6.629125903354427E-002   1.26454796360177        5.29525914551423     
   7.88609402231496        7.39216393479241        6.93491659163193     
   6.43572882390349        1.57713052399868        7.54272719114896     
   4.69799817455692       0.867786704298378        5.23816560881199     
   4.53217681555692        7.51510231320773        7.62978899314066     
   2.15222109581899       0.608020254183629        6.82338994308372     
  0.454739729173975        4.69387111968273        5.32417379744019     
  0.509766122655023        3.08188351464692        7.55470891888155     
   6.07491246503832        4.80753230998512        7.03700779160884     
   4.05940145285827        5.60375123191631        5.31886183467250     
   3.92948045227503        3.05296237805231        6.82884254067187     
   2.37689088104487        5.47539499095872        7.59678665289944     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.760249044106     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.172645936833473       9.067468764928106E-002  0.581042352887039     
  0.195615152421387       0.411597904418670      -0.426674608898134     
  0.129752517689791       0.483928172416962       0.769728459114130     
  0.127093836689927      -0.495654857110738      -0.328450705929044     
  0.224005219052624      -0.241507924084752       0.569087945030260     
 -0.334464180016639       0.446993899060135       9.741730992838719E-002
 -0.346549635597907       0.322891525366386      -0.180594894122615     
 -0.412876634507079      -0.212883661336931       0.481052413766819     
  0.481317817524434      -0.217201356363834       -1.00160980945993     
  0.294479029096596      -0.564339284958144       0.639204016899205     
 -0.299637745451570       0.397535356979834      -0.269466034600562     
  0.773261562674900      -4.725756045654643E-002   1.07576278075562     
  0.321811461892985      -0.577551796978808        1.53080763974311     
 -0.669258464432497        1.44806443371612       0.224696476083903     
 -0.386719383059365      -0.312650508195517      -0.581138641706749     
  0.540487863325395       0.537741598776468      -0.419024091696256     
 -0.494824995778701      -0.126558687180630      -7.644946042312259E-002
 -7.244406724972355E-002  0.160274320950341       0.122309787720338     
  0.198882640982322       0.199778165310850       0.218908808875580     
  0.258687150296310      -9.435735587422481E-002  1.319831870245663E-002
 -0.131477486890810       0.700583105524547      -0.217669218934495     
 -0.345995107686929      -0.233906918838131       0.282556937972235     
 -0.231227808794529      -0.274796347010842      -0.905377791809697     
  0.768618301057292      -7.853638846973440E-002 -0.453601912796649     
  4.693915467894565E-002  0.309197660200037      -1.969450109757425E-002
  0.150633423173269       0.434444068341334      -0.900803891637487     
 -0.226148377768663      -4.011709328583866E-002  3.040341363770457E-002
 -0.322780987736083      -0.376091494262712      -0.391883921753197     
 -0.607982539895492       0.303481227858392      -0.883126962098203     
  0.240008635132514      -0.641891560420141       0.459223486350944     
 -0.195675336294047      -2.508170393562952E-002 -0.264963069395383     
  4.146712119134324E-002  0.154501362072405      -0.205734608955402     
  0.872665584453080       -1.68997411773060       0.114704284802985     
 -0.265057825685552       0.190409893553272      -0.241445205582114     
  0.566440958868248       2.110833202377586E-003  0.654978599001443     
  9.425610838991128E-002  0.292109058746700      -8.938726700994333E-002
  0.307913140084420       0.423582210975982       6.043458599250377E-002
 -0.166007867298569      -6.445688432133764E-002  0.398020084837368     
 -0.369026197929613      -0.861281159817329      -0.137819977750388     
 -0.606322435929122      -0.146525428463479      -0.261828196731416     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.07391897500991       -22.3569664863830       -1.31617103278733     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.5776505935790       -4.61539689825833        1.62316943677647     
**************************************************
     Configuration num.    290
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.302145157061517E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08445012848468       0.473682491832308       5.627954052795694E-002
  3.561228693489144E-002   8.18837703894814       9.378173915685849E-002
 -2.680296343510053E-002 -2.929593938067016E-002   7.70743673270698     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.58256652602686        7.70430807788931        1.42944657217181     
   2.51823771417706        7.33664933288772        1.54717236837732     
   6.49756005172311        3.38987274843014        1.39200107009277     
   6.04150585286908        7.09630930800481        5.34455028919875     
   2.29607716670006        3.26632331632942        1.39439147046255     
   2.03325995816558        6.85616452760938        5.31856392181569     
   6.09069304800803        3.06313578237259        5.30649972390438     
   2.13008558497991        2.78664174719290        5.17157320964824     
  0.205957482120136       0.864335375525089        3.36970095892587     
   4.24264827314566        1.12010570230343        3.26233301252018     
  0.158150467732345        4.93518134070778        3.44477374924836     
   4.23817509396220        5.18149161032698        3.34642615200042     
  0.264842482698322       0.928548124274944        7.11735229443198     
   4.25350498028665        1.06597180943794        7.14646325220970     
  0.226916669035274        5.01848854788128        7.30547260634800     
   4.18814591842731        5.05874367466424        7.30262664830389     
  0.531904752347981       0.619201635317161        1.39802688965522     
   7.92299761039349        7.33440891568859        3.79796869367439     
   6.37979200588141        1.50185727438767        2.98035458808990     
   3.76590407066996        1.38746056920854        1.34603408097150     
   4.66086987661084        7.33500374366724        3.06978307091735     
   2.15101766300564       0.670143784366471        3.63820412669331     
   8.07172025475785        5.82301989536604        1.57813628953224     
  0.417054660684394        3.02325339296519        3.13162376899278     
   6.11268802529513        4.81906032485894        3.64683943418571     
   4.38434780711660        4.59440090879005        1.51944614143236     
   3.92076610453071        2.94378110892726        3.69614341987469     
   2.34164735154392        5.52937601309880        3.21080991459624     
  6.081044335486915E-002   1.25841899991174        5.29549381945607     
   7.89064329605603        7.41524364279688        6.95113610710266     
   6.46200449949074        1.57421062190588        7.55824666279738     
   4.75930270536784       0.875510115446219        5.22332769899956     
   4.56599482859551        7.52400368704048        7.61074010565586     
   2.15339824401556       0.587440139256918        6.83796871350707     
  0.440811621099178        4.67275036631331        5.35575868574698     
  0.534574223008834        3.08562221901284        7.53804805086562     
   6.09911771737653        4.83236448669142        7.05418574523024     
   4.06183846368960        5.59238166483765        5.32666987880089     
   3.95004132875950        3.03294054937948        6.86350014995153     
   2.39066799315445        5.50023333678372        7.57534211198313     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.767396177063     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.227799691270951       0.226251237854826       0.602307305228751     
  7.413080971845501E-002  0.458204130086395      -0.455010970385252     
  0.179287944933640       0.469311112995949       0.707969384442996     
  0.325314479608285      -0.471243702602428      -0.161814699710565     
  0.302117311474689      -0.221004784170543       0.451217533654350     
 -0.574840361026020       0.495928761607586       0.262439918132181     
 -0.302324085642939       0.224988354143179      -0.130444762292744     
 -0.571707936479765      -0.301862679294795       0.719057609784849     
  0.126132548844436      -0.165774520923463      -0.660039649820548     
  0.597262907306422      -0.757734131054476       0.405547801673106     
 -0.320421824757491       0.424423385335966      -0.256474795308649     
  0.458766163704128      -5.868383771409370E-002  0.842355175977644     
  0.449361773952385      -0.745491332604951        1.16962432139525     
 -0.679318428615205        1.81391436491804       4.393099533802228E-002
 -0.419775304537609      -6.782302916748417E-002 -0.733032967234341     
   1.16837580457314       0.314417234668730      -0.546546807177983     
  9.742678184214995E-002 -0.306334079865020      -5.327725361498306E-002
  0.141078948058788      -6.551613550290816E-002  4.461072450039136E-002
  0.128546996584926       0.173070807233013       0.203895463724636     
  0.210585566379819      -6.831657522359297E-002  0.507648801566176     
 -0.258789189744599       0.558044312828273      -0.260612895980351     
 -0.191514578580225      -0.258265305632523       0.158912447892426     
 -0.100373530282150      -0.503874975077511      -0.587054348123789     
  0.723498559338676       0.376008830542528      -0.400718652636444     
 -3.103380095100023E-002  0.339408104744822      -4.804413728667597E-003
 -1.914071032124693E-002  0.445917517268618      -0.632016787225383     
 -0.178342331608879       0.377871561367354      -0.196494195464631     
  8.658557547588316E-002 -0.426623833239813      -0.260889770228508     
 -0.505142286316285       0.330005379589318      -0.885691776590078     
  0.293243038345190      -0.864072883064049       0.399122756790320     
 -0.468047207146796       0.123723920440786      -0.333147542410147     
 -0.241917316749294       0.180940273273127       7.392116344276747E-002
  0.777943519206084       -2.04416181307970       0.203571221634786     
 -0.272185081570937       0.206454139510388      -0.246009829017232     
  0.586078156492477       0.135148592555659       8.185010758126110E-002
  7.043748159029971E-002  0.217389016615085       0.113438790481969     
 -1.600865627208905E-005  0.341303511557272       5.349379958352387E-002
 -0.188751853853008      -0.117726852902167       0.207897660041679     
 -0.428859177716638      -0.624909896869128      -0.317809004354524     
 -0.816688082794747      -0.151667851579749      -9.105791550714619E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.74324298999174       -21.2289879312580       -5.57229312733189     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.0226925432109       -4.82371558661721       -1.12637617166399     
**************************************************
     Configuration num.    291
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.315007210823588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10828989429950       0.107166731367828       6.668069952948909E-002
  3.468153590871161E-002   8.03924072285917       0.173596189557148     
 -2.698380842696558E-002 -2.949360498339791E-002   7.75944036048663     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.31417543159813        6.98716866657344        1.28500718350599     
   2.25489403192593        6.79095035459773        1.37039672555749     
   6.34832318823216        2.98570996666060        1.30263491965547     
   5.91486693207863        6.44915765009338        5.21029057511640     
   2.14778606415197        2.83848449037489        1.25527540554175     
   1.99852989871974        6.59428074854352        5.14670285669149     
   5.90584726653631        2.60508081255547        5.25248540007489     
   1.84446053819364        2.52381977032345        5.05857918183055     
   8.02229427338988       0.618813768779167        3.11817773375749     
   4.04465400621528       0.656510879467948        3.06687679299940     
   8.07165032056603        4.73913559254629        3.33979948500794     
   4.04936906187667        4.59388034001743        3.24163475790789     
   8.03578208279493       0.755101827175772        7.02304428727016     
   4.02087004118711       0.592647467399434        6.95033658117878     
  3.579746046800415E-002   4.72951727225544        7.10703914440483     
   4.08970958358072        4.71440802428701        7.16037634281618     
  0.305074473977985       0.287898423693173        1.04043904812058     
   7.77009641810795        6.64398220206272        3.65434866238994     
   6.16716055606732       0.845070990725239        2.75616218796079     
   3.34934658070175       0.946356750091132        1.27540752739892     
   4.32121507564960        6.76143411433659        2.94288095153315     
   1.85974991930540       0.375105405514316        3.44282866869093     
   7.79692353989672        5.04142264975815        1.37026050325486     
  0.228559570963019        2.67372669894382        2.94437298230945     
   6.05959093811292        4.50215631592193        3.63490739853436     
   4.29781098408538        4.25396444841752        1.37771160390905     
   3.84986590711496        2.55342623931735        3.52049736438136     
   2.10193732945876        4.83863473043981        3.10914613041041     
   7.73603598251717        1.16262653422846        5.21472116341903     
   7.63778964958612        6.63033166739422        6.87726067261582     
   6.05864414800165        1.19352677117454        7.37513423454288     
   4.40423932690687       0.353595723007810        4.97883495847692     
   4.43051242357606        6.85538903256216        7.55502075862053     
   1.84309654120721       0.207895223977121        6.76758398244692     
  0.405744303881168        4.50449812305430        5.15080877192645     
  0.324460921432841        2.89193104161774        7.41675443084393     
   6.01300969086977        4.48513226015565        6.79196060572980     
   3.88712622592963        4.97197033500260        5.25941867803272     
   3.61850858465237        2.58186039820332        6.75365184687264     
   2.17038173155731        4.95692740318459        7.39929058091061     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.407922110593     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.185823389169956      -0.127302062175249       0.581917656111138     
 -1.743880768497399E-002  0.299476483574892      -0.287441474969243     
  9.033193564314969E-002 -0.628185776408558       0.148734357529491     
  0.268208630503544       0.447066889133171      -0.404874210559137     
 -0.296822829453351       0.403518152952846      -0.155636858357367     
 -0.506429097078403      -0.520902086453171       0.306332330766329     
 -0.829176810504821      -0.165913048925870      -0.475205377593021     
  0.207673537071614      -7.992060446232656E-002  0.126669262558994     
  0.718208832160639       0.836401957964816       0.707929119455166     
  9.802452166217161E-002  6.401731815132368E-002  0.709821017876939     
  0.485000076200338       0.259212744556552      -0.144430564144803     
  0.338513158273137       0.698854821807035        1.11725211172826     
  0.290620174073059      -0.279711964374013       0.473588886793123     
 -0.777301113569658        2.06808693482133       0.588622337463051     
  1.589193443459327E-002 -0.203760003729824      -0.237200870678459     
 -0.477367229783356      -0.708698012634397       0.179966730504041     
 -0.526931224597406      -0.238931186208167       0.784024764621024     
  0.525337653981582       0.312553407502034      -0.435026081789819     
 -0.168829248576149       0.465901576355813      -0.292395192583819     
   1.26328858592940      -0.888550135326990      -0.527457536205405     
 -0.348531016726294       0.142420729481293      -0.252860869563751     
 -0.344645626487926      -0.252576997802024       0.250763477197776     
 -7.389110172374229E-002  0.173361311081949       0.170532817563142     
 -0.121096672039355       0.451263792278717      -0.244663895374839     
 -0.666256119831196      -0.594410739214996      -0.450846665289947     
  0.202204382634777       0.197486166524227       -1.29042400295911     
 -0.225342256206112      -0.192481253967348       8.802940377281725E-002
  0.322825711805019       0.180257307218693      -0.671061547248512     
  0.499889607614152      -3.151766803534486E-002 -0.517150326712213     
  0.296385863304180       0.751568554682678       0.211879544931642     
  0.482894047372114      -0.308303179706850       0.192592757833504     
 -0.114225622631110      -0.176793967400042       0.596608181842122     
 -0.230904701991662      -0.720512451114562      -0.243153537691701     
  0.339130502853372       0.101733683398075       -1.03409957447342     
  7.586918618456963E-002 -0.459710781708750       0.403818432024183     
 -0.181595361619865      -0.967262415461340      -0.262815022584981     
 -0.384511742136675      -0.579432392467634       0.733151436181870     
 -0.379244486087198       0.539356637693073      -0.558819102191016     
  0.310243034854216      -0.849380155236631      -0.209003652389134     
  9.373536926445229E-002  0.641984177249266       0.368233905485933     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.8037773283781       -7.09529484276799       0.846522726710121     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.72070164371834       -10.2700778494216       -3.90264090635303     
**************************************************
     Configuration num.    292
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.315007210823588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08099821736170       0.405998874203697      -7.514828952193933E-002
  3.550384572041114E-002   8.04597336612831      -5.546852547782679E-002
 -2.725881747915650E-002 -2.979419295831412E-002   7.83852172303414     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.29093253124825        7.16276220486116        1.03957409281713     
   2.18022977124552        6.95957512907883        1.04363535116587     
   6.26903320660313        3.20553154255570        1.07637214906038     
   5.84288896513142        6.62961199425246        4.88733057476399     
   2.22755537582443        3.02408570362228        1.22688747994616     
   1.64976356297602        6.58936831717620        4.98108940183327     
   5.65906871813317        2.76542680716178        5.02587272773211     
   1.79364767609466        2.41059079910348        5.05669587122045     
   7.95069887429502        1.03230873885184        3.07478810183652     
   3.82532178113098       0.763864347977653        3.03685122031983     
   8.08416299140130        4.96248231288336        3.08588521515984     
   3.92440969187366        4.84996864522283        3.10364887706624     
   7.98902801121553        1.03095534404819        6.95508710656515     
   3.92143352009068       0.806026367306673        7.00125808301420     
  4.709605583165834E-002   4.58630382728572        6.99739368176632     
   4.02244494836266        5.01513613446192        6.92797780016907     
  7.408587877088264E-002  0.261740227607347        1.09894680582855     
   7.80730903191784        6.82010583785606        3.23004147724324     
   6.02380594709708        1.20186113230100        2.74176362013644     
   3.48883131603834        1.14246407312786        1.15336367159726     
   4.28312245077629        6.98144791402179        2.46602959411998     
   1.72516056153589       0.313431540208937        3.35841428737139     
   7.90848132137672        5.43694523014531        1.14601177751171     
  0.258521455035909        2.72678931314001        2.83996163011607     
   5.90530778168280        4.55911555199596        3.43308209921424     
   4.25739213232663        4.53143862355280        1.08614038961957     
   3.55653953268448        2.74625557162514        3.33168619445334     
   2.01767571349798        5.03567737351734        2.89676451043999     
   7.82261834361349        1.43716455293878        4.93316055546652     
   7.59628574531291        6.88006253463928        6.56136565169545     
   6.03837700651049        1.49969816359389        7.21415644974482     
   4.22682323435735       0.452692716021312        4.89191138418676     
   4.35768261973444        6.94935437961815        7.35218929760692     
   1.78539060936674       0.241706905296887        6.72041014061372     
  0.259116584029872        4.35941826717361        5.08087051202842     
  0.379944085234410        2.74980850034326        7.33271102324048     
   5.90232720207107        4.65740661925138        6.73647906226001     
   3.76078380721555        5.13061817235609        4.95519252317544     
   3.64296182541479        2.57344643808869        6.59573620490675     
   2.12960244878088        5.26283278893110        7.14235644107506     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.252335038516     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.434143403021763       0.180362539479033       5.398691438249060E-002
 -6.204625425120695E-002 -0.300287852935346       0.315414671454024     
  7.203294452191616E-002 -0.308240742210646       0.227856752347740     
  0.363121927626945       0.239633262537620       0.138885563969699     
 -0.710719647113180       0.578590814161444      -0.477222640696699     
  0.137386122042633      -0.584215021094018      -5.515142477997788E-002
  0.129843359354015      -0.424791993443786      -0.167184589963341     
 -0.313612835682723       0.333974434506258      -0.158743493243421     
 -0.601637058221202      -0.166352778529859       -1.27780404799288     
   1.06248000363805       0.312189135215338      -0.338433437781735     
 -0.234272715043755       0.606886011325653      -0.628408265173326     
  0.597985568608554      -4.621259303761584E-002  -1.07448925549828     
 -0.624207359067499       0.214936931931545      -0.280030040700220     
  0.551969774143059       -1.08722301142090       4.161490696641796E-002
 -0.651377847418869       0.964186988535179       0.340371792599948     
 -0.226897088811734      -0.938736532530928       0.676817929819091     
  0.249369221782972       7.457826144861386E-002  0.152773254046464     
 -0.991736416045458        1.08637612361101        1.17851233997295     
  0.561289724755726       0.354984119863307       2.557980169711847E-002
  6.421136905230032E-002 -0.558522736198034      -0.584457175346108     
 -0.127802775264289      -9.257173698485183E-002  0.870425188454698     
  0.766106709224397       0.206112684703602       0.154168796474765     
 -0.303727083625944       -1.19430565270467       -1.27473153725742     
  0.294537983937215      -0.303704966752949      -0.595205213331969     
 -0.284813537499486       0.302945670991426      -0.436472074486236     
 -0.322145402200550      -0.336439900310390      -2.687821950408708E-003
  2.575599727458320E-002 -0.831339433452917       0.501768870286401     
  0.819084362933650       0.174877997147381      -0.515972429256011     
 -0.563976667071608      -0.162991629481963        1.41731606624830     
  0.155368577286300       0.210059039592342      -9.873655520159069E-002
  0.547835107155479      -0.746477699985250      -0.100433470580111     
  0.104544144393221       3.554473875526543E-003   1.05205567125713     
  1.584722870130300E-002   1.13417493683857      -0.570257552052425     
  0.120291451477019       0.471111079839923       0.119683517493863     
  0.362408914157869      -0.223327664592536       0.210955150452918     
  0.104284816810324      -2.830565951240049E-002  0.203792350461237     
 -3.743009269493765E-002 -0.336548614661296      -0.310586852700998     
  8.777572847785556E-002  0.607762565635580        1.04533699767892     
 -0.494267923187014        1.08340145108018      -5.969816151008084E-002
 -0.165713322950058      -0.464390594639231       0.329391843331533     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.8884478409253        5.32458554943585       -17.1834545166418     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.61614141722420        12.7889851903116        8.95164607693368     
**************************************************
     Configuration num.    293
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.315007210823588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11701546798042       0.419444564540944       7.384504742747298E-002
  3.539522253741600E-002   8.13668681663407       9.095245158913055E-002
 -2.675173827892386E-002 -2.923994971006406E-002   7.69270647150347     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13738774873364        7.34368714585940        1.08895769004761     
   2.32551990307226        7.10711814162110        1.20179561547534     
   6.32410415582161        3.11853503987808        1.22831913246653     
   5.75722590994998        6.82470781307457        5.16124702678193     
   2.03899896273299        3.12654027775320        1.13322322686031     
   1.72479772290603        6.56215181130383        5.06546911654288     
   5.70692013051655        2.79814754946491        5.04297735048727     
   1.69024245977861        2.39503249823208        4.93862639884758     
   8.10498536844731       0.983594729725343        3.16988983431482     
   4.04238326226413        1.01832388395819        3.03847882029254     
   8.06271768856118        5.07759970187704        3.12289205633021     
   3.98818628810531        4.93645249098190        3.14857301188719     
   8.04218657990485        1.00596716252203        6.93933399047714     
   3.98427516025198       0.839030755987535        6.95129093871787     
   7.97537399567068        5.05711165228953        6.95568584410494     
   3.97738537607614        4.83866554886414        6.91456373854107     
  0.314701324557012       0.502155025638236        1.13691364639785     
   7.69859406401268        7.04905898060292        3.53061369733515     
   6.16963321331429        1.41341158957534        2.85754345335097     
   3.67340377994814        1.06031781037007        1.19630619631710     
   4.40593978720161        7.17497586365507        2.81890918378738     
   1.92925377847771       0.327485333836227        3.32915163480017     
   7.63670449282063        5.11813094936041        1.17577916957533     
  0.275335615279600        2.83466255429910        2.71876509870500     
   5.87518320163788        4.61255008790702        3.60932253263369     
   4.37657947190507        4.60077364479729        1.12506724312492     
   3.52776162715917        2.74531890307199        3.32059958365276     
   2.16697934048197        5.18641428620299        2.65179873881665     
   7.72411503838530        1.29314026604811        5.09060053548391     
   7.60895626316189        7.05593935312268        6.55622941388836     
   6.11941926924872        1.15390878331134        7.25610609984196     
   4.39860923413220       0.646101078012521        5.03632109413247     
   4.11887976250629        7.08306823519566        7.15625486690552     
   1.80123531601529       0.409816797773172        6.60676612742500     
  0.374320541370857        4.42781505468098        4.96751894722233     
  0.168000914597064        2.67701130756835        7.11987247870207     
   5.87361850804447        4.71616401661383        6.55374840327405     
   3.63080850718869        5.22175950764958        5.04871283081099     
   3.70181778095866        2.64092088858345        6.61922368272542     
   2.08750300350760        5.07017911340183        7.35668219938793     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.068239941145     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.218715993303454      -0.332964179645421        1.29057422703138     
 -0.249525335249957       0.137639843983832       0.242289240479657     
 -0.358856572051428      -8.701795312999851E-002 -0.332015836493309     
  0.353805092959848      -6.970208241900250E-002  -1.67149496203828     
  0.778696636760059      -0.396192776448751      -0.298588160991917     
 -0.634266871543449       0.600507681674568      -9.128054048154530E-002
  0.467471360004588      -0.547119621363679       0.323677785686219     
  0.483514071640933       5.487234992287438E-002  0.582634055289432     
 -0.764675331637139      -0.144098038917355      -0.632615394518061     
  0.218489853165169       -2.80080696013125       0.551022860873276     
 -0.655031960966100        1.40745725981438       0.603948689358150     
  0.761601223340949      -0.213807283071133      -0.983381695190871     
 -3.462311364956679E-002  0.118342146425917       0.769217435462581     
 -0.469796526053470       0.216922966131868      -0.705171452148980     
  0.139221993281333      -0.132884144712898      -0.576077650745400     
 -0.208372810741087      -5.868917474545184E-002  0.916395122057476     
 -0.495253784843675      -0.887737899537031      -0.133793820396553     
  0.244685119766011      -0.825876645386330      -0.751745546276775     
  8.157566848542327E-002 -0.276280232408414      -0.196889245034759     
 -0.160082309042051       0.535632161517004      -0.993475910624276     
  0.330609060083557      -0.167146407375537      -0.204614136375711     
 -0.834771643313854       6.713849168941614E-002  0.650564089839901     
 -7.397638119885978E-002   1.46612627379325       0.378137370139807     
  0.334182416268086      -0.605328114279996       0.616654200855941     
 -0.310127868795406       0.343318466413250      -0.894577521852318     
 -4.100969808615827E-003 -7.870368242247953E-002  0.652756296030066     
 -8.572011637864559E-002   1.16530124793947       0.393730845813568     
 -0.556992930028215       1.785307787130700E-002  0.549245393771368     
  0.445707141593031       0.678587085009598       -1.01226652299781     
  0.755501687836437      -0.865030100977361        1.41764906966375     
 -7.587011083312091E-002  0.100350301722455       0.565333575975737     
 -0.270261863102234       0.395247814014461      -0.691183016514375     
  0.998618304077891      -0.469139236185695       0.824863175193945     
  7.736118988740877E-002 -0.305786627466370      -0.492355379215405     
  0.294166581785282      -1.307182591077671E-002 -3.018863393628063E-002
  8.341658436858269E-002  0.744658793303602      -6.381337576352412E-002
 -7.998958106577347E-002 -4.090569373860724E-002  0.326904634284960     
  9.381944546320879E-002 -6.668535345361727E-002 -0.310767344846915     
 -0.494296235990956        1.23921630857042      -0.113778114027713     
 -0.333069268934956       0.116159633228575      -0.443444426180550     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.1513259197161       -2.27300910840433        7.53040713716919     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.39043730982227       -11.4670950865160       -6.08592060788084     
**************************************************
     Configuration num.    294
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.315007210823588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11601424575371       0.408069448238374       8.734324134727015E-002
  3.540597937343586E-002   8.13890101002533       9.065216119960343E-002
 -2.673021629449897E-002 -2.921642594014143E-002   7.68651762850686     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13010331751417        7.34462468129530        1.10418517217031     
   2.32967907927052        7.11259728397164        1.20901206838455     
   6.32509562347018        3.10811585633036        1.22859396546014     
   5.75500021801376        6.82026333811259        5.16923710272338     
   2.03028569805737        3.12157147702973        1.12679349357727     
   1.72672757980303        6.55456844441105        5.06812344422804     
   5.70903856304982        2.78727628237352        5.04564902795720     
   1.68200955721926        2.39553993863188        4.93465691644271     
  3.414040158551274E-004  0.561799024672207        3.10043437202341     
   4.02537785187219       0.994212166579646        3.03320271599663     
   8.06050808405429        5.06841974950270        3.13623655506918     
   4.00521752914987        4.92307527964313        3.15035948187670     
   8.05228655878494       0.986321192425196        6.95670309949576     
   3.98054889967187       0.847809603756476        6.94668308168244     
   7.96581918750565        5.05228611365910        6.95182490459174     
   3.98030822622563        4.83903336395443        6.89915056307731     
  0.348404844694764       0.515405382850338        1.14548696307167     
   7.67275325953171        7.01228983080613        3.51987920878914     
   6.18395270886786        1.42019633303974        2.87490693808962     
   3.66125910696770        1.09815389154053        1.17706651397561     
   4.39967152036220        7.18698820430695        2.80824834148286     
   1.91624479862790       0.347542225077863        3.32447481893736     
   7.68640099871283        5.09527199570789        1.19662350149940     
  0.244386419392688        2.85055867320450        2.72364357507300     
   5.87510283286735        4.63404682817837        3.60615548202598     
   4.35486173036517        4.59552135365206        1.10991488368098     
   3.50924954324028        2.76421553489776        3.29409257036424     
   2.16801791600605        5.18435226372074        2.64734139554426     
   7.72861565530196        1.28478275554115        5.03575144649144     
   7.60606117807269        7.03502830585964        6.55740351111841     
   6.10461420489653        1.15222891434441        7.25078075770833     
   4.39920715467815       0.658863732756811        5.01182662403068     
   4.14523867706093        7.03908067663054        7.20618490914401     
   1.82548557501321       0.380702542212720        6.64579949311300     
  0.358063418184352        4.43241134450828        4.96365894604292     
  0.174962554853875        2.68013139811714        7.11380221950706     
   5.87376747817000        4.71447368671754        6.55424171428655     
   3.62500915519416        5.20193144170680        5.05714968927979     
   3.71901976312885        2.63612988517544        6.58711296010906     
   2.07505363192395        5.08076196239445        7.32025865354578     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.149273878102     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.290707142201044      -0.444618408064301        1.29700854513718     
 -0.264425082374588      -9.377264932333165E-002  0.166815751253388     
 -0.402674351564294       9.601206942044228E-003 -0.170210182816324     
  0.364048328370274      -4.324412526953362E-002  -1.71957384505607     
  0.726127758053521      -0.203808638425853      -0.145078953616390     
 -0.636448428396099       0.475694886511641      -0.127904279049849     
  0.531182177689613      -0.453159275348795       6.410766893748585E-002
  0.531532114806242       0.174739611585286       0.417956777220136     
  -1.04143286015698      -9.067848079837268E-002  -1.10710302170000     
  0.170611352071421       -1.82940237604652       0.475704818613768     
 -0.685507466191611        1.49726014811372       0.493391550821720     
  0.261093507983013      -0.216437208665086       -1.10330151682217     
 -0.128374889384812       0.185559047841515       0.387502144520847     
 -0.368093033468349      -0.389495028321628      -0.716614712908897     
  0.251238910709386      -0.229351660198700      -0.344987296346079     
 -0.398690335539402      -6.849147145118333E-002   1.23733207816461     
 -0.702613463524202      -0.843759982912139      -0.194015692688864     
  0.314019294841332      -0.575331377398697      -0.657614739653829     
 -5.810904091897603E-002 -0.322007142334728      -0.421294019871897     
 -5.817148156398121E-002  0.336535765086377      -0.703731949420701     
  0.289210330691465      -0.214279756473767      -0.161312682253446     
 -0.559731034158693      -8.397895524202774E-002  0.785071528350770     
 -0.302061498903868        1.49613330247596      -1.893442734228916E-002
  0.559205940515161      -0.833940979291647       0.607078883892164     
 -0.306872332266693       0.191581697725873      -0.798459408125790     
  0.174805844468367      -0.179067424202599       0.740279750467418     
  8.453883290671617E-002  0.591744443275560       0.496047823917319     
 -0.436497408156531       5.538321699686954E-002  0.670834717878806     
  0.587842106507651       0.561986200607075       0.258312150147929     
  0.765789299879589      -0.718263680807027        1.41527374811908     
  0.214600148791284       2.287871701091266E-002  0.504313505993678     
 -0.329506436372870       0.119661427967717      -0.358305768852094     
  0.971717220453234       0.315679544693172       0.483422922508857     
 -0.111480597038843      -0.190060771236783      -0.788506376775345     
  0.357258200463991      -5.342116698794592E-002  5.448959733059363E-002
  2.037514300965095E-002  0.698011738708109      -0.229454469730738     
  2.769436389486805E-002 -0.104921159815598       0.294893029362232     
  0.131479926746159       8.604598404756843E-002 -0.591500493687953     
 -0.617699794287884        1.29479393860033      -4.715562952224910E-002
 -0.233520970852049       7.097320410705386E-002 -0.398505466335633     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.1656953194361       -5.24790253891688        9.16259889851838     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.70652161401032       -9.80289937192616       -7.36022788187517     
**************************************************
     Configuration num.    295
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.315007210823588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11478087377851       0.397120448947214       0.100143376269484     
  3.542016489137507E-002   8.13963683323890       8.748643044922388E-002
 -2.671072136616274E-002 -2.919511776501671E-002   7.68091168395795     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12423434111817        7.34377803117856        1.11886358747781     
   2.33401370088563        7.11731989728436        1.21492462000787     
   6.32470647599926        3.09778077923516        1.22777151712086     
   5.75377805454339        6.81528626811494        5.17179949869562     
   2.02290012058293        3.11708363926280        1.11961007941793     
   1.72750653300104        6.54712052899463        5.06722439876696     
   5.71129834370766        2.77606948853346        5.04684610025441     
   1.67513531168999        2.39620558779634        4.93076108552328     
  8.873551690705837E-003  0.559647203169978        3.09899723554226     
   4.00944998530203       0.961929558763329        3.02969945624595     
   8.05611921698143        5.06550744200011        3.15041873511774     
   4.02444081643167        4.90848888406028        3.14475605826312     
   8.06284675453368       0.968389410961958        6.97451951547025     
   3.97589975693638       0.854032753284565        6.93988077196323     
   7.95826734510726        5.04731688723830        6.94432422288039     
   3.98201511102609        4.83875815853241        6.88641450139170     
  0.369819613992355       0.515726968228805        1.14990221422030     
   7.65193656929621        6.96756238201289        3.49605068084815     
   6.19582066341200        1.42331355608350        2.88319976560932     
   3.64835252401696        1.14106752617559        1.14621458034450     
   4.39746620792486        7.19988327355105        2.79309033479191     
   1.89789354735498       0.369700001993784        3.33234843393871     
   7.72815790260648        5.09378648349981        1.21223106000433     
  0.225515437499514        2.85440462087197        2.73929190839892     
   5.87045452577833        4.65767239409389        3.59186323314579     
   4.33757369664345        4.58889271683512        1.10456290473286     
   3.49161056060391        2.78911977297357        3.27368829463035     
   2.16488040863760        5.18074636432237        2.64890395232740     
   7.73798662613834        1.28204857151159        4.98316698269786     
   7.61412278547321        7.00470790679261        6.57407639528893     
   6.09447462582605        1.15356778291428        7.25162943579337     
   4.39619268978013       0.672880528928381        4.98155654984406     
   4.18512400133948        7.00095089108947        7.25965084249850     
   1.84821185945522       0.351564410128298        6.67584074182275     
  0.349205061133627        4.43724153020204        4.96396523211495     
  0.180138232238655        2.68863556136373        7.10413536475359     
   5.87324371039689        4.70791550985931        6.56001861540199     
   3.61906621825416        5.18204508621094        5.05842066518488     
   3.72692507824889        2.65045641013929        6.55243030972833     
   2.05828550878399        5.09114708174214        7.27794318769607     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.220138928591     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.498894276576134      -0.556861385818063        1.26797369544223     
 -0.333026882424255      -0.352376967196972       9.466865000915163E-002
 -0.354078165170366       0.173853069400356      -2.443904172192985E-002
  0.450692711775228      -5.630731072448869E-002  -1.65506229335254     
  0.643056997377891       2.026487969306411E-002  2.988562696074145E-002
 -0.611080748841149       0.318511748168095      -0.146588966398355     
  0.578783875376887      -0.314062530656863      -0.180568270014477     
  0.594030089164920       0.336905268357351       0.242489206574594     
  -1.24866374211256      -2.507597340652463E-002  -1.68550598182340     
  4.897941818373362E-002 -0.666397552212080       0.258775295677903     
 -0.610359874070241        1.26389462807490       0.291774743526491     
 -0.346869485628007      -0.226825018700314       -1.14710270588802     
 -0.188811045249000       0.207019665507488       0.150611128205471     
 -0.276507384125391      -0.517397395013917      -0.767532472209396     
  0.363271182527800      -0.303114484710714      -7.993685321965060E-004
 -0.572502554629140      -0.123412538553283        1.46362783261976     
 -0.802998193689996      -0.776187938478877      -0.218388529584417     
  0.291764674927610      -0.168037367928709      -0.430140423611650     
 -0.215450143544743      -0.376789070853757      -0.584248489491154     
  3.088345821024303E-002  8.281010244375198E-002 -0.216703488384736     
  0.195834002213793      -0.313694741814440      -6.694341478182511E-002
 -0.156942604378556      -0.265873900157682       0.772237898287925     
 -0.498069551523369        1.32057066815439      -0.309058994742469     
  0.647459028735093      -0.809885716123526       0.485665880684786     
 -0.158786852316380       1.302448596772478E-002 -0.604609481909914     
  0.268100469053704      -0.242777530088560       0.717222283288483     
  0.283044433291990      -8.421555940723098E-002  0.546705836691847     
 -0.293610396140822       0.149482001458193       0.693033113930549     
  0.524879006768828       0.437415824498927        1.47622602567425     
  0.607025040306978      -0.457876777283808        1.18974751461859     
  0.395672141549140      -3.923172233341613E-002  0.356384178371522     
 -0.322748060170007      -0.174136692526234       4.362545419620337E-002
  0.828454403082250       0.838486013602431       9.566245603519125E-002
 -0.225041709498838      -9.476309536980000E-002  -1.00527458459818     
  0.331836608005775      -4.599750632087284E-002  2.843176503722986E-002
 -3.239519923147437E-002  0.572014683045599      -0.311578496021099     
  0.108254208964864      -0.129726940718365       0.189223129226566     
  0.238195456031137       0.294039529129612      -0.781978895504133     
 -0.639690738150420        1.01011886873621       6.959123397753375E-002
 -4.098960905344577E-002  7.410075077671784E-002 -0.277608448906263     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.6793386982474       -8.80253275844461        12.4171950410477     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.93630924552156       -7.56574244507135       -9.19880302324275     
**************************************************
     Configuration num.    296
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.337913061405280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11196642767189       0.123419707028031       2.917233168672683E-002
  3.530018904463920E-002   8.07431357967926       3.931566063266108E-002
 -2.686670956454505E-002 -2.936561461564532E-002   7.72576751405586     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.19720787998211        7.09474792081133       0.780409157068775     
   2.12246446335614        7.16505627816152       0.674509620619025     
   6.28532350279512        3.27775264253622       0.669446737269143     
   5.92831533934419        6.85586520475724        4.55958353602217     
   2.10462699263823        3.11521991075931       0.822505461009154     
   1.72413201582954        6.82290834142748        4.54584561595880     
   5.77656683703235        2.96983534385611        4.60988728114081     
   1.87727069116540        2.69856348810075        4.55642744016958     
   7.96718353404459        1.05241047645741        2.57481454298518     
   3.98623873955217       0.998248852043705        2.51774231883155     
   8.04234695037172        5.16647421036855        2.79984885917921     
   3.94182432121081        5.05771500480341        2.66363297649352     
   7.98088292118760        1.12517237059151        6.51817467339559     
   4.03656866488357        1.02142341280224        6.46546504856909     
  2.483670153717430E-002   4.98748211268394        6.44388206629829     
   3.93931276307636        5.00100966320253        6.54093616761140     
  1.668704871075201E-002  0.358197568194352       0.610275125616406     
   7.81859003310693        7.15834576574468        3.09282163781087     
   6.16334123043174        1.12934649293222        2.11295372650772     
   3.56883317447005        1.21272790192191       0.643881091311699     
   4.09896353617609        7.18366349283265        2.33158420405446     
   1.68509742295612       0.849355791655546        2.79775717594161     
   7.86935217357794        5.40865265624737       0.665384563920750     
  0.110268064021270        3.12260502890738        2.31381798203047     
   5.93153062701312        4.91784803140598        2.91322842220595     
   4.28306766876428        4.68832457142448       0.832158884715393     
   3.77390659559420        2.93799687360359        2.99421283766542     
   2.02306857638268        5.32469697653671        2.40143733763702     
   7.60313754016003        1.42556410493539        4.53970873696810     
   7.57734665636397        7.06217486610629        6.17470494467304     
   6.11949445852223        1.46790451970345        6.90767199532957     
   4.50439593118711       0.704539288716791        4.58606326403351     
   4.24846400893856        7.17076334578934        6.76575123843400     
   1.70244258310704       0.625651182102209        6.06707791911199     
  0.154105120254182        4.65213590328180        4.57498534247918     
  0.364530228864197        3.00625266704450        6.83855000467280     
   5.83907054262992        4.76455331257302        6.28095720417465     
   3.76144651537441        5.45767050430589        4.53974304308804     
   3.70454419101590        2.90832916743039        6.18763716469884     
   2.06554331983941        5.26167342758082        6.89031961255920     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.073669352903     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.512100611402427       0.866332987437625      -0.730776658329986     
  0.194051841254502       7.994759627090789E-002  0.157781967811248     
  1.912289997447232E-003 -0.161334450543622       0.635180010321010     
 -0.952689501015138       0.521957687213948       0.568522438856841     
 -0.167156144417601       0.718824779784683      -0.284773000483775     
  0.504337585869308       0.900034618000770      -1.951075300594527E-002
  0.249155220223067      -0.424431201994629      -0.350223901811937     
 -0.837142022447633      -0.228787201536342       0.127922915656124     
 -0.665720597760547       0.383453040502350       0.154228424385163     
  0.715519780782584      -0.207999634422504        1.13853586175772     
 -0.140326472405123      -0.502874693650123       -2.41726448895566     
  0.512532850104985       0.382568144994021       0.222228664737892     
 -0.708200976421522      -0.740546007601502      -0.557067234978537     
  0.117107216257367       -1.10945600798612       0.295598536917592     
 -0.822806613775130      -6.569030048272063E-002   1.22104530925608     
  0.455804192277039       0.487446912711726       4.632150012343235E-002
   1.22559943148253       0.334429297157357       0.290115463612442     
  0.318406408128438       -1.60446321354822      -0.314119384966818     
  -1.25451042781030       0.623205790874006       0.456639504358078     
 -0.508897630987500       0.447331845836601      -0.271772145003194     
  0.230588559320196      -9.568081935092565E-002 -0.205191454213334     
   1.60051099192010      -0.115786524320368       0.584348934697968     
 -0.425432856911970       1.523170360833214E-002  0.466900584934299     
  0.233822041633805      -0.269270835694513      -9.201973194847683E-002
 -0.144822887534486       2.974006997577812E-002  4.489454134678993E-002
 -0.327930636823678      -0.175895638712758       -1.04015156145872     
 -0.323994971569864      -0.425998657339596      -7.561800201661188E-002
  5.172354959142971E-002 -0.194954169711092       2.813525329606174E-002
  0.316974726400184       0.592035296444172       0.182039369882041     
  0.961873468918282      -0.959979051433813       0.182026150333770     
 -6.423230580341138E-002  0.134297851509712      -0.670975234826213     
 -0.683853845117785       0.859595559905986      -0.534256376402364     
  0.149228382499033      -0.106216873279207       0.540744651543292     
  0.582790876947580      -1.529055266407484E-002 -0.109679077730092     
  0.805268714986005      -6.487141106852527E-002  0.986854007717431     
 -0.241779902458935       0.382537208642965      -0.141124591322359     
  0.290714807337638      -0.241407787036365      -2.657822839439829E-005
 -0.503843309351776      -0.268238509844760       0.480365056426612     
 -0.377524560721748       5.960342966730974E-002 -0.281834445900543     
  0.134784759042886       0.131006501809307      -0.682690843457377     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.1486765067369       -25.8984623178486        1.85139962985451     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.34415090074496        3.18548707192278        5.62376749277141     
**************************************************
     Configuration num.    297
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.337913061405280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10857838012206       0.123362333202714       2.596429581600681E-002
  3.530892305741674E-002   8.07709351603092       4.031728082176269E-002
 -2.687967174493879E-002 -2.937978242406711E-002   7.72949490731768     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.19250857445112        7.10628541621645       0.766773082378734     
   2.12397304308798        7.17075500042582       0.661956776504435     
   6.29340278038232        3.28597914004217       0.667641170427559     
   5.92145272944422        6.85538740508123        4.55538838241636     
   2.10631275185487        3.11529445577003       0.818005343674573     
   1.72223723806814        6.83379565454844        4.54566223306129     
   5.76954785578753        2.98551466430663        4.61413956161392     
   1.87213210946081        2.70717018996355        4.55112292828715     
   7.95922537785492        1.05572889340927        2.57493289961889     
   3.98007299168126       0.998793015181662        2.51213711915312     
   8.02561298765355        5.17717486723924        2.78516758352839     
   3.94572960276067        5.05943002205171        2.67089106675502     
   7.99257535574001        1.12101499865005        6.49493161919435     
   4.03299749591026        1.03287259288604        6.47906345241257     
  2.850380820497224E-002   4.98777287337446        6.45436393272598     
   3.94734074983407        4.98447458533768        6.53657339133724     
  5.244950879298459E-002  0.347969363340507       0.607392638325388     
   7.84632414008420        7.15965125161548        3.05779488115913     
   6.18027895773002        1.12234418290236        2.07840418569685     
   3.57931213393253        1.21882302458441       0.629013158808225     
   4.12654429195389        7.22163097568581        2.31798287900220     
   1.71445189293042       0.842128047528404        2.80175068025214     
   7.83698432721037        5.45182112178777       0.659495137509622     
  9.119777227166778E-002   3.13497617409464        2.28745825931263     
   5.89153223467066        4.90612534696334        2.89480687811200     
   4.27294038883786        4.68278212450870       0.856674057303215     
   3.77580088348722        2.93705770825735        3.01239378369263     
   2.03499672316804        5.33038198031047        2.40111690476598     
   7.62433842149071        1.39651163879767        4.53278939738879     
   7.59613817184191        7.05294295713484        6.14274585752652     
   6.14016677762875        1.48056296302260        6.92928484463242     
   4.50287015925930       0.724881426166408        4.55136498532176     
   4.23752940962285        7.16468094918487        6.77605731720697     
   1.73796126753667       0.617301705105556        6.08731935188997     
  0.159543119334024        4.66613937968471        4.59577429074044     
  0.371613910699525        2.99575468700223        6.83728861806005     
   5.85465532378038        4.74338412305697        6.28683104560794     
   3.70281252592320        5.43813074933919        4.51702100729872     
   3.68949407430465        2.90103111010860        6.20637419474845     
   2.08632824438534        5.24205573169970        6.91050243218594     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.122966482610     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.589489534978794        1.03224648405296      -0.688807588230562     
  0.261194024016036      -1.442749261067397E-002  0.296660069062065     
 -0.116866815089508      -0.166993371518246       0.681787633102780     
 -0.891159784806294       0.632900121728060       0.432640134863944     
 -8.541230966846065E-002  0.764462766608745      -0.262925368760973     
  0.441807787457916       0.853071923553418      -0.114812196330151     
  0.293287942550133      -0.657380378312008      -0.434712447151141     
 -0.703830405620017      -0.210588541598309       0.121934136097624     
 -2.432256024485728E-002  0.202441550669128      -4.223476823820549E-002
  0.715331431212164       7.812197453690427E-002   1.19691642572567     
  0.113580064483695      -0.492536605937307       -2.08135263914143     
  0.106323054969451       0.332252001422239      -8.336914227589746E-002
 -0.597368514130560      -0.795758688558614      -9.366006929181599E-002
  0.187578363650183       -1.37716184497300      -5.271557917303841E-002
 -0.720687132051909      -3.829491386104438E-002   1.15981763198399     
  0.255640826551470       0.600602492993736       0.270964936715870     
   1.02813800069851       0.468570299125301       0.129738137781693     
 -4.635306532645057E-002  -1.60322246962758      -7.084021901062974E-002
  -1.35540753837817       0.683057058739962       0.600142647158214     
 -0.501926772543446       0.486825604906937      -5.947874917073117E-002
  0.210458604493239      -0.516068895634625      -0.144071268280781     
   1.12986152208236       4.051227498231159E-002  0.554984542376826     
 -0.168773320583479      -0.288902156365199       0.340633570507636     
  0.296543378579271      -0.326662507444312       5.897964626724370E-002
  0.323444154046338       0.153806493826717       0.406110156017709     
 -0.230158844976398      -0.224695940377390       -1.43066052931536     
 -0.333431786984315      -0.481296209300205      -0.129500884193858     
 -0.109777628727892      -0.207684981935887      -6.259821282770527E-002
  0.136883570194758       0.769834784849947       0.137305473017948     
  0.848009472786908      -0.862633003664828       0.217989057230614     
 -0.169685985876424      -4.953119751805247E-002 -0.981149562477559     
 -0.525438252012318       0.678252510770157      -5.871868262102182E-002
  0.290508246366557      -4.244988600815695E-002  0.308243705982062     
  0.335835514143897       7.241773014229787E-002 -0.203698957263150     
  0.709260726030528      -0.140571884651535       0.497084211576829     
 -0.229947478664611       0.545510277697459      -0.125560021508109     
  8.657642519558301E-002 -9.837253238541320E-002 -0.138166218717696     
 -6.021913632628238E-002 -0.186341040111938       0.949488070303595     
 -0.261561380439717       0.261649758601212      -0.368779606765824     
 -8.055288163419295E-002  9.945289503656091E-002 -0.702413803940931     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.9867765605738       -23.4268511481243        3.01110215169717     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.116586553734393        4.06051824932296        6.62938246412210     
**************************************************
     Configuration num.    298
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.337913061405280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10502180062821       0.124787036605740       2.430042949952109E-002
  3.531846889467052E-002   8.07981258113610       4.100713666452804E-002
 -2.689020624572455E-002 -2.939129675147304E-002   7.73252419915378     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.18747981001737        7.12099053950554       0.753374029092734     
   2.12649726696224        7.17631074057192       0.649824546412903     
   6.30106086047638        3.29443580564412       0.667500327019085     
   5.91353335935803        6.85713128457420        4.55208336906120     
   2.10787140257744        3.11749470364397       0.813414409699398     
   1.72148496968224        6.84555974889084        4.54524348523511     
   5.76310625931018        3.00042350804549        4.61829170627787     
   1.86606241964086        2.71619016353431        4.54694416775174     
   7.95062464701044        1.06112959556846        2.57696224152518     
   3.97618693804669        1.00133559258283        2.51314195740828     
   8.00872031764147        5.18713762109126        2.76332358948289     
   3.95021284827586        5.06150801145365        2.67718661279893     
   8.00153162992690        1.11456984800220        6.47251988986592     
   4.03013433652679        1.03958069601802        6.49234522311633     
  2.935676761855401E-002   4.98800157137539        6.47078652759756     
   3.95646532758187        4.97048654620253        6.53316594022481     
  0.100396371136541       0.346641669217944       0.606847192341408     
   7.87304212590654        7.14423612224245        3.02293176383397     
   6.17899520002507        1.12378137517796        2.05189818386043     
   3.58379326614241        1.23050690741120       0.618664866532367     
   4.16010446707503        7.24939648984242        2.30064657750531     
   1.76113060885607       0.835195316089080        2.81364622362924     
   7.80347807645196        5.49362409132655       0.662457083203185     
  7.783659329025706E-002   3.14152431985002        2.25935893507606     
   5.85778199329858        4.89569264383407        2.88494407135209     
   4.25930893032870        4.67746297685462       0.865576475261250     
   3.77289828625856        2.92596029970358        3.02684016233326     
   2.04304555062933        5.33208239603114        2.40289969489062     
   7.64995660780194        1.37853577634432        4.52795791639819     
   7.62824086270389        7.03772472535453        6.11741767452781     
   6.16014579293607        1.49041875082975        6.93566124847879     
   4.49696602691592       0.754622176322553        4.51237668830696     
   4.23163698844697        7.15914191544354        6.79027462450035     
   1.77690895611513       0.610059302930476        6.10397454162321     
  0.171921251691603        4.67531069681327        4.61708205804084     
  0.375381291592849        2.99031847886294        6.83496513778603     
   5.87300421353096        4.72172058765255        6.29046592426499     
   3.64362670074658        5.41820014689110        4.50185793618473     
   3.66905007229423        2.89928855975624        6.21844569459891     
   2.10458598021275        5.22718157676565        6.92239255089171     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.171201664183     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.680723328828578        1.24211259327901      -0.619465014212740     
  0.388253606708677      -0.104105709328371       0.436916807717162     
 -0.258426427435531      -0.240632322733808       0.654621003249219     
 -0.792894697023340       0.738482115585231       0.343083101423263     
  4.711727840511623E-003  0.753349434123052      -0.255940559837557     
  0.356849354268355       0.782202135772958      -0.197621116036356     
  0.297958231455164      -0.867827211827243      -0.515873093823470     
 -0.557406351238138      -0.173519818345700       0.124109262051027     
  0.583743814363583       9.878222783227020E-003 -0.235606685946520     
  0.652316650863245       0.275232430658096        1.14042671097975     
  0.407148999450237      -0.568716714870681       -1.60885288720323     
 -0.378328238241151       0.253467368936093      -0.405964092408039     
 -0.358061478684808      -0.772335403462394       0.306513570609346     
  0.159593626147739       -1.41093971121887      -0.342406784573740     
 -0.559289217120523      -7.092178409320077E-002  0.931570597351544     
  2.822311472832253E-002  0.662827852831662       0.442789575390977     
  0.651415023558959       0.612969112798609       3.187891180024766E-002
 -0.387645681369044       -1.35904183182202       0.142504960277563     
  -1.14016183100702       0.687302563270443       0.717182040773365     
 -0.445862148511213       0.458992036153660       0.123552099356242     
  0.194800434225020      -0.821927989220463      -6.054144206230035E-002
  0.444066059216283       0.122031374468783       0.481576309075289     
  8.828411533389151E-002 -0.612588310773580       0.231475449537717     
  0.314310426640354      -0.295394460218335       0.211301865155155     
  0.796862355571199       0.234524620305309       0.683724860869225     
 -8.967325390702333E-002 -0.264348666834530       -1.57950733187349     
 -0.297141514088898      -0.350966431292770      -0.206483777864277     
 -0.237736138598981      -0.215395204479766      -0.177131428654364     
 -2.173560012347575E-002  0.821209418904381       5.219240094195229E-002
  0.623716319425536      -0.701434399988876       0.224708457973014     
 -0.282179853988126      -0.208150106292603       -1.14380616485605     
 -0.296393373030068       0.355637685814237       0.404740115858634     
  0.441480057887439       2.735501864536129E-002  6.618761453485324E-002
  5.272013221183447E-002  0.141303208055480      -0.277017924009007     
  0.570591578484723      -0.180011950105520      -3.262947682942036E-002
 -0.236131528295962       0.666832532003653      -7.365054175535543E-002
 -0.105615586239997       7.164263058074286E-002 -0.224418674467502     
  0.387201683046997      -0.127521290573877        1.31153852966640     
 -9.516016615004946E-002  0.318472685980422      -0.404746965623727     
 -0.267394779072943       0.101442589965094      -0.674513087273592     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.8958915510877       -21.4657696396248        2.83112368353428     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.23892379701669        4.73714663681676        6.61081583404217     
**************************************************
     Configuration num.    299
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.337913061405280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04085055586960       0.427404602217761      -4.156895187292163E-002
  3.656150252885695E-002   8.19338015442835      -0.174145026106994     
 -2.697038223536321E-002 -2.947893000603877E-002   7.75557953655554     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12424819971051        7.81810068491557       0.234272222992542     
   2.24961641442835        7.53599427092133       0.258596466667965     
   6.22762917690815        3.69226758352162       0.283432528995061     
   5.75861753927398        7.31496079575337        4.18197970281840     
   2.14945652007902        3.55255168636536       0.298097046477013     
   1.63371728465021        7.27514022154115        4.17152477504586     
   5.55039789491896        3.44557966856976        4.24141167650359     
   1.74894425442828        2.93422289625922        4.17764348650090     
   7.86288884813016        1.44443755958753        2.44205571715165     
   4.02592995249651        1.35708132237288        2.30198853222059     
  2.758057908899429E-002   5.21075749177457        2.19028571610054     
   3.88901795804363        5.43068253177283        2.27490323251008     
   7.88495505889812        1.58123012689543        6.23307602249352     
   3.95415785086141        1.34167225804979        6.20546646819398     
   8.02827068227296        5.66108388349884        6.12757001352790     
   3.89580544194511        5.42572623863590        6.11741562046756     
  0.302354608946963       0.811889309678346       0.477193729587159     
   7.44621350895680        7.42706196097537        2.40861083748830     
   6.05451731072470        1.93354949088048        2.10177808689894     
   3.55383519537770        1.66816827601509       0.415602293477675     
   4.27533515802152        7.72549692781366        1.86673014048231     
   1.65668252408168       0.706878569722129        2.82195287604295     
   7.58367563252319        5.95022810624763       0.293393870844130     
  0.345602488529444        3.36928772997661        1.88259623078389     
   5.87477965788041        5.18660266871420        2.63988143644779     
   4.18487296180387        4.98739697188576       0.333037414835252     
   3.54853022534138        3.27497719839970        2.50948907115036     
   2.14298340760011        5.78243082583199        1.84111189258449     
   7.62246466155090        1.89548903923269        4.31428344659701     
   7.63229948476482        7.62111691463170        5.72331564188732     
   5.99091517553363        1.71185371909585        6.71106207602292     
   4.21450697740467        1.06518124096851        4.27830801545423     
   4.24207302531394        7.66343433134981        6.51212394177172     
   1.68954441339403       0.876519962120223        5.89150933116111     
  0.524358727546516        5.00386721578453        4.14065060932288     
  9.927856108115238E-002   3.33878301565484        6.45712180547566     
   5.79143756467383        5.11042864737340        5.81646917572949     
   3.70603646413819        5.81431339311192        4.18523693703415     
   3.54673695167614        3.22062974857012        5.79342400329050     
   2.00358006726321        5.68763463745919        6.46647452424252     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.471920165081     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.659345503731393       0.464951527088518       0.472389895144447     
 -0.382665100961003        1.16318820931990       0.261094265299592     
  0.198049338033941       0.161133873444194        1.08262901671016     
  0.129491866021349      -0.161024946958771      -0.676322930361787     
 -0.271935360684256      -0.270518534392730       0.201989181344019     
  0.213669078353006       -1.21258757346267       0.455022908198100     
  0.758317223241435       -1.04979591580746      -0.898199610762778     
 -0.578190126081463      -5.635730833767323E-002 -3.488833652784778E-003
 -1.408848428402735E-002  0.431257641709535       -1.06369067380079     
 -0.563994835959162       0.927992427813535       1.995901839103030E-002
 -0.662204810823665       5.905414422090275E-002  0.818851462873921     
   1.76383611521012      -0.231105043074966      -0.268198666696162     
  0.382110098489161      -0.475539884934132       0.453565259142864     
 -0.602882851883059       8.301012473536351E-002  0.502030194692283     
 -0.375922753674108       0.243400125760514      -0.732499375006511     
 -5.373825510890710E-002 -5.718596169179783E-002  0.385385962291767     
 -0.835798747445127      -0.125602845775659      -6.147998518312756E-002
  0.294218099133807        1.14377583028803       0.789357306552985     
 -7.187988229524395E-002 -0.298588072888205      -0.413438649759894     
 -3.029304791983719E-002 -0.427975914591690      -0.468918549958222     
  0.434359872619836      -0.882657930746586      -0.205165905773776     
  0.500401267421420       0.829644350476899      -0.696653410950000     
  6.130105371399723E-002 -0.391382124907497      -0.773994511600914     
  0.195550937982959      -0.179808766564989       0.186573442373851     
 -0.833431014991107      -0.106318827475731      -0.100247919411335     
  0.188726675446751       0.480624746004789      -0.462498487937798     
 -0.104206723748687      -0.270930508546934       0.874413098868198     
  -1.24365997283821      -0.117085270145607       0.184688571747709     
 -0.516973147266636       0.343069671487256      -0.121054091565634     
 -0.276338956724476      -0.873326804210787       0.158003604777290     
  0.284510484971636       0.126551469184913      -0.606604978194018     
  0.284421715643407       4.847242749546701E-002  0.188944732668537     
  1.347313274979880E-003 -0.448840307705384      -0.784207654780160     
  0.583517467062969       0.410413676190511       0.251756531380976     
 -0.471786254715949       1.018022735599928E-002  0.269332189988163     
  0.599663330210110      -0.205552387514545       7.233398588041176E-002
 -2.854175562864520E-002  0.878911457601435       0.348342091950083     
 -0.131415414293991       0.193905164691886       0.282465280751477     
  9.754649386109501E-002  1.495328244116470E-002  0.172540327487304     
  0.450527907174172      -0.215783522063275      -3.556407330314865E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.68764020391884       -9.59595095369605       -7.80163616061559     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.25574817310308        22.7829939281807        4.92151445654662     
**************************************************
     Configuration num.    300
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.337913061405280E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04928072814094       0.424321783078742      -4.957810632447303E-002
  3.655366991517448E-002   8.19417886309075      -0.170868977904339     
 -2.694613388751590E-002 -2.945242629012149E-002   7.74860670284744     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13111135139281        7.81702454223229       0.224456661373067     
   2.25846930583917        7.54048507885277       0.260605465163023     
   6.22735905092857        3.67510641367945       0.285758962432822     
   5.75760307768159        7.32225171361584        4.17047765234051     
   2.16269428481699        3.54763974704368       0.295782961430526     
   1.63739130418551        7.27252077149731        4.15534275155117     
   5.56492557111451        3.44947133950671        4.23011762137625     
   1.74611865028838        2.92106473480622        4.17776735983246     
   7.86837745731818        1.44238780049977        2.44723795651906     
   4.02024893361085        1.38276990414262        2.28811039753774     
  3.326976073658423E-002   5.19892645155613        2.20429203796970     
   3.89229436381948        5.44366566174994        2.26142140537415     
   7.89170775296486        1.60155465144860        6.21285663426408     
   3.93483425222190        1.32581961838922        6.20063731468229     
   8.03828854726998        5.67280108248423        6.11757850588325     
   3.90011379281164        5.43559028872198        6.09601181566578     
  0.300162147069193       0.786653941208025       0.458850945931804     
   7.46077848048815        7.47521475127790        2.40966678686086     
   6.05163475634628        1.90294618305780        2.08574069170689     
   3.57867432628637        1.66143250322065       0.434366941328275     
   4.26180655293117        7.72543978656473        1.86643188617201     
   1.61960296351637       0.741515051225600        2.80208940503575     
   7.56774645231835        5.95056961625200       0.266881211098355     
  0.351307930452962        3.36653736948381        1.90991988716263     
   5.85452311218656        5.16730957603950        2.61691350556006     
   4.17739743601811        5.00800619134982       0.304525643161785     
   3.57905559277416        3.27994675695651        2.50065262582479     
   2.13381104349789        5.74886130213561        1.85319991216236     
   7.63823775346791        1.88524107287360        4.30178698343759     
   7.61566136624612        7.61272112124926        5.68941398999755     
   6.00513335960504        1.70218254820047        6.67544378190116     
   4.21730560949058        1.07700801803019        4.26331341028658     
   4.23935232863261        7.66728638043743        6.47609857744957     
   1.66011283209187       0.879518852176485        5.85655148782944     
  0.520376010430851        5.01979226509104        4.11678861138639     
  8.590941686381881E-002   3.36934374444931        6.43919360506227     
   5.80253107538174        5.13019828725429        5.79834036371289     
   3.71110869974272        5.85501516809313        4.17203604128873     
   3.55041374684127        3.22957949579311        5.79906950589811     
   1.98836728188587        5.70556787640587        6.44925621019894     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.535413731261     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.655169793415593       0.533336960081333       0.520940959173245     
 -0.467445979441074       0.974775470225556       0.319856870972745     
  0.122872000156769       0.300828494912512       0.932746883575524     
  0.186111693650910      -3.629488548918133E-002 -0.693260481832474     
 -0.328283946287822      -0.119106265306657       0.209304702003457     
  7.169319641486306E-002  -1.10593991092378       0.399873077655624     
  0.678354469988048       -1.11442247905362      -0.753460493480318     
 -0.522346372777057       8.910652102504020E-002 -6.896984763763923E-002
 -0.499195507582556       0.325957529615356       -1.41553124757400     
 -0.278181742362043       0.333366236787349       0.323615771909633     
 -0.888732512551289       0.663203623359312       0.479810823795467     
   1.74267022700093      -0.248334957317931      -0.249803133302921     
  0.193600422263948      -0.778101571275063       0.505026704329005     
 -0.312505595226433       0.427677279095755       0.234507434897837     
 -0.553689985734718       0.382852414903951      -0.859127091877750     
 -0.114531741137209      -4.779966500692395E-002  0.390183540864427     
 -0.815753536533354       5.598835118512022E-002 -8.801534093626416E-002
  0.379282563114043       0.419975095760161       0.614281883783521     
  2.772403886051339E-002 -0.107256544920628      -0.408335051642752     
 -0.248553498699178      -0.321478864712300      -0.904671517446033     
  0.349111256195735      -0.738020247941827      -0.263423372877672     
   1.16057865535240       0.582625841977207      -0.457675936840628     
  0.183633229666029      -0.485641811836481      -0.244154050344623     
  0.160023347449667      -0.278477192285801      -4.595119100427470E-003
 -0.593610105184324       1.756472460366375E-002 -0.127820335424761     
  0.220191980491187       0.367314836894432      -0.312899752409480     
 -0.287189153392406      -0.120057179389518       0.857196711834465     
  -1.21518170931739       8.296340729077765E-002 -3.452964819107493E-002
 -0.686932699117666       0.584402733664816      -1.283991266813861E-002
 -0.126067576380660      -0.860395174576354       0.262223457276174     
  0.116887867784286       0.276575744411360      -0.459375618563878     
  0.143880838053873       0.120203557745303       0.241062489923757     
 -5.993635851754467E-002 -0.492082722349120      -0.601283638122498     
   1.02756354692086       0.466014925349286       0.385478402488758     
 -0.405594756142590      -0.123980419286897       0.439664324386426     
  0.715862436968278      -0.501639676558558       0.185332586897031     
 -0.169520080435036       0.760994112387427       0.281009284397379     
 -0.158222571379492       2.632501788822585E-002  0.297585496591538     
  3.260941367968990E-002 -0.107681835556898       0.145631703426702     
  0.596830320691792      -0.233968861130151      -2.864561279704835E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.82028433170356       -11.5374006958370       -6.59576659809593     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.97645700194741        23.0346557412381        6.39555699801640     
**************************************************
     Configuration num.    301
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.337200461332131E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05726354323513       0.420407181872355      -5.696400141872263E-002
  3.653301866120648E-002   8.19348066413480      -0.165787292063290     
 -2.692065377983891E-002 -2.942457624709761E-002   7.74127966538862     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13833285697156        7.81508251981379       0.217025135432043     
   2.26647659132839        7.54519315365947       0.265038505704918     
   6.22790134224796        3.65808194672375       0.290701037258860     
   5.75584980134330        7.32845620500726        4.15989858103278     
   2.17489448476586        3.54121343160948       0.295272928500924     
   1.64072797645847        7.26616489503448        4.14148027017403     
   5.58058932940154        3.45015698035891        4.21887747611018     
   1.74191823476801        2.90846529713724        4.17841460583331     
   7.87062958126750        1.44106835322434        2.44590562088601     
   4.01176085660882        1.40881064702062        2.27519013780832     
  3.457231877802874E-002   5.18954736362251        2.22178356050121     
   3.90359860797704        5.45495716629820        2.24693143343176     
   7.89927003515099        1.61698849756163        6.19613663477105     
   3.91391053005045        1.31107483637141        6.19775597210282     
   8.04418860645750        5.68481763189702        6.10408466131043     
   3.90465828263837        5.44467009111230        6.07698175344885     
  0.285791074532739       0.763035448559349       0.440743675966986     
   7.48199558100988        7.53072737271243        2.42000975521735     
   6.04692901600508        1.87142598929571        2.06391017409650     
   3.59932351035286        1.65019476007296       0.442991738896822     
   4.25282201327811        7.71077086404384        1.86211934240208     
   1.60219921848829       0.784879654467280        2.77620105928480     
   7.55437757612025        5.94235139133222       0.238080088773384     
  0.356471143483165        3.35737864824311        1.93549399520337     
   5.82325986913363        5.15199942895385        2.59373612635137     
   4.17372392868837        5.02985219224990       0.273279361147065     
   3.60611321073207        3.28346977673590        2.50474498567674     
   2.10728322861247        5.71725653290090        1.86603928070433     
   7.64382248649837        1.88271070927610        4.29197042942987     
   7.59651045346186        7.58870272487432        5.66244377634743     
   6.02144515533644        1.69751982403927        6.63371916145195     
   4.22274773418942        1.08952459067270        4.25153264689968     
   4.23963977832516        7.66283324467510        6.43276376710642     
   1.64657735987535       0.889511905264311        5.82776139938802     
  0.509563031917537        5.03503707246777        4.09966748623855     
  8.106877350783649E-002   3.38972265395241        6.42307608871375     
   5.81332473575634        5.15906558864587        5.78656553661821     
   3.71215615797435        5.89390092215305        4.16413246410687     
   3.55567801517173        3.23416866029160        5.80705193181875     
   1.98016272008124        5.72004434452958        6.43414377806176     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.608150085092     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.621847438919182       0.547282929972437       0.487574785193669     
 -0.544785041775622       0.744827728021174       0.349454241645037     
  9.329910733411562E-002  0.425455217972825       0.703595453930649     
  0.188061304616301       0.103609465269411      -0.652103767392662     
 -0.407866345742017       8.304478714241058E-002  0.182821193778652     
 -3.150248103569027E-002 -0.897875563749381       0.310769502140735     
  0.590791650674203       -1.14082461825766      -0.479558218982182     
 -0.464492369899536       0.218382058955840      -7.127997611857927E-002
 -0.768476049991704       0.274141715055846       -1.61118298024994     
 -1.475246370566707E-002 -0.410123032056023       0.676420914432624     
 -0.962263718682249        1.02009422676650       6.222764101632210E-002
   1.21578476981311      -0.164286889588297      -0.257946743016758     
  7.188062309001045E-002 -0.947780055698787       0.498212689093939     
 -3.495616952736758E-002  0.699267134015081      -8.768397942753589E-002
 -0.668303301999006       0.315565324510901      -0.915036863760925     
 -0.132723924775795      -2.768250761733799E-002  0.368608214104854     
 -0.729041915818009       0.168195167917727      -0.104820359851006     
  0.401298967268271      -0.243383608898147       0.417403483394428     
  9.857252788725111E-002  7.213289827519408E-002 -0.376504409753294     
 -0.417646031592931      -0.200417392104080       -1.20646126660073     
  0.245469274945409      -0.445922126032198      -0.278017591889192     
   1.57090987674754       0.313230914001216      -0.205245687141288     
  0.235738396072722      -0.486781661290690       0.320995065578425     
  4.910552858465760E-002 -0.274958368653028      -0.129817456787878     
 -0.208839924954727       0.112948735502745      -0.145384498549027     
  0.209291945027647       0.223622674474745      -4.888167351574584E-002
 -0.413386874303357       4.791606640896932E-002  0.721903823964729     
 -0.772051443133681       0.206633314547156      -0.178225152027358     
 -0.745202255888704       0.723956420383445       3.890432279318082E-003
  6.028645769757070E-002 -0.689463756246226       0.343009486803224     
 -7.930888054714273E-002  0.373500557716154      -0.274788829412977     
  3.611652730175857E-002  0.183687817463738       0.206105731942959     
 -0.103844613731032      -0.468530800560524      -0.345244806019209     
   1.26735394799789       0.416424141485329       0.466673865046756     
 -0.357563744209557      -0.238716607968121       0.614095508248605     
  0.780960705427310      -0.655518863473284       0.276493933059074     
 -0.287811822010176       0.531821383999869       0.113395043069421     
 -0.169995555827681      -0.157915938041320       0.200945390854516     
 -2.075512171213401E-002 -0.165699965847495       0.107555169869067     
  0.642529514273465      -0.215827498617521      -2.983250398711140E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.26618237580930       -14.6177943359845       -5.49703188550383     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.58620349576420        22.3219811400240        7.35203222356307     
**************************************************
     Configuration num.    302
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.337200461332131E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11738872939955       0.453690031989748      -5.931537040491193E-002
  3.508067412660474E-002   8.19644200646040       0.257615984384158     
 -2.702877361072440E-002 -2.954275243593613E-002   7.77237050974469     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.05343596431745        8.31659687789851       0.625389764252909     
   2.11055924009694        7.97605931467363       0.599291429403014     
   6.11271668345134        4.21493767167787       0.456855667119682     
   5.61663619426705        7.61888915065449        4.39235430212205     
   2.09793800209958        3.92838709235976       0.546405082209694     
   1.65813552264509        7.65144901480993        4.61638899032186     
   5.49817316849250        3.53045694092591        4.45108539853391     
   1.54834469534920        3.46621041366445        4.34407450278689     
   7.95222475687427        2.05501907669687        2.35846570946733     
   3.79645192655464        1.75400332983925        2.42378451539588     
   7.98963155846597        6.14949779874974        2.46162835617075     
   3.88964994238077        5.90085532477900        2.43035873796183     
   7.86534124730843        2.12642298006898        6.29703453194307     
   3.80113503802230        1.69470116147692        6.29716670092005     
   7.96240823744043        6.15614198213977        6.39958053976186     
   3.83964014300257        5.82833146847821        6.33933913386722     
  9.807870590204582E-002   1.09463219077290       0.425899708709810     
   7.58624805246719        8.02274692282200        2.96636756023382     
   6.03736770996756        2.30634628074206        2.15452016278710     
   3.62116854041456        2.03113378745467       0.495031612700453     
   4.24039191355469        8.00608856382883        2.21300763293549     
   1.72677463114620        1.37769394398789        2.78907298653200     
   7.47742476358036        6.23571690251760       0.569163385609576     
  0.254276996148872        3.74825303652434        2.20302296782973     
   5.68177106903071        5.64390490023985        2.78616061241840     
   4.09849542137869        5.41159463185258       0.565999836339840     
   3.48074901385731        3.61216823676772        2.70983821300278     
   1.96187257696779        6.13049192582767        2.10346662549162     
   7.69256307430941        2.60098518969338        4.45295232266799     
   7.38115912321348        7.88065168653381        6.03789718188161     
   5.87024303719259        2.17266192820275        6.52644655006052     
   4.11514718151666        1.48464616960104        4.26148914665422     
   4.08626552635639        8.00491647558368        6.82228548758221     
   1.69051404240912        1.37357614857739        6.01765392965106     
  0.360986436525102        5.55607758003346        4.49780089331958     
  0.137101014698540        3.75014036068859        6.80065913419201     
   5.75297814018103        5.48976437214808        6.01697533556309     
   3.54564064089125        6.16823682507441        4.43395911638945     
   3.57138926740270        3.63475434914488        6.14999541541923     
   1.91898860183481        6.18305824373655        6.71766963462637     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.444860727715     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.351727102587838       0.435482185408178      -0.149083514211530     
  0.252505628579014       0.270595547898133       0.423245375046048     
  0.239635697603753      -0.655996971470461       0.381864536237485     
  0.801786869630435       8.372344388092011E-002  0.432093671994168     
 -0.173170982594308       8.278386026976260E-002 -0.108577871944928     
 -0.722104512115806       4.594270232059108E-002 -0.426414182317864     
  9.667889630635004E-002   1.03449413354309      -0.728486016556762     
  0.791272877975338       0.196255269549999       0.558466500679734     
 -0.590659714017751      -0.124826799982120       0.197571618034033     
  0.193423102319669      -0.153212957819101       -1.12761420034795     
  0.188936592644160      -0.191607123347402       0.714216160626655     
  -1.17798991031439      -0.400091977120211       0.456662136050355     
  0.425417928581199      -0.510643430939337       0.166356169727155     
 -0.272410567281080       0.781362417601240       0.156627501562588     
 -0.383110624805678       -1.27261708003141      -0.213661431274143     
  8.376108267188165E-002 -0.485320915777800       0.560850669309502     
 -0.699460792264988       0.104365424240210       0.187032657317261     
 -0.104896297022646       4.494190590583674E-002 -0.779918481148218     
  0.295385686276187      -0.196620793000468      -0.318506904223582     
 -0.512302253752323      -0.441609817036291       0.119464655585664     
 -6.361789120343248E-002  0.450663160056158       0.259822785439636     
 -0.374290753580582      -0.394476379945900      -0.322706165879336     
 -0.229017832017380        1.13033255927276      -1.591651783825053E-002
 -0.246254751452486       0.242516808611691       0.115377339507470     
   1.06245235950899      -0.278550430016366       0.223398294855604     
  5.998391481807046E-002  0.421078105316915      -0.858686468149366     
 -0.185573514307578       0.300338812297308       0.423453359257151     
  0.151590488914723       6.062367859944879E-003  0.131222470925347     
 -0.229674967481419      -0.394282456766234      -0.714213612748344     
  0.242781468564590       0.827321700915780       0.496460397788084     
  0.996939834243679       2.277048596735993E-002  0.386470416927355     
  0.361061335209484      -0.536161596359467       0.901865481604446     
  0.415723972165799      -0.171962964112040      -0.195103876652129     
 -0.201320327495043      -0.388731301572838      -0.105719893743056     
 -0.214045088843552      -0.609518853649207      -0.380633601017297     
  0.100415914386079       0.321839580374337      -0.241152257376618     
 -0.498338484120827       0.309950698593583       3.618543007565867E-002
  6.900124880328812E-002  0.269934402148177       8.379064817935865E-002
 -0.572288228182329      -8.036459978366829E-002 -0.755372277936866     
  0.255886354157721      -0.121952911178442       5.712690140319115E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.2977766286109       -30.5012935559385       -22.2590218915925     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.30174043768908       -20.4278337598192        6.56494500885298     
**************************************************
     Configuration num.    303
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.337200461332131E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11240362650849       0.452132173541434      -5.250000279338687E-002
  3.508065406890524E-002   8.19912258575474       0.261021055200382     
 -2.701196840012675E-002 -2.952438415246009E-002   7.76753801808060     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.04552543909751        8.32313644178051       0.635719026291357     
   2.11394312499622        7.98866392299935       0.615065866209140     
   6.10333212976010        4.20853020761777       0.461145436260146     
   5.61834069595299        7.63088981217721        4.40581173471768     
   2.10143939085958        3.93175829378859       0.553742439574912     
   1.67026671737562        7.65377201982222        4.62418482098709     
   5.49284802107650        3.53788314328054        4.45473945457733     
   1.53243053299856        3.46701623564936        4.35119463046038     
   7.95936888069872        2.07646965962478        2.37696342822131     
   3.78029114644673        1.75827036289094        2.42030982691308     
   7.97705605160919        6.13803731475089        2.45098942842803     
   3.89126450154750        5.90662186386434        2.44086920128192     
   7.85217486918511        2.11237474629732        6.30668923587493     
   3.80130352434384        1.68134935999371        6.28567121654126     
   7.96265985710886        6.15439151298749        6.40649094232635     
   3.83389514990244        5.82477955589940        6.35613479953929     
  0.102496943461086        1.10240105013080       0.476811477781002     
   7.59125290938524        8.01325429090311        2.99995730436937     
   5.99981621248250        2.30783392741779        2.14223047466385     
   3.61514564325521        2.04337175878493       0.484990227546426     
   4.25098084623386        8.03508328235112        2.26965741445549     
   1.74179655714936        1.38135203337059        2.75150644537407     
   7.49383858332985        6.23705915626059       0.578249296194401     
  0.233357858079708        3.72621960354452        2.24705121417419     
   5.67293799830725        5.64234555474808        2.82265122330599     
   4.08774477535424        5.37856910454403       0.551587000883740     
   3.48588199253267        3.64875846444697        2.73948596704947     
   1.95433824729145        6.16119515136755        2.08687434456889     
   7.69852822264427        2.60127968602268        4.47228960177330     
   7.36675959273962        7.88272075417737        6.03638063682094     
   5.87259152084836        2.17402240960766        6.51676492396947     
   4.09360580683334        1.49797276058098        4.24674888224618     
   4.08565911540946        8.04082367077781        6.80853173317226     
   1.69691551719333        1.36868831574092        6.00890773268877     
  0.362302509595181        5.54023717338401        4.47863513279826     
  0.153900919448912        3.73567314453143        6.80728149322130     
   5.72939540817392        5.52147088102038        6.01662443137514     
   3.55594226603282        6.16486681985358        4.46270220725520     
   3.57881519861649        3.62530562575674        6.17392325669572     
   1.95278712830421        6.21224266329427        6.69649814626128     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.284163048716     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.436020888174682       0.533452748356554      -2.814104735988497E-002
  0.131193481962681       0.401644271936141       0.342587731782019     
  0.253011895632944      -0.739573903648030       0.352342268094573     
  0.743885788246808       7.345353882542904E-002  0.405363565658093     
 -0.212716230840639      -3.631458677660504E-002 -8.420011719140237E-002
 -0.778696914926939      -2.488268451736433E-003 -0.561021828640718     
 -2.027451323018516E-002   1.07434023188620      -0.768233514939797     
   1.08802112795636       0.253102768263472       0.664988902343035     
 -0.919214952318447      -0.345141183870254       5.520333725317834E-002
  0.375023345553326       0.223558795749138      -0.994079235041648     
  0.301835271202040      -6.346325221323124E-003   1.24489475137279     
  -1.28770344350530      -0.476116862111436       0.452670769234198     
  0.681472293760114      -0.494842256550432       0.293744074692904     
 -0.410445630585014        1.36910755898627       0.135554921287612     
 -0.372328414184002       -1.21003232844364      -0.373205180971052     
  0.234427314555532      -0.461605807663838       0.251720842740493     
 -0.784242267630164       6.497190811650438E-002 -0.372021370992943     
 -0.158162291328533       6.194357624120378E-002 -0.925947234814125     
  0.607061561466034      -0.175992704973738      -0.200554391949686     
 -0.474466109296698      -0.568816538983267       0.346461280217686     
 -0.110197887836636       0.133446716267790      -0.152920959818688     
 -0.404862223940033      -0.354737518314940      -0.154481529286673     
 -0.369977938773001        1.04825713687866      -0.137241423290841     
 -0.190291999693416       0.443473810127749      -0.221998658864252     
   1.07915669314667      -0.242573736078805      -4.858240419465010E-002
  0.143688338522038       0.719803375377338      -0.462383477499739     
 -0.262441439190007       3.847257224755439E-002  0.198049891845582     
  0.343240954051076      -0.177041376321768       0.261426107004710     
 -0.389037558849800      -0.490231400717640      -0.811535295384529     
  0.439329471304853       0.750901528641177       0.702004711359556     
  0.957370805052227      -4.417920631110177E-002  0.487080245159721     
  0.421772930965076      -0.542927217975725        1.10987492282726     
  0.549910944667560      -0.680195994158181       2.377143009071369E-002
 -0.357694869699138      -0.432159128901001      -1.180503748302142E-002
 -0.215496545768539      -0.484597460515734      -0.120049248714946     
 -1.447907272726343E-002  0.502845938206257      -0.264545248581005     
 -0.242647490084269       9.584749051637735E-002  0.171601498436770     
 -7.623945653290477E-002  0.343655243914368      -0.150965945249917     
 -0.584465068040771      -2.726661381418416E-002 -0.893283777449610     
 -0.153906031629227      -0.173328085155602       0.237657739307941     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.9112971003600       -28.4015235836553       -20.2349779021744     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.27830157971839       -21.0841193591081        6.55967648928937     
**************************************************
     Configuration num.    304
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.337200461332131E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97966202002322       0.101677763540566       8.414828263157103E-003
  3.572545636592275E-002   8.08080912994699      -7.532619896023146E-002
 -2.716777801367259E-002 -2.969468581190417E-002   7.81234249522991     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.91560252087793        7.83011663156771       0.767884516062053     
   1.92713831338941        7.79812500616992       0.908824872225761     
   6.03299963772354        3.72428444231704       0.839259287875069     
   5.79826784937477        7.38552802081684        4.80588693927865     
   1.92109046620278        3.62091691871548        1.00495154636824     
   1.81811040578113        7.46469487242402        4.76688814279071     
   5.64405754905962        3.48985875250241        4.79334792811771     
   1.74288798183176        3.46769876679234        4.81125987296317     
   7.84676871303113        1.69247779814684        2.94225100004983     
   3.84879896947109        1.48811253627716        2.93340918312123     
   7.90083577409522        5.70405155619626        2.94174402897571     
   3.95210663768925        5.64609470388452        2.84297526718195     
   7.92833484530018        1.60221105027404        6.77459337847983     
   3.83621517385664        1.57243527443911        6.79293663459601     
   7.92072798271334        5.62534738552301        6.89950943823161     
   3.87254253285505        5.47709395143923        6.75921257847115     
  0.299141181625557        1.47423956753428       0.895859898794611     
   7.60854638634874        7.59111374647048        3.23216206554200     
   5.88239144421811        1.97927830907217        2.57440380864872     
   3.42646959042203        1.74309295393089       0.950100556653584     
   4.21331296322199        7.65188719809120        2.46911905826922     
   1.86476216391355        1.25803843948295        3.15276956223727     
   7.53436119059164        6.00588147806762       0.929368042229584     
  0.245840053433250        3.70420877686720        2.69139683066501     
   5.85620625508828        5.36192736024894        3.14470156248886     
   4.21235755544866        5.13104726505076       0.770382522772577     
   3.45743485737531        3.61129288895394        3.22190230564572     
   1.90141410904371        6.01663972171989        2.56452633789626     
   7.59113023674389        1.96813856135765        4.87752309199760     
   7.63009124839425        7.62046991840787        6.54340700434786     
   5.90271334097858        1.71103094663085        7.19440670548783     
   4.33720181542187        1.26520704017714        4.74897013169016     
   3.92302869012569        7.61274682029323        7.04943906914407     
   1.81153627751246        1.38000760380161        6.26305010934449     
  0.353189639420932        5.29363881902181        5.02506292682618     
   7.93184610632224        3.77163561194276        7.35464733645426     
   5.80062461795515        5.42442851340751        6.42143900746190     
   3.60840555619886        5.87041596150505        4.79730656127454     
   3.76866407071443        3.58546171098560        6.34400298344133     
   1.87583455493085        5.61916170974646        7.27130822078403     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.199470164065     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.162105560050991       7.850670880797336E-002  0.160336104029597     
  0.654069560494593      -0.771270261210306      -0.126313076411452     
  0.125764597721712      -0.323078902354855       0.831337336807386     
  0.158413233162800       0.285000644127090       0.186346941598382     
  0.448306339780064       0.542759153848329       0.220753787414259     
 -0.406174614814368       6.777621435868764E-002  8.569524481353501E-002
  0.167691843234785      -0.208564618678992      -0.396035117713467     
  0.378794310995231      -0.446395621629857       7.750491905415764E-002
 -9.751162345903856E-002 -0.378691996563098      -0.385428439173554     
  0.245212717325959       0.974262535717367       -1.06268783763800     
  2.242436389710663E-002 -9.244327840523273E-002 -0.528280638783263     
  -1.18235764351550      -0.454802070763159      -0.856910119232376     
  -1.25446838828541       0.288478331673722      -0.100358734755228     
  0.114857322247598      -0.437378547501907      -0.355759730304623     
 -0.506757954910900       0.852112898322224      -3.673117709407607E-002
 -0.636710307937629        1.21730380041425      -7.698212242615063E-003
 -0.138942573943193      -0.657717716981247       0.440200382243973     
  2.324573795531915E-002  0.263811032291612      -8.183553504484411E-003
  0.130777647574915      -0.161056193988703      -0.120634005826529     
  0.110963781318932       0.154971859944943       0.741079672679881     
 -3.296377779048106E-002 -9.491488536534123E-002  0.289013753071805     
 -0.380843982576693      -0.280632702025778       0.423292091087685     
 -0.444277001278077       0.275587217174754      -0.341765023908597     
 -0.183272768555768      -3.408440676005478E-002  0.119307909296184     
  0.254167216484901      -0.170187711884102       0.451821219775449     
 -0.407623569937078       0.361148165009609       0.567112069001417     
  0.650310030401957      -0.610270798254775      -0.382481425993375     
  0.467939891624202      -7.916735861011791E-002  0.272316991770113     
 -0.298599734945311       0.463629355471968       0.189325925390888     
  0.423767707574783      -0.658783937657829      -0.101082204864161     
  0.272400704527780       6.286549249724088E-002 -0.313247566760287     
 -0.190324793276736      -8.581690957226541E-002  0.307221259808061     
  0.293676759250305      -0.539391061421223      -0.133690908205232     
  0.133939476031336       9.584756319038108E-002  0.624008062452719     
 -0.426690918888991       0.479618883299251      -0.488877343098177     
  0.594872580455989      -0.221924802255969       -1.19476777927246     
  0.611365062176358       8.987619712448801E-002 -2.329618057235961E-002
 -2.347994395785878E-002  0.534496460491285        1.14773157554621     
 -0.307791704975178      -0.651506720956499       0.255189259574986     
  0.466618531003604       0.256339389611969      -0.468244977694199     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.6379952342993       -22.4667273808961        3.87818065804160     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.3228959260950        9.27417597438400       -4.98355924041468     
**************************************************
     Configuration num.    305
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.337200461332131E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07389429630714       0.369503998338488       0.247601658722974     
  3.522432460850104E-002   8.04463568722849       2.360142693230453E-002
 -2.732866955974832E-002 -2.987054207539501E-002   7.85860832766902     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.88323082634008        7.55605137494604        1.63775691172889     
   1.86886048031804        7.24677639736511        1.53397367281135     
   5.90112629873726        3.36058253795686        1.75505043760835     
   5.51782528338847        6.90169717598888        5.55169215956589     
   1.76168254819621        3.30054604562689        1.47460789792853     
   1.46268419795562        6.81200646784765        5.49862211046058     
   5.35860276717870        2.86888008607663        5.60053335236287     
   1.36908998379823        2.83806312834456        5.59280394682394     
   7.65890771351907        1.20092961694954        3.70468536364208     
   3.56742602205352        1.00797365907836        3.56802145116587     
   7.64883228915328        5.24685151454992        3.75844207631271     
   3.67072375923035        5.14171783928655        3.52020774359817     
   7.58767946930190        1.11840310031883        7.63848560565133     
   3.65234045657732       0.951280468692864        7.51150770333228     
   7.48616717145720        5.28781965629008        7.60622493053318     
   3.69400746688988        5.08233253823156        7.47178945263511     
   7.95235007025640       0.821563717050241        1.72207508378371     
   7.30705076194931        7.18847860705371        3.88095754920691     
   5.70437633152002        1.39622101956431        3.32111393113589     
   3.27116917814856        1.22331814536134        1.63106961086014     
   3.85091952436834        7.16864463679969        3.20194477166712     
   1.54517945306105       0.510882431840431        3.77976572699596     
   7.36399340708626        5.43288679882584        1.65921171559015     
  1.448494479308646E-002   2.87358112541570        3.02130307893998     
   5.60130266643183        4.74139184991640        4.04837018116301     
   3.85348266956263        4.72541488197628        1.58910570627050     
   3.22500068431167        2.84887992375161        3.84096927065145     
   1.69772988680632        5.21528075480582        3.23735137000265     
   7.41342788486013        1.66241465070653        5.61764971294630     
   7.24695041893680        7.12962952678593        7.35124814181959     
   5.71612056825239        1.36854347164062        8.00256585158678     
   4.10232858813913       0.751387606403628        5.57406021362757     
   4.01551455072683        7.17555139692131        7.75352951974908     
   1.43368093507085       0.595171685500527        7.11353004282426     
   7.95407897214856        5.08664280957211        5.60266643554111     
   7.94498898189283        3.44609276946902        7.88836408826138     
   5.52454567081230        4.76569737067186        7.25179132598814     
   3.44689901933333        5.49629899299857        5.52826377714053     
   3.39933692869656        2.91455579605030        7.25065060236983     
   1.90443016408712        5.38686289242205        7.69971577778923     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.288161379154     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.697683795789249       -1.11632813924256       0.864090851571975     
  0.522928288719839      -0.864651412525874       0.462406532671072     
 -4.890210422277735E-002  2.040359631758674E-002 -0.281674363365449     
 -0.135235297721252      -0.314587795246773       2.546530705390179E-002
  0.418177797059309      -1.175705125637640E-002  0.594861396886462     
 -1.816384115938775E-002 -0.153901175234595      -0.313821499717504     
 -0.298932734946755       0.558346780377439      -2.788417588682587E-002
  0.413753655358504      -0.633944420024578      -0.801035789431269     
  0.452587300628457       0.156917900623135      -0.238167349880244     
 -7.319330599812024E-002  8.230541393896584E-002 -5.084316176172832E-002
  0.390143158197460      -9.845841900577064E-002  -2.07300793976156     
 -0.631699922402131      -0.782197846865581       0.310914925052133     
  0.824762007063430        1.00412261548378      -0.534782646610021     
 -0.300436696652107        1.24201164968512       1.689664833590289E-002
  0.831382793594907      -0.962041951990099      -5.194345647706897E-002
  9.842398423382828E-002 -0.128409560978209       0.345152010201233     
 -0.479928327846735       0.328511832244903      -0.109971388649540     
  7.723305064919452E-002 -0.400180946750670       0.547722863536910     
  0.426477431558316       0.432623912698643       1.132030687271961E-002
 -0.289462000598600       0.226337055154105      -0.864486888634963     
  0.780120534095487       5.688160657464493E-002  0.227675768678206     
 -0.726982784310894       2.082768985406829E-002  0.398796625600695     
 -0.437583313955714       0.435448668840800       0.801885280032640     
 -0.717919136712735       0.636634558102982       0.642927973113186     
 -0.371403746630002       0.165084931227165      -0.856283729349826     
  0.623079552274740      -0.235603512991526       0.421181772819387     
  0.144679743949280       0.375383342430688       0.652764972838531     
  0.296092929267024       0.463508845250974      -4.757517480819422E-002
  3.041137966049999E-002 -0.264368113840442       0.558925857453853     
  5.584688857617867E-003  0.480170409003037      -0.463154984421299     
  0.369943816125709       0.619585564333073      -0.306856857863236     
 -0.415620908791468       0.158150918928350      -0.199264372897661     
  0.203093078746417      -0.343447942962302       0.417804488123438     
  0.121515968473510       2.375815826664543E-002 -0.134244860449499     
  0.425229674295121       5.152941351719174E-002   1.49172104920746     
  0.311451346757093      -0.581495635115259      -9.156774875833547E-002
  0.496916840522957      -0.104706230011494      -0.304038052189537     
 -0.110257588640060      -0.133569786069123      -0.437486731214780     
 -0.704740917222617      -0.383726473134855      -0.609792620382044     
  -1.81822199229036      -5.367905161572293E-002  4.755617831929256E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.6975591244657       -3.07961186876219       -29.7026034089989     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.83338745821182       -2.88688219825013       -21.0358967344040     
**************************************************
     Configuration num.    306
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.350686539568699E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07832591637381       0.368496928014863       0.244706914996327     
  3.524404198799869E-002   8.05041174271866       2.522887133530567E-002
 -2.734255058138440E-002 -2.988571418759405E-002   7.86259994211668     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.87301309476985        7.56076258012040        1.63729353055389     
   1.86953970309471        7.25850629477962        1.54312768551617     
   5.90290443640061        3.35866095851462        1.75479277439189     
   5.51465710945493        6.90540509873695        5.55814372854576     
   1.77697896486973        3.30293810930732        1.47959889397858     
   1.46370011466223        6.81590218005036        5.50087339630054     
   5.35827530834699        2.86682340996942        5.60353876609715     
   1.37415976184615        2.84491163640850        5.60566707100307     
   7.64271060410677        1.18870347578387        3.69261504642301     
   3.58979031152398        1.00315995383354        3.56540946806949     
   7.67371667539491        5.23436671480924        3.74796840999115     
   3.66820764043906        5.14764451940746        3.51832118056887     
   7.59749841161354        1.11582871511030        7.65868292087871     
   3.63805348680375       0.974034931322005        7.50493858001131     
   7.49521403957275        5.28055726521599        7.60181377542497     
   3.70563389716661        5.06438880831216        7.45651549333612     
   7.97576553894908       0.812645446584433        1.72834350969937     
   7.30632334696855        7.18398736577938        3.85606144436344     
   5.72644685395854        1.40174025853513        3.30180663569881     
   3.27278019574409        1.17623789521664        1.61227942136249     
   3.80684780209538        7.14907192644539        3.18770347653534     
   1.53695333646101       0.486768107947285        3.80683236627740     
   7.38893452328032        5.42547047739873        1.65405224459821     
   8.06967350934136        3.23761774882274        3.26579737514663     
   5.56428116340181        4.73214573320808        4.04362478931236     
   3.87666516063501        4.75466672803060        1.58156915907336     
   3.23130315981810        2.82047187259128        3.80846795222884     
   1.69139864196881        5.24866317690645        3.19941549721872     
   7.44707680952229        1.65059162535961        5.58912929802038     
   7.25473738764984        7.09170583380710        7.34092045766981     
   5.72054457260579        1.38073023545854        7.97966829864712     
   4.10472183621684       0.747439794547308        5.61367879818884     
   4.02600632282254        7.15740615431185        7.74866371019992     
   1.41927273976408       0.608358807107097        7.16348913979144     
   7.98791518046284        5.10232926438504        5.61057106863438     
   7.96788064808574        3.39496936783112        7.88879075510818     
   5.53929397406110        4.79635811074420        7.25435057492443     
   3.45279713769267        5.50094306894347        5.55866743840496     
   3.39025866757279        2.90197218614066        7.23614080717004     
   1.91342806928908        5.38930257637794        7.73049539160872     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.157874795827     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.672284068472190       -1.23001319192678       0.566049950302373     
  0.588747935861042       -1.15095911011236       0.298200869886775     
  4.951752080083741E-002  0.195358799096768      -0.332630835221001     
 -1.909818763739257E-002 -0.391509574718589       0.131665481098595     
  0.238760608341951       4.069861769375979E-002  0.554417235802779     
 -5.281175546077381E-002 -2.375531919607352E-002 -0.161961703262380     
 -2.279808716051011E-002  0.507748520643490      -2.395155582162624E-002
  0.244158780502731      -0.812995926842620      -0.810126284405245     
  0.990459676341847       0.131262109349814      -9.020796999990047E-002
 -0.448330126693684      -0.285263470901592      -0.148883766482236     
  0.141123418950918       7.534015994219000E-002  -1.98778536094015     
 -0.673689961202122      -0.774174571320197       0.207790393950588     
  0.778669510498295        1.02974727653657      -0.685742197892841     
 -0.121236164116188       0.158795725816566       0.323573910354826     
   1.02698658096430       -1.39373199916759       0.139179720989661     
 -0.263158033866758       0.284987726154406       0.813629517274011     
 -0.906621288235047       0.417795027199039       2.392025707242099E-002
 -4.836450068903698E-002 -0.427615551240657       0.640589476983477     
  0.128811021309415       0.315522196847547       0.111465517798811     
 -0.134646901039389       0.596968480759693      -0.725708273286035     
   1.14030241711770       0.334622193019065       0.484569168564490     
 -0.706847317697504       0.180319046438522       0.257233457900489     
 -0.550398702008917       0.347101024366693       0.724275765061276     
 -0.526441694376400       0.680715697258078       0.569794120402340     
 -8.066591223274765E-002  0.169611384955436      -0.768504338584358     
  0.615180390362763      -0.523617322140614       0.467115705044338     
  0.104714200497284       0.741007617085217       0.741131253644902     
  0.452002259822258       0.127575807685085       0.203451695663175     
 -0.283239160601301      -0.184234203157417       0.634570602121864     
 -4.341961669046879E-002   1.16140435588807      -0.369576817842081     
  0.389136414349166       0.497826575328759      -0.117869913469315     
 -0.347312948969004       0.274588651954632      -0.701670331868761     
  0.191474167796675       0.278172400077922       0.360944740868414     
  0.340393564888431      -0.104700134407833      -0.436464347636666     
  0.358354222075419      -7.826077025051809E-002   1.26523341028765     
  0.155140469759537      -0.115797398471136      -0.147404087515507     
  0.519880741083537      -0.447455949247417      -0.463674145297047     
 -0.218851167694233      -0.238397329155817      -0.894374753605008     
 -0.647902431303663      -6.793208763640599E-002 -0.535577223107011     
  -1.67598730887605      -0.275857368516826      -0.136776602484267     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.19369644813673       -2.52216405416709       -27.8925784525860     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.82003088429847       -3.28362682590590       -20.7864887198599     
**************************************************
     Configuration num.    307
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.350686539568699E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06812305053069       0.324167599125851       8.252382236760129E-002
  3.529286339214330E-002   8.09208406626959       6.396734252847169E-002
 -2.716961204734913E-002 -2.969669043170839E-002   7.81286988842443     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.69482179922130        7.42862925841765        1.54895142135153     
   1.82474236707652        7.26663603626910        1.59942235642762     
   5.91963249471812        3.28327242431496        1.57547739298250     
   5.45462661315084        6.87458769673670        5.47968651406204     
   1.92779158210850        3.23385783722742        1.58425723847497     
   1.36598003496994        6.82353552093001        5.49538238769388     
   5.36689817224847        2.86275762673801        5.40273554801420     
   1.42605911923132        2.69777433745813        5.49017652377807     
   7.58703733703399        1.17563153837658        3.53079347644805     
   3.57102045368834        1.12346024571913        3.43836317446100     
   7.68637745469037        5.28078797799159        3.41707888263009     
   3.66621388315490        4.90635506983942        3.50856155651529     
   7.58807435846030        1.23373288706689        7.39111782669695     
   3.53237118440466        1.00936260409640        7.28890589727022     
   7.84730911738977        5.28728959950717        7.43768342788060     
   3.57571885563052        5.04161699009221        7.37009564981034     
   7.87720994728416       0.745205957440771        1.47416849941716     
   7.29474207908042        7.15066906185178        3.85482592277408     
   5.76532798862026        1.45916967802546        3.29267572972704     
   3.31071070730888        1.23315205050491        1.54533720992024     
   4.06726178228794        7.21537822065560        3.26102844937045     
   1.46577196518146       0.503698051093293        3.62352456052292     
   7.01433089505176        5.44476654653548        1.48300838656614     
  5.650446741140547E-002   3.01339615714859        3.09468734968789     
   5.56035730847510        4.67091486865385        3.77606305126305     
   3.85351671692778        4.72516240330782        1.52980802940838     
   3.10658942959302        2.96771665469176        3.81497929431187     
   1.69747636106755        5.36825209192249        3.05303790580091     
   7.40172299674201        1.50433301000360        5.45239063339315     
   7.40092867337568        7.00035425843468        7.13497749737531     
   5.69396363455193        1.52207163005004        7.66188164315737     
   3.78673807721295       0.736424382313553        5.38721740944285     
   3.85677064142628        7.21043072964328        7.68343560084136     
   1.38554064435423       0.523296885527475        7.00420894909997     
  0.109447858433120        4.68592669342345        5.42683124142758     
  3.487769881017570E-002   2.99990767771073        7.79144177550702     
   5.38361367359513        4.77949817585169        6.89472160205254     
   3.24253474363962        5.35234020066571        5.49106318019630     
   3.29906520208548        2.81962378112269        7.11841048199454     
   1.74095057782062        5.39910904376834        7.76962020293885     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.246829344367     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.362364785910857       2.743896603308232E-002  2.746669942602186E-002
  0.374397485145433      -0.235145403167355      -0.272737394550112     
  0.464475955065080       0.492348204786798      -0.716131541421608     
 -0.229604718561413      -0.279524752040023      -0.157405603413972     
  -1.24120114241344      -1.224621648721401E-002 -0.702802791252229     
  0.180640534644930       0.251393942460493      -0.766906190924822     
  9.165596456594574E-002  0.309932836612771       0.939111713464753     
 -0.554516448570908       6.432750006291880E-002 -0.158177344503765     
   1.77271756137259      -0.481044783256118      -0.661233072258738     
  6.224492857008840E-002  -2.24894248930420       0.704199068222419     
  0.387222251222554      -0.501049888212258       0.663976064046262     
 -0.991294769041217        2.10277429171128      -8.167814052387781E-002
  0.456405104569021      -0.540869455820002       0.568019903035304     
  0.118664177843117       -1.11254664483347        1.02762881761511     
  -1.11447687767101       -2.20417592120779       0.967440341911343     
  0.227726600610017       0.126389618689923       0.192457745330206     
 -0.983051508400314       0.356931735521715       0.534749756345482     
 -0.154708002383911      -0.502389905970600      -0.152359816723643     
 -0.905204112492360       0.526567714296867      -0.486273384000069     
  0.152215598668250       0.266256359853699      -0.307476738777428     
 -9.289627585366318E-002  0.376149823929752      -2.073739730789751E-002
 -0.464647735157043       0.350231281551892       0.535963923791677     
  0.599441968772973       0.131528295775297       0.452169736595740     
 -0.754311144641498       0.350877967899930       0.133375417148828     
 -0.226878534811018       1.070941649476697E-002  0.327569177599696     
  0.874517377483889      -0.385967898520472       0.152424782398781     
  0.806869595730244      -0.513527748476725      -0.158659473346668     
  0.263398942681307      -0.297993943832370       0.415519237309264     
 -0.176481015176398       0.415307235783785       0.179734394107699     
 -0.869395078786232        1.73890791176663      -0.611552614788560     
  0.208061894681653      -0.362573037060502      -5.580257884612974E-002
  0.573170119362217       0.327018816632278      -0.467321000182536     
  0.683618024197160       0.105725295497960       1.918510229280931E-002
  0.348321092045958       0.542505352303519       0.175750141904656     
 -0.208201996128238      -0.234742832861003      -0.351918460489413     
 -0.159396373133779       0.366256378896329      -0.587116245395274     
  0.630070800671435      -6.964030388676246E-002  0.175534583475067     
  0.348066248930695      -4.319399132849555E-002 -0.975786858994615     
 -0.577769982068642        1.13621898574282      -0.483088343204354     
 -0.272397629277548      -0.332392941368673      -2.804916075944774E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.55549010900730       -2.97949148853965       -15.2469432953237     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.611575233308742       -2.77093023833603       -1.81251442942452     
**************************************************
     Configuration num.    308
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.350686539568699E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06441966783554       0.322241910480696       6.978584110465434E-002
  3.527425982169682E-002   8.09142416540247       6.850592633604757E-002
 -2.713641855151444E-002 -2.966040956879281E-002   7.80332479578057     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.69061244193951        7.41610992430037        1.54365487692806     
   1.82081259001208        7.26231628702753        1.59585548360719     
   5.92252963941478        3.27348692350286        1.55581362656527     
   5.44967620054744        6.86812063814518        5.46778975158823     
   1.92319910035782        3.22733020887801        1.59167194472669     
   1.35363628608033        6.81726462887147        5.49017090704559     
   5.36686169056755        2.86471504059317        5.38289734329260     
   1.42674068669546        2.68119841048872        5.46456655512546     
   7.59874787815045        1.17478323100009        3.49834427724570     
   3.55838349054035        1.12026271917275        3.43905201324527     
   7.66896772899798        5.27774311895073        3.42326830086129     
   3.66199776390154        4.91454575188725        3.50890725302239     
   7.57134913855484        1.22043371723743        7.38316151029672     
   3.53024362322078        1.00246328834047        7.28312518216711     
   7.84826866093428        5.29977301613636        7.42206028169521     
   3.56956965262248        5.03952438522743        7.35312151184288     
   7.85587104637264       0.750400704621578        1.45888511451616     
   7.32223273786177        7.17399294913720        3.83969728762586     
   5.76003659754984        1.49796383050314        3.29276113583425     
   3.34102687198411        1.20386957374603        1.50394297813024     
   4.03504931140563        7.21146237880022        3.25251892361755     
   1.44967983499606       0.506152687321189        3.64122603708171     
   7.02378596128886        5.45537854804439        1.52008405439733     
  4.916756587642135E-002   3.04235567009946        3.08195355487600     
   5.58361475391010        4.66948341242560        3.78285634542506     
   3.86857533978791        4.71625491379937        1.55511996966284     
   3.12998217468980        2.97414981932607        3.82604790902552     
   1.69860704007996        5.35736589291757        3.07405244909756     
   7.42977808567400        1.52553674890376        5.42857235672022     
   7.38275015384673        7.01421521996785        7.08561818921768     
   5.69181193308956        1.48371684450263        7.63856222613976     
   3.79599345590270       0.725267193908139        5.38614709081430     
   3.85708954201772        7.19612874822301        7.65167979521043     
   1.36929665763630       0.574329631893492        6.99862309231700     
  7.542575419659918E-002   4.66768420113595        5.45480884244648     
  3.318709466145765E-002   3.02353002727381        7.76934735188632     
   5.37297397559790        4.80764454803326        6.90363671271228     
   3.25032025989294        5.34589305346887        5.47129468861263     
   3.29424751645932        2.83872869164438        7.09013806525536     
   1.70341909829518        5.43952297922710        7.75128833770202     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.469676001208     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.223063244926107       7.340742452845150E-002  1.217740809309390E-002
  0.373850994179282      -0.235046425947806      -0.167784407002622     
  0.449453025771296       0.588189268070706      -0.603630894159956     
 -0.206113700207399      -0.220553271545171      -0.113655314581923     
  -1.11591534951515       1.996643935809327E-002 -0.832985411713222     
  0.221902585719957       0.343471755466846      -0.672696916721269     
  0.192189124808631       0.280565170863992       0.979210254700028     
 -0.686123437907930       0.142432346460750       0.135735868277304     
   1.22163594305413      -0.345145175806823      -0.310739717736138     
  0.253677780075482       -2.25641432096961       0.478475358207652     
  0.451374164960929      -0.355136522776474       0.632729379885623     
 -0.786817583249509        2.01756961115519      -6.023427905809895E-003
  0.625394081045043      -0.353515799977264       8.913907606558114E-002
  0.100302506603365      -0.778152625221165       0.811490356137588     
  -1.35856916929350       -2.24065112544965        1.07283379592124     
  2.579617414268107E-002  0.165148263305076       0.325354103132639     
 -0.805886099337723       0.297238902424232       0.693234716725980     
 -0.307697447837150      -0.700269507647159      -7.952696450767521E-002
 -0.700037343304064       0.300373477630938      -0.551279436894525     
 -9.438049841335745E-002  0.449838662687141       0.144055223950647     
  8.566532000457136E-003  0.389805174690602      -2.932748719814418E-002
 -0.161373263709354       0.452610975326197       0.245351245962079     
  0.561657005986618       0.164619062216133       5.932852826557419E-002
 -0.606568298097455       9.641211269393003E-002  0.119807380543670     
 -0.473906284606514       0.135139318152802       0.297430552197846     
  0.621223561111103      -0.355385972045808      -0.110684360859997     
  0.712402175499270      -0.663550962278020      -0.359973148131707     
  0.261958687037918      -0.216767274146859       0.289869706090630     
 -0.383958908411332       0.378864161253543       0.135051938991356     
 -0.803982167963174        1.59088890047970      -0.397723901181186     
  8.686579165472701E-002 -0.186373966740784      -7.215217614044562E-003
  0.471328204966430       0.368619672159855      -0.526229804293466     
  0.584193132705273       0.106107591298576       0.124914649901753     
  0.552605363709253       0.162058093137499       0.161154058008465     
 -8.947959031923430E-002 -0.122964083482627      -0.724008141856521     
 -0.185416917863906       0.317432257895879      -0.338212150330745     
  0.695958514313910      -0.203990698103683       0.193700950661551     
  0.241517359638443       2.179522233308634E-002 -0.925396521645553     
 -0.462207007012681       0.814127522571622      -0.297798411414326     
  0.311879379281986      -0.428108424093032       6.352852366937044E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.67237044707426       -5.49307296789315       -13.1104403109398     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.54380762283762       -4.31307940629457      -0.701892442005916     
**************************************************
     Configuration num.    309
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.350686539568699E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06108820140279       0.320273840117786       5.694607339458525E-002
  3.526074652971922E-002   8.09027383965857       7.095178492495696E-002
 -2.710386330258073E-002 -2.962482631694859E-002   7.79396323686510     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.68714625151516        7.40319862499238        1.53713816007140     
   1.81815521692849        7.25604517748580        1.59066926196999     
   5.92762537862717        3.26431622926828        1.53452646292658     
   5.44465729483874        6.86177581679470        5.45416214826214     
   1.91654474480160        3.22116534060536        1.59716619599066     
   1.34131433695116        6.81164118247504        5.48218808424576     
   5.36652837454627        2.86730616389208        5.36424423519966     
   1.42565368373182        2.66494321014852        5.43806885802264     
   7.61615565677426        1.17223263805681        3.46362811515571     
   3.54684807802923        1.10770702963090        3.44131492916863     
   7.65462884346843        5.27214640837328        3.43005131564564     
   3.65453092306830        4.93149496450916        3.50933014349492     
   7.55810720797833        1.20621113065599        7.37601638107117     
   3.53044640398860       0.993470731615613        7.27973504287058     
   7.84518788679620        5.30146371115907        7.41077815413776     
   3.56548019490613        5.03849586644839        7.33787305666587     
   7.82329377446213       0.762248550787639        1.45327427733933     
   7.34662229545836        7.18747905613684        3.82312266223939     
   5.74867607436105        1.54318147269472        3.28297467364423     
   3.37168688123656        1.18225558297837        1.46093204886014     
   4.00165380532334        7.21353651910479        3.24135539747720     
   1.43180150766090       0.515889663072156        3.66236211277986     
   7.04468541077535        5.46825653926764        1.55062216194410     
  3.390788688514578E-002   3.07170888360211        3.06917748589254     
   5.60511150148023        4.66856168577306        3.79390529786805     
   3.89433722155613        4.70358814637390        1.57805038672163     
   3.16285493042073        2.97179374371028        3.83131421832264     
   1.70559925311358        5.34363484265556        3.09534110191937     
   7.45198426698137        1.55317027843319        5.41181622880738     
   7.35243886049265        7.05539719116551        7.02818801695352     
   5.69198055651260        1.44593015606531        7.61614734272434     
   3.81049256079950       0.722707867388881        5.38086736135892     
   3.86761074424057        7.18099471243093        7.62102468872468     
   1.36277650801165       0.625388337679646        6.99740552185282     
  4.425391278347592E-002   4.64941869122317        5.47138045807775     
  3.170505362303310E-002   3.05357726257040        7.74218708415821     
   5.37555896726518        4.83376080766990        6.91494192875419     
   3.26146804795365        5.33748095364801        5.43738380983955     
   3.28471710897553        2.87290254563512        7.05813137524278     
   1.66745299738187        5.47236089532305        7.73153460762108     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.684785606252     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.147719330174949       0.117467594815451      -2.374731199112457E-002
  0.319636613042379      -0.206852605046352      -7.015077202157342E-002
  0.376533518586672       0.656991516255182      -0.433175705904575     
 -0.133042154342604      -0.170891281795706      -6.785602796668619E-002
 -0.916287503634994       6.994316988318820E-002 -0.898511713376709     
  0.204430597171984       0.374391589396930      -0.575385472087667     
  0.257941259967202       0.267826788770447       0.961374024161359     
 -0.702079471187034       0.285022139636023       0.364960131369593     
  0.364806249083096      -9.617240512824500E-002  8.709498066249695E-002
  0.475743619755229       -2.04616988779539       0.250429053867650     
  0.465115255138555      -0.206202603745079       0.636924321626785     
 -0.514481578162734        1.70733607157294       1.575181819899298E-002
  0.736394852210753      -0.233862915047179      -0.396552670615268     
  9.224376581984170E-002 -0.288076554862352       0.434336278361705     
  -1.75109229268660       -1.65399645671089       0.884800849037194     
  7.587081666265719E-003  0.143753971752249       0.300226130137316     
 -0.470795505353102       0.196409713530898       0.770508733699050     
 -0.417400163271359      -0.805194224877739      -8.466001149836111E-003
 -0.343911046452396      -1.392432789349831E-002 -0.559549291514043     
 -0.366991256294904       0.539043979288693       0.591993323551177     
  6.885990934750379E-002  0.342024624669476      -6.278530467062887E-002
  0.237571367515281       0.473134865001900      -5.951594776840062E-002
  0.496029824042011       0.198212642618709      -0.325551167287712     
 -0.380118423910940      -0.197874859236430       7.022579813540641E-002
 -0.708738249196306       0.307819414310353       0.225401532882684     
  0.305521013772269      -0.279980576049415      -0.317517445786989     
  0.519474921471592      -0.705602088538088      -0.532970058110305     
  0.232729855097617      -9.226170626020648E-002  0.107148683583303     
 -0.539691183661152       0.286193375973528      -1.204348745007562E-002
 -0.492329171680352       0.837222689041548      -5.101596877921209E-002
 -6.505687543868885E-002  3.108731213912470E-003  4.030549487392510E-002
  0.339155198147741       0.343946640160196      -0.447850429109047     
  0.402417549428281       8.160477305401180E-002  0.213499180097290     
  0.683027247856403      -0.198574625541017       0.203952532621596     
  2.447346817179490E-002  2.562457431472128E-002 -0.922837437639503     
 -0.191315685795336       0.202046484560228      -6.526833014755849E-002
  0.623522611445222      -0.286235801678087       0.240181488599553     
  0.134851127939260       0.139761635394223      -0.661539813733020     
 -0.321908750602938       0.321872021388837      -5.771759980637110E-002
  0.824715709113664      -0.432224865798118       0.159304134516635     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.45843538628303       -10.4325104019852       -10.7155415399118     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.19285186521170       -5.21473550715608       0.889517996059195     
**************************************************
     Configuration num.    310
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.350686539568699E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19187921996203       0.262241490692085      -0.110891867668459     
  3.495991610302494E-002   8.04575513230173       0.101420573734325     
 -2.708144522464860E-002 -2.960032310748196E-002   7.78751671403756     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83852956360551        7.19098983837606        1.41526161058516     
   1.92214903953602        7.08732005394741        1.65363581737036     
   5.84962891874247        3.23026459839947        1.38362027988553     
   5.49600915633133        6.79031651012176        5.33372982636694     
   1.70986170445922        3.10960370413817        1.40427410778593     
   1.29354628819394        6.59679623275491        5.41793261930994     
   5.44193987089128        2.73212101113952        5.16709510575673     
   1.22605318451366        2.53000843689743        5.31820920521449     
   7.74801725254431        1.05656113595129        3.12061598422840     
   3.55110336547483       0.907141461159083        3.48775686591921     
   7.74843471412116        5.02610499076305        3.37838076848725     
   3.65173301900143        4.93082227281148        3.42336559131508     
   7.69127736019539       0.918901187913888        7.12843042557701     
   3.60483690979027       0.890006391471133        7.23498448240727     
   7.66447845102961        4.99096969672163        7.24338794979061     
   3.63748495401271        4.86364767866147        7.26613312652401     
   8.03521754016255       0.422861726451651        1.20957804794619     
   7.34180713342209        6.83125734295338        3.78231774797096     
   5.81445091590429        1.26254022904440        2.81831043846205     
   3.24512958638513        1.25053968784036        1.57161113307130     
   3.93786497595312        7.13909202698252        3.08169788232798     
   1.44939245133292       0.493646036944768        3.60296049611159     
   7.29446428462682        5.43134996562198        1.57026550761958     
   8.01573189576903        3.16455549172963        2.84692177689642     
   5.55215551819353        4.61440476405156        3.72837642758444     
   3.78943831682234        4.55009583730255        1.43127531509649     
   3.20628923223145        2.73887851194395        3.72078013024737     
   1.76068309696883        5.27364662893743        3.09865879403922     
   7.44287566089263        1.39417444706289        5.14764792360757     
   7.29696897252501        6.96068866089908        6.80634073175192     
   5.73380967376567        1.23341210929310        7.47472439416854     
   3.98445312605016       0.510681313254275        5.29927866902737     
   3.91810484239644        7.02251757332296       5.566865211921172E-002
   1.39162917530517       0.520869427430591        6.82483289369930     
  8.534439240173335E-002   4.36669410935823        5.29493682525384     
   7.88942114127617        3.17298284764028        7.62212378574013     
   5.75262252376895        4.70953664299650        6.99636274004581     
   3.48609492403541        5.33018260727612        5.35622588753172     
   3.23581860390538        2.73897584778683        6.94087402392091     
   1.56714233495418        5.05385981119418        7.58519048098538     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.955091197873     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.142898050217855       0.904439501495055       0.526723760335579     
  0.310469857098535      -0.209761057405126       -1.21344380345695     
  0.254075451290695      -0.632887495405569      -0.246942602878602     
  0.402999364613254      -0.559954868202412      -0.334259976564024     
  0.451898102235787      -2.511930015724543E-002  0.303596875417091     
 -2.870991327481896E-003  0.248444791398449       1.752538159847180E-002
 -0.210731080055226       2.901028551051756E-002  0.815613243352181     
   1.99377171580568      -0.970694050977411      -4.170431108255005E-002
 -0.487468396349803      -0.553980757376811       0.198703161879140     
 -0.121188789259587      -0.241935827585022       -1.97530557502580     
 -0.355364066004691       0.127304345167677      -0.814341263748587     
 -0.363996250440197      -0.105340081614965      -0.192105367809102     
 -0.589875138826748       0.294083457993414       0.105947993297238     
 -0.204690008498247      -0.354987522054606        1.01402424869732     
  0.516830037474659        1.07843830130872       5.496607426915490E-002
 -0.480298863567676       0.320295395529610       0.191596402415983     
 -0.503714492036434       0.762112281852734       0.348389426070208     
  0.429441976634712       0.609059383266531       0.269477094681111     
  0.480991422223165       0.324980064758591       0.650437148578366     
 -0.329688517833032      -1.647262733461484E-002  -1.37677936358935     
  0.502405390850935      -0.791842982643451       0.412139745897946     
 -0.537010817623547      -0.252261402615792       0.377437581267811     
  0.159261428627560      -0.873585386037766      -0.911518768353872     
  0.142596850501827      -0.230276078293032       0.314002756688797     
 -0.255494130303784      -0.255510111345225      -0.267254301865756     
  0.564468691331966      -0.122606402042562      -0.196937133294746     
  0.281618573991399       0.762547955698244       0.774946649253284     
 -0.103358724369161      -0.523612563554475       0.613989568570932     
 -0.502050942860545       0.144792649643673       0.284225382407232     
  0.847257288584013      -0.833512982467442       0.351960178775590     
  0.353855749149443       0.141777346915250      -6.969184623585246E-002
 -0.111625346851099       0.911474364239247       0.406059454870135     
 -0.234277201411297       0.487523671183472       -1.04513451688612     
  0.105876454424193      -0.283534037305247       0.381196854800646     
  -1.09493954712954        1.46126602257949       0.368786707952495     
  0.369684031253837      -0.752744361230585      -0.189874529028212     
  -1.42525280154886      -0.432436868357196      -0.235210585018020     
 -0.474302764893717      -3.244819479815534E-002  0.634652437306600     
  0.368236080865702       0.197385736349939      -0.175904708705542     
  6.012658165043294E-002  0.333938011211265      -0.102025268333505     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.7061477698040        4.77307309215182       -12.7462563946692     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.92558638525843       -6.83406572653604        12.5865161809305     
**************************************************
     Configuration num.    311
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.346479403311643E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19532478664754       0.252295640441080      -0.109722819434257     
  3.497827690729829E-002   8.04854953110693       9.965891886802923E-002
 -2.707699065782392E-002 -2.959545421602979E-002   7.78623576269650     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.84119104726783        7.17782188300898        1.42329679489390     
   1.91983933092912        7.07802244579665        1.65375245320282     
   5.85516538192118        3.22424982998748        1.37079732782420     
   5.48142167644574        6.78036247505808        5.33757957158524     
   1.72445973091491        3.11829059922364        1.39950275357691     
   1.29417170914668        6.59371168706438        5.40779964395145     
   5.42974159992084        2.71709656430430        5.16843931477107     
   1.22010682098897        2.52983014231926        5.31695077167078     
   7.76556623273577        1.02944349834806        3.11729017088627     
   3.55450344030383       0.903356447019888        3.48447218310393     
   7.76264505976362        5.02171513165120        3.37600037281515     
   3.63438275428377        4.92765928386210        3.43069780891235     
   7.69821302316572       0.925324674027624        7.14366541786366     
   3.61339402378948       0.889711029972699        7.21629463086028     
   7.65567653562890        4.99881953256473        7.25482764044711     
   3.64939294649577        4.87488093861152        7.24466991893112     
   8.06105631125864       0.414790422849591        1.19370274624176     
   7.38874608319734        6.82389312519085        3.77912208130035     
   5.80513415293051        1.27649692420455        2.80823643603391     
   3.27764337078193        1.26733126351827        1.58249571796625     
   3.97782897242924        7.11500448255918        3.04925846850451     
   1.40820342007788       0.513867617409377        3.60278704585148     
   7.31775801232228        5.42519737799057        1.56768543346506     
   8.02449376304112        3.15584932847005        2.80023412753131     
   5.56683071249650        4.61162609130414        3.74085015738161     
   3.83028609035561        4.57029307469809        1.43274358166266     
   3.22673704907940        2.72643838091728        3.72087041417579     
   1.77623406065417        5.28920097895104        3.08384695445420     
   7.46409208602988        1.36910632300167        5.15891831966668     
   7.32695739713211        6.96785605663305        6.77469648038942     
   5.74310419291388        1.19759203419706        7.48461038035335     
   3.97665018551266       0.519288660344437        5.29011843978297     
   3.91645404694672        6.98955531152964       5.393348811920983E-002
   1.40019212141782       0.512515998919777        6.80350384417798     
  9.913469144814875E-002   4.37222572803897        5.31864974930626     
   7.91140034303795        3.15390733765905        7.60867037554955     
   5.76422528814452        4.68220851273321        7.00751693832922     
   3.49750676389511        5.33484859184408        5.34304582056415     
   3.22374229117968        2.68949851784402        6.93912394472925     
   1.54379061528608        5.03214279537649        7.58701181366997     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.735668442947     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.251412915796996       0.945535860049810       0.438212047721282     
  0.499993904656907      -3.524787053562956E-002  -1.44446944321525     
  0.239318106137507      -0.700869699953259      -3.116395120025648E-002
  0.747465652234691      -0.442924783669520      -0.429264379705584     
  0.406694852957740      -0.118374432165707       0.194103195562138     
 -0.169994915810957       0.390259296916131       0.233866987374800     
  3.622357673512303E-002  6.155558685447356E-002  0.599273511279175     
   1.94342702870005       -1.08993979640743       2.410904884302116E-002
  -1.09573793716319      -0.217964856749148       0.188353053508244     
 -7.317836992827700E-003 -0.426228570276274       -2.24647699041723     
 -0.402660646051407      -0.191400158191771      -0.696230250075129     
  0.357587960855442      -0.190251816316434      -0.457043551232346     
 -0.381601813085000       0.129784629681127      -0.209581300911739     
 -0.307640895014681      -0.889193675453522        1.32843423127735     
  0.941685696678938       0.722917957793526      -3.765713825767287E-002
 -0.555105220282654       0.187578640596657       0.670942847144581     
 -0.615341872830053       0.716001781520510       0.465382408952932     
  0.199741695512953       0.692634405647662       0.292134106291329     
  0.783943343507643       0.111089392855048       0.781628854180633     
 -0.487306905156534      -0.168627327815977       -1.42284956802999     
  0.219790430257822      -0.408864308382556       0.706333942235256     
  0.198023427454561      -0.445337321142298       0.290489083540580     
  0.101885893655290      -0.734591266061572      -0.980389995009684     
  0.144582274070322      -0.145257869548147       0.627331298060911     
 -0.413790937495992      -0.242424559257739      -0.211117610182222     
  0.311409716031201      -0.248845733667775      -0.180862767764500     
  0.159166151546791       0.958477947747959       0.864908133216742     
 -0.276276789360278      -0.697648018140855       0.764850181072051     
 -0.756028853492536       0.307472306050683       0.186266652852551     
  0.600701917183607      -0.925949037792389       0.456785733446481     
  0.274355176687978       0.231236080210944      -0.145022077817653     
  1.897748959007055E-002  0.653404530034915       0.420705179493763     
 -0.166802056407758       0.750434078513963       -1.16155721815421     
  8.179794977550521E-002 -0.271970658276601       0.512729475737955     
  -1.19782344931786        1.52805707074934      -4.983933207392381E-002
  0.222695801425348      -0.656898057480069      -0.195692603342723     
  -1.45843695958345      -0.273577963005976      -0.387282141932450     
 -0.575568229857603      -8.164555404434105E-002  0.602223709269469     
  0.425552582218760       0.808428627066673      -0.263538945133060     
  0.233031204220333       0.444462136492433      -7.793851067902188E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.7447752857035        3.81269247978836       -11.1674049437538     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.18015612541801       -8.53590246517598        11.9750583725775     
**************************************************
     Configuration num.    312
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.346479403311643E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99926962056880       0.283214058693740       9.083387937135544E-002
  3.501046604768436E-002   8.05980674889967       0.104633436663343     
 -2.750028340276055E-002 -3.005811792959394E-002   7.90795745436278     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.72648318476022        7.09288534713635        1.55643103401674     
   1.77514291176767        6.91441184919144        1.51683519576839     
   5.82672155952663        3.01454991187330        1.63552534257698     
   5.39090553544148        6.54335427962045        5.50295376733667     
   1.65683195646134        2.87437523926106        1.53470804592980     
   1.44787109619720        6.58216313663321        5.37128263945055     
   5.31117624800678        2.71820727814407        5.49939093324212     
   1.43758836826600        2.58820476705049        5.64197462566889     
   7.58967484535040       0.930187835352704        3.54910974465662     
   3.59506508704682       0.768900752119123        3.39038735747670     
   7.60332893660471        4.96418873120197        3.58070310318393     
   3.46387878611046        4.66068971537742        3.47038510641065     
   7.60602760638147       0.899094122481472        7.52553188165143     
   3.52878980407462       0.764869116487888        7.39242498959082     
   7.54183242921680        5.00255298109397        7.54298877417072     
   3.60010625992997        4.69751514572542        7.52307327847770     
   7.84148955922393       0.580182323878702        1.52691765864833     
   7.21833359479124        6.85632622680449        3.90030682463474     
   5.79284980051034        1.18064479455294        3.29927739853045     
   3.33017603373556       0.933998558298536        1.53691964817001     
   3.95807922353193        6.82681555638758        3.31305875096020     
   1.55342874316310       0.347209216205643        3.84931807032094     
   7.16178301457241        5.12101619797884        1.67553969627207     
   7.98075366456851        3.07693056807508        3.33533299958596     
   5.37901086306928        4.42864298981467        3.90050198706178     
   3.81603446941268        4.48266040725666        1.47227931752912     
   3.11028584909932        2.57252186770731        3.70263837629854     
   1.53612262152427        5.11852356276887        3.15292580969873     
   7.39435744764847        1.29700287791939        5.50331010235321     
   7.21701793629328        6.87808950359523        7.20557117894205     
   5.52369905259022        1.25136655278622        7.85024428272778     
   4.16971209311115       0.542894017935730        5.28660467379577     
   4.23048978141873        6.99480667982237        7.55726095137096     
   1.53735749180450       0.313113804478799        7.04994301472255     
  6.968401612145705E-002   4.55620217868360        5.34260194536372     
  1.027818498492256E-002   2.74391442047156        7.68709645088340     
   5.59805672022299        4.43629941458537        7.27519302604588     
   3.41324924669281        5.01889778070800        5.52789157464080     
   3.20654614557816        2.56195988842198        7.14448662233656     
   1.70129206517215        5.07947080376800        7.80981800754970     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.734325528960     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.145843599317727       0.421305739835136       0.270388367678998     
  0.467401229349002      -0.155573149310465       0.289020617680594     
 -0.175778972112007      -1.148731515733098E-002 -0.284982181973450     
  0.222306187185952       0.584354708026690      -0.429992337110910     
  0.480855753377320       0.225642649648272       0.393896683235742     
 -0.266149577024072       8.235525252844016E-002  0.554323316880775     
  0.519050383054991       -1.16055985675097       0.140924472100687     
 -0.814939443105599      -0.620309195084473       -1.76732152292678     
   1.07412010782328      -0.252318284168423       0.903705632187743     
  0.358432448961606       -1.16327612664641        1.60508660332958     
 -0.439251926781491       0.158044884821439      -3.361897574495930E-002
  0.718442729444932       0.844497897052877       0.483628388907700     
  -1.10637833945130       0.125386442777662       -1.47997037947987     
   1.70239964190724       -1.37337357940368      -0.412961124559212     
  0.554894494785012      -0.382468871750849      -0.347786497282043     
  0.158428707662371       0.674846181301095      -0.810338130521145     
  0.204618503198218       4.403189141366111E-002  1.771132470526873E-002
  0.306678249956434      -0.143240095261605      -0.418670204770141     
  -1.08086532275731       0.558197167622830       -1.03984651975405     
 -0.877833234410641      -8.018753317468173E-002 -0.692588565984388     
 -0.270334147638945       0.448212944817396      -0.683581203825048     
 -0.720887400476979      -0.165155133459820      -0.831965959895150     
  1.780939878516228E-002  0.278979603780664      -0.144566620754145     
 -0.231030876147065      -0.263471044371940      -0.592495261537097     
  0.596434305340984      -0.103197353796327      -0.707111399488748     
  7.683343147880944E-002 -0.416112083424151       0.443889286675900     
  0.239229418928661        1.16489139880014       0.160136167034818     
   1.32945982542280      -8.339871669849865E-002 -0.316164712327265     
 -0.100112883820749       0.372785203268914        1.04870193531467     
  0.364006015501614      -0.276955852920192       0.630795775895622     
   1.34380356612601       4.280237405327356E-002 -5.400398756065084E-003
 -0.934234243097690       0.517195063476066       0.531175957656851     
  -1.35005261810527      -0.356573010134853        1.19827940543106     
  0.153512961268832      -0.109528266673414       0.519268218840353     
 -0.313193920964699      -0.352257160904972        1.02126866000323     
 -0.254142136078449       0.276679725182565       0.310860384270748     
 -0.758889003763874      -1.639570575572362E-004 -0.228878443372348     
 -0.807547029207030      -0.303929562238616       0.592414696545009     
 -7.892379544665749E-002   1.08856461798577       0.190847193056163     
 -0.212774165500446      -6.487456724361597E-002 -8.554588093908613E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.0440247479212       -16.8327920001944       -19.8616526500012     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.08623522776437       -8.09026377708946       -10.4197582636877     
**************************************************
     Configuration num.    313
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.346479403311643E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99878887994022       0.264622357587126       8.276669990811246E-002
  3.497805492588854E-002   8.05348198379359       0.105977962652576     
 -2.750049950847459E-002 -3.005835413556100E-002   7.90801959753273     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.72169039938374        7.07842668848735        1.55534547971548     
   1.78755186005642        6.89073161767941        1.51895618038330     
   5.82314480871620        2.99973783364837        1.62228567870030     
   5.39170905523597        6.52106255267384        5.50057380876017     
   1.65818081473438        2.87329320074421        1.53303088647196     
   1.46493405241862        6.57674935726991        5.38118598338793     
   5.31374071870033        2.68531617948125        5.50403711574287     
   1.43508394716945        2.57762781053624        5.64453249927521     
   7.59017522562011       0.905863766572949        3.51988111598511     
   3.59363650280022       0.759929080715948        3.40266992250675     
   7.58414263209126        4.94701940966577        3.58400695320797     
   3.46934210535222        4.63306750572367        3.45112587674011     
   7.61143032977189       0.873732981187590        7.50602370423341     
   3.55144686881633       0.736661971564927        7.37979431005978     
   7.56596328078381        4.96746171303256        7.52845016317594     
   3.59385179359337        4.70136001608156        7.51772621618824     
   7.86339596375965       0.550838831537963        1.50309673768345     
   7.21936237324203        6.82241394689264        3.88113460842941     
   5.78394042675812        1.16374443872877        3.30181478484382     
   3.35868780773184       0.926434997388621        1.54785347721674     
   3.98226809642348        6.80424013331319        3.28933829090421     
   1.54014888761417       0.370104759081084        3.81904628340260     
   7.14076068755268        5.10171806719208        1.71145119119148     
   7.98320766733070        3.03760524628787        3.32099491223832     
   5.37419475805806        4.42745422902539        3.85779640223017     
   3.83163008221050        4.48913887754831        1.45281601666687     
   3.10418153681948        2.59832047295215        3.69757792368189     
   1.51005862393758        5.09905043133020        3.12366763296342     
   7.38432131335338        1.28682076358788        5.50691744132786     
   7.21582445571478        6.85766797745513        7.21960575694607     
   5.53550786461967        1.18511205164769        7.84846571969417     
   4.16408843607150       0.575444124005057        5.29048724989646     
   4.28112582668464        6.95829468226508        7.54349289227070     
   1.50599776087443       0.322372764486229        7.07306787657703     
  1.641805340280010E-002   4.56922801935087        5.35734037430759     
  1.844047289673676E-002   2.76732237535760        7.69883271809758     
   5.58571449658989        4.39608618392533        7.27216875423587     
   3.42857436466753        5.01094871017235        5.54095983057969     
   3.19214216296697        2.54621648528838        7.12993199685221     
   1.72197907005123        5.10585807176468        7.78090602381300     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.794475081340     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.848451262838120E-002  0.330256030402024       0.281296746988954     
  0.337370841138108       3.639198398522926E-002  0.332610937611598     
 -0.174765684203535      -2.357241350288769E-003 -0.246402142928662     
  0.438963260023904       0.535982366653310      -0.534763214084553     
  0.506843916612060       4.155637314980593E-002  0.515568896138930     
 -0.457662085314047       5.182100106878527E-002  0.363635898253584     
  0.584671609164339      -0.714483059739820      -3.142444216745018E-002
 -0.881272456391954      -0.517828808110581       -1.88673664639426     
  0.933916433570865      -0.118116940323369        1.02512755302338     
  0.363948754997872      -0.857738801903439        1.25081391441449     
 -0.361145295640441      -0.138423021209393      -0.158170422869403     
  0.601022417480847       0.965344042621514       0.584739278769787     
  -1.35738281994397       5.828166158907343E-003  -1.21101826248249     
   1.43617246319323       -1.01050328096377      -0.266647240375328     
  5.484208657354194E-002  1.539250075873404E-002 -0.150875164231826     
  0.565738547771464       0.477857425212620      -0.911110199469092     
  9.038963264954307E-002  0.115147050965557       6.320612987400036E-002
  0.287021264021247       0.161224665015023      -0.264241529818724     
 -0.919384408109352       0.515866436283374       -1.07518219382596     
 -0.900875885105729      -8.152943680866806E-002 -0.748808392232728     
 -0.553272470669770       0.519677355065130      -0.360272053237426     
 -0.532473419157574      -0.459539491499481      -0.519499616263802     
  0.112876000994770       0.181830170971722      -0.640798147944479     
 -0.316423088972902      -7.757059267363599E-002 -0.512489429843702     
  0.748240021294060      -0.309472671521358      -0.387569409830251     
 -6.983437716772947E-002 -0.446942207313262       0.409508382310663     
  0.284908029639509       0.785402949836972       0.158749360061888     
   1.44184559233267      -5.035319385407341E-002 -0.111357543218758     
  6.094077380818596E-003  0.292611625097593       0.988461845854794     
  0.468394786662733      -0.433523034960662       0.479985718820700     
   1.41051207365582       0.382048267664420      -3.152039282093224E-002
  -1.00708747865828       6.281626080341610E-002  0.523889825621899     
  -1.73919580433090      -0.197532228557826        1.11391879538536     
  0.594785720379842      -0.256499131155978       0.227138781693183     
  8.325711225291802E-003 -0.438036254106304       0.923262397812892     
 -0.242246511513068       9.123505440319325E-002  0.225244264106102     
 -0.563055492321681       1.667424072455726E-002 -0.201392870538986     
 -0.914031015926938      -0.196998115200806       0.454872781901771     
  0.112156782643194       0.861427566906116       0.363812983419828     
 -0.452848177600065      -8.757495289939674E-002 -5.443945839296019E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.0712121818149       -20.2506649265833       -15.9953613242497     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.149945349254873       -6.74147926511962       -9.87792297390838     
**************************************************
     Configuration num.    314
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.346479403311643E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99932528648803       0.246053591546994       7.283530011118941E-002
  3.493000002558214E-002   8.04599607899482       0.110370227762267     
 -2.749795281258153E-002 -3.005557056840685E-002   7.90728727188731     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.71747472423469        7.06430818785997        1.55516145254506     
   1.80040310184801        6.86666455172537        1.52405434858760     
   5.81954754317227        2.98511793891193        1.60829434523779     
   5.39418285338605        6.49956778597495        5.49756257602982     
   1.66228194968119        2.87311650636502        1.53293763391224     
   1.48110543702678        6.57013203520405        5.39308595317671     
   5.31839076443115        2.65054772846161        5.50727846726029     
   1.43127955456395        2.56507070617024        5.64469265511796     
   7.59607365545080       0.880770588206516        3.49517217820381     
   3.59416089196353       0.748349257363684        3.41885171003416     
   7.56527550882231        4.92892154762401        3.58585872633420     
   3.47706602771014        4.60941758058566        3.43465587433802     
   7.61142091097858       0.848757780518030        7.48028435456238     
   3.57823088827567       0.705532497385601        7.36411529323198     
   7.59070503254516        4.93106133809299        7.51223001043074     
   3.59085823961166        4.70727287120990        7.50815116712425     
   7.88634092194287       0.523673121373456        1.48350760029826     
   7.22266890759554        6.79323266690442        3.85870463566766     
   5.76215947049868        1.15915743646712        3.28708458007700     
   3.37377890855483       0.917538056061169        1.54654317306464     
   3.99689942304562        6.78840989338469        3.26310981919991     
   1.51910220874688       0.388757357526815        3.77828496885291     
   7.12157393776308        5.08654554731299        1.74128620023652     
   7.97932572748044        2.99895721295660        3.29961499428493     
   5.37881560158562        4.42111105093855        3.80935070867634     
   3.84723803587170        4.48933656767074        1.44442412533308     
   3.10024504859612        2.63757914258254        3.69414812778965     
   1.50680936737779        5.08002166538951        3.09360672781952     
   7.37496119854878        1.27806141748469        5.52212503673933     
   7.21978466397969        6.83062925552196        7.24006291359835     
   5.56533432868989        1.12195032681925        7.84423066405995     
   4.14771843811669       0.608753272450814        5.29968615018357     
   4.31114276497955        6.91821476585576        7.54284215806298     
   1.48652465717041       0.326545166270037        7.09907309418841     
   7.96294380344113        4.82179111175338        5.46135560408285     
  1.999573599441482E-002   2.79376592881203        7.71773723598365     
   5.56694078424602        4.35345627903227        7.26683344720107     
   3.43079252115712        4.99691125949557        5.55505481727816     
   3.17985009805454        2.54076753557990        7.11696916413364     
   1.73563783784135        5.12846657146347        7.74792044255671     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.902526612772     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.317817160996307       0.256892579601937       0.321067085614196     
  0.194554393476503       0.258693462569018       0.306504784334727     
 -0.149067894189734       2.540829417150751E-002 -0.208483195899238     
  0.628133154043717       0.424028870152812      -0.570284953034797     
  0.519889056679914      -0.146306233980685       0.580877559845455     
 -0.642564298497162      -1.975828413627172E-002  0.273784920239914     
  0.641574704374689      -0.198201984787769      -0.186511975663983     
 -0.872068848350156      -0.403527169425709       -1.87923992432415     
  0.467127059881496       7.044218608724220E-002  0.936587182749827     
  0.289663072153785      -0.435375927833692       0.611935786632096     
 -0.228258371379203      -0.423690385557056      -0.206162927354532     
  0.570086595567573        1.12447465600122       0.649595146216134     
  -1.45479425666002      -0.135561664939620      -0.718394699213903     
   1.05348656719369      -0.487043422144161      -5.781137102636741E-002
 -0.382622602049696       0.438801015948907       6.402263826474464E-002
  0.836880462367658       0.196544108037620      -0.768063211757531     
 -3.770739284927938E-002  0.173603713395804       3.665648543332278E-002
  0.232074458022877       0.433172358577573      -1.420528694218363E-002
 -0.513177719277487       0.354619559951860      -0.914101347267409     
 -0.844841715910450      -7.257254267775490E-002 -0.598013281144798     
 -0.765519735866336       0.525437021333551       6.380495513417844E-002
 -0.219592139754713      -0.664773772197913      -0.148326376163175     
  0.205687939533840       0.108148986981055       -1.13283486407234     
 -0.359102733104694       8.217989677798337E-002 -0.363601993207067     
  0.695185368174434      -0.406225322241469       1.952768938440065E-002
 -0.228945553619232      -0.416328194103372       0.213273956670989     
  0.291825987948223       0.161342720052738       0.191707682172307     
   1.39762949745783      -3.910307395526297E-002  0.151850700063764     
  0.108233742154993       0.181608680285700       0.770594459441914     
  0.487438050032601      -0.567633428614635       0.239965346651534     
   1.31588962523175       0.649479181406951      -0.116171852466376     
  -1.03554690102698      -0.479931298229849       0.504687007765485     
  -1.96891373301830      -8.141911289308076E-002  0.871701244001281     
  0.879552274525575      -0.352362908186737      -0.146791087671038     
  0.277773247853440      -0.466967011181561       0.642286938775924     
 -0.183236354423568      -0.140496056646881       9.285466503003523E-002
 -0.375143995594353       8.843769310478006E-002 -0.214108399715231     
 -0.884836458603882       1.045723743677343E-002  0.179772159729187     
  0.314745008345307       0.487787067701750       0.506054858664148     
 -0.584284578721570      -0.102019385959172      -6.159801477671140E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.75385875537762       -21.7121469988018       -13.8194395405325     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.61897982747646       -5.99757269844235       -8.78265972271626     
**************************************************
     Configuration num.    315
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.346479403311643E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00031115174195       0.229098454189668       6.262435173837982E-002
  3.487165813174121E-002   8.03774068210980       0.116759067850857     
 -2.749432227761844E-002 -3.005160235300286E-002   7.90624327842621     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.71351069324598        7.05056494443715        1.55777138647437     
   1.81464238820989        6.84222737430596        1.53034316698941     
   5.81559175019985        2.97125354135274        1.59284778963455     
   5.39765867082741        6.48000217684978        5.49489291490157     
   1.66707867075238        2.87324577682857        1.53399366781586     
   1.49601408065939        6.56388578881198        5.40782883855147     
   5.32486909462068        2.61624407206512        5.51019297662370     
   1.42604337230007        2.55182265451936        5.64227425082867     
   7.60299692220910       0.858116114850103        3.47501065577726     
   3.59633247866828       0.735507773449607        3.43910954055204     
   7.54554465468534        4.90978369603045        3.58629343106260     
   3.48718601913015        4.59024117144185        3.42038568674191     
   7.60535606339146       0.824551653685100        7.44918096751139     
   3.60927817277961       0.673264652904184        7.34745792233768     
   7.61380611217355        4.89867802878466        7.49744580286601     
   3.59188695318044        4.71511584139977        7.49551316452931     
   7.90780120457878       0.503509294263499        1.46836942805138     
   7.22607847903600        6.77197063141704        3.83692580749366     
   5.73284581818193        1.16506834398582        3.25775109633974     
   3.37776819382833       0.906299834082050        1.53654754230739     
   3.99951580071073        6.77779953467835        3.24084711650536     
   1.49572392010061       0.396655971133885        3.73691938680281     
   7.10656591856457        5.07291341536764        1.75352312638274     
   7.96365240428585        2.96445383563443        3.27424759150534     
   5.39162803984911        4.40879431003786        3.76038038054339     
   3.85956676635971        4.48038215020652        1.44368904741834     
   3.10237187168764        2.68407249234144        3.69219750540998     
   1.52561011377158        5.06025726927620        3.06634857352660     
   7.36380122028569        1.27490209196934        5.54361722808215     
   7.22712272335793        6.79678702031527        7.26670184613883     
   5.61486657916807        1.06879491994489        7.83452995102956     
   4.11715838695366       0.634927759545052        5.31704343189813     
   4.31545824847899        6.87632845815808        7.55473178462801     
   1.48253111731772       0.325342354253076        7.12111897555218     
   7.91470692715932        4.80518245444588        5.49696459275344     
  1.477087309388703E-002   2.82364531242990        7.74113318172135     
   5.54254834282382        4.31204992332653        7.26024459810020     
   3.42166838882899        4.98455314839013        5.56761463090491     
   3.17437320614048        2.54156915709515        7.10861923844870     
   1.73888523276263        5.14858820224550        7.71309491494836     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.987687727422     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.606225579137463       0.203252748342278       0.344384684004853     
  3.206514583544430E-002  0.532163093942030       0.197361985675092     
 -9.308561659240945E-002  4.798395018411729E-002 -0.203726714697021     
  0.766730679506333       0.264903477972186      -0.495439139319190     
  0.520427339764639      -0.341776475161077       0.555922646581471     
 -0.780684666774330      -0.110478061849743       0.281359908557571     
  0.673355012551929       0.325296191116598      -0.296310475551579     
 -0.760379592618194      -0.288836884310867       -1.70334115234379     
 -7.917896783976952E-002  0.254012408244760       0.684055562690804     
  0.166202280108342      -5.574207910810397E-002 -0.178084723045507     
 -3.027456931304206E-002 -0.624498345483351      -0.230433346585280     
  0.625558402633195        1.37512439496177       0.661860181537543     
  -1.25006218319703      -0.303924413089261      -1.816617480230709E-002
  0.557741713528048       9.792273267116532E-002  0.237890828767655     
 -0.741726830527775       0.868648967836326       0.354451073517176     
  0.900863730972436      -0.122526312298043      -0.445788772190815     
 -0.144318790728347       0.189593279217968      -1.237605627440379E-002
  0.155763643128682       0.590895229117721       0.241875123565763     
 -9.751483442322310E-002  9.870986282704428E-002 -0.598998284907938     
 -0.716361702241744      -5.648750734058491E-002 -0.350817931625465     
 -0.858863829543332       0.435830538667563       0.466625511969462     
  0.146143730011321      -0.709140485499732       0.199129552649533     
  0.307208204275690       8.525112974436778E-002  -1.39555635908028     
 -0.315876704163966       0.203987545780781      -0.174890583665119     
  0.453945803912386      -0.392883996587629       0.437083178287484     
 -0.377022402591368      -0.324746941593595      -5.021313212692825E-002
  0.217078705550237      -0.553400346501528       0.269949139766084     
   1.19811043143456      -8.992042530737178E-002  0.418218175706872     
  0.202504245032221       7.146725627000902E-002  0.369092349067175     
  0.392349138132900      -0.600704733334681      -5.066443726079899E-002
  0.987661130487536       0.791092612340233      -0.214474245243675     
 -0.961314876519773      -0.959179286212543       0.415569411695280     
  -1.95750543568305      -1.879271003820683E-002  0.554410671914417     
  0.899732527822650      -0.367443681440978      -0.507843554443549     
  0.452682848793144      -0.475436324857668       9.528321131295382E-002
 -5.223164115205502E-002 -0.463099973689518      -5.332542623388813E-002
 -0.244899529346407       0.192993764939268      -0.274126658158114     
 -0.735106562060247       0.228419848686031      -0.180678128597846     
  0.437880088127918       0.137649257735312       0.554774182700049     
 -0.519788145074902      -0.136115301904655       6.806960874887677E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.71365242217023       -19.3118964026124       -12.8499921871949     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.55556632920677       -6.17877825867090       -7.39079298366289     
**************************************************
     Configuration num.    316
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.365620710805965E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06276320096829       1.473467724959209E-002  2.003598859684975E-002
  3.384940841083101E-002   7.88687609439229       0.220819983408271     
 -2.733905074395015E-002 -2.988188882713413E-002   7.86159353200512     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.84953376626070        6.84412754710765        1.74329621349249     
   1.96579833065726        6.65217843789156        1.63275621480782     
   5.83385981465563        2.78018743497317        1.38642435255897     
   5.59787154601771        6.23366368296231        5.54000177530803     
   1.79556237536204        2.81983382508295        1.58773613138934     
   1.53766224911514        6.37727286673680        5.57611626677671     
   5.46503485303347        2.26397603907589        5.49444767845900     
   1.40621522689113        2.32798780572766        5.42156653016127     
   7.65156517086683       0.608104933410748        3.40113954439044     
   3.56334252351184       0.483126388704560        3.45559560541937     
   7.71880535408090        4.54217258563146        3.50804099950124     
   3.65714215850609        4.55068008095461        3.57639386415695     
   7.62770076155910       0.576279600090519        7.35489165530537     
   3.51196382086848       0.554665985038078        7.41676304581130     
   7.64256217564131        4.57857972757921        7.40392770253725     
   3.59171849284433        4.39363054015276        7.36278323586635     
   7.96949669217210       6.399075284843103E-002   1.53179984446624     
   7.41701854651573        6.36121694553026        3.83745208420323     
   5.73601379961946       0.827901058761382        3.07901171184181     
   3.20558224966142        1.06050808818753        1.58898054476582     
   3.95461853435788        6.59609700895497        3.10387104562802     
   1.49167055070859       0.325116238528559        3.66032368310659     
   7.28107683760336        4.84871561153728        1.66697333687777     
   7.91732075750194        2.65588138363751        2.96887734220249     
   5.67655326496087        4.26191650227144        3.84633075618139     
   3.96877049033785        4.07983741836313        1.67600706830220     
   3.41006059411660        2.40177570926251        3.96552315469726     
   1.71154678427102        4.78258429903708        3.23406455254793     
   7.35860353733465       0.869040174661029        5.33060947947457     
   7.49448165994292        6.42634604428947        7.16249408191474     
   5.83151701607341       0.919539362103299        7.68472351597557     
   4.02248918620142       0.181202748146749        5.48638223051867     
   3.89530069166300        6.68684997046434       0.238416729615792     
   1.60954604276673       0.271111148372792        7.14279897081222     
  0.105026091300604        4.27381260083251        5.40249891936533     
   7.92779210687273        2.68589766936290        7.70535178041708     
   5.61907942964347        4.25403335575657        7.14832549265966     
   3.38951707255777        4.88953304534883        5.52009657077508     
   3.31839609236897        2.42200202070159        6.97427570712541     
   1.62775389419736        4.70556539018185        7.81864594082212     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.775868811390     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.357653330207356       -1.23491122680505      -0.649731140721582     
  -1.24848420977703      -0.434611119966582      -3.623187754391537E-003
  0.607425701911451       3.862960946700562E-002   1.48963015382645     
  0.437479383580349       2.312439924926730E-002 -0.189307556828305     
 -0.811855601730545       0.153070751124382      -0.377561409594479     
 -0.759173678027177      -7.592324279667789E-002 -0.157602009177191     
 -0.658994129796106       0.767517733261969       -1.00206350419366     
  0.748911148682634       0.201286980138238      -3.579984121281293E-002
  7.733281203372547E-002 -0.301756344458511      -0.533586955668999     
  0.665746744957648        2.15030365478829       0.508278369479708     
 -0.591028046186843      -0.287074764391159      -0.462132920690287     
  0.745692914042792       -1.03496280094641      -0.282353795667424     
   1.62538175783816      -0.133630237787599       0.726395150567665     
   1.02634706684516       0.648439695228173      -1.420727471470015E-002
  0.797995480428156       -1.05215238553268        1.03702833586400     
  0.158911855429228       0.632141474170791        1.62690720311401     
 -0.170633663032686       0.867151076413818      -0.757266654423560     
 -0.182408780366854       0.661001920015550        1.05764558808566     
  0.151652040668957       0.134197670259006       0.260513005987553     
  0.822832614704764       -1.07748298397970      -0.928593149902637     
 -0.448528601683588      -0.295712691143808        1.21381208216965     
  0.209664220209581      -0.268015567621915       0.894706495947591     
 -2.351936197042340E-002  4.782646503574953E-002 -0.695400771916245     
  0.142037686328093      -7.375326812088723E-002  0.972030794241157     
 -0.383427123683621       4.187686115139197E-002  0.713299976368635     
 -0.788569180157735       0.405796899908316      -0.932325304421531     
 -0.335388361113090      -0.202170204858361       3.555130484700980E-002
  2.760163718175605E-002  2.830643211588669E-003  0.116945937679312     
  0.409983834774181       0.155106588793579       0.342202255190173     
 -0.452072852937590       0.392856189905396      -0.502006783616566     
  -1.23439420324013      -0.290329048523054      -0.108404087620008     
 -0.101676335828454      -0.376405011514315      -0.566740586573351     
  0.287024802016546      -0.510622229182773      -0.685911163491964     
  -1.57278401325844      -2.019554070165118E-002 -0.773273897041248     
 -0.298561671171105       8.161845601105015E-002 -6.710933246654115E-002
  4.100019844364814E-002 -0.608539282042549      -0.254073941167918     
 -0.313589579316082      -9.610952944741258E-003 -0.426993475623754     
  8.929782990027993E-002  0.618834614492714      -0.500547649689490     
  0.208053789231544      -0.250547392787259       0.295839940314973     
  0.724265295838216       0.531688436987973      -0.387059446629881     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.52105242815681        40.4233816524743        6.14120053492647     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.1554847335530       -18.4955039353060       -6.45837803601030     
**************************************************
     Configuration num.    317
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.365620710805965E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98975356023663       0.200743507701562       3.405487497529182E-002
  3.473157910596840E-002   7.95146967373795       4.783291178640555E-002
 -2.742667533562244E-002 -2.997766348762037E-002   7.88679078300662     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78624443118977        6.73427556362242        1.41788141574153     
   1.75560775554560        6.73669383264736        1.43472452927492     
   5.87390615077197        2.75606481414531        1.50362911952165     
   5.47907079277971        6.56223942179495        5.46603453515608     
   1.90896090371378        2.74749768359310        1.35438480154440     
   1.50461525816349        6.37154358473354        5.43237683136527     
   5.56867297038055        2.60870593493163        5.43079942243114     
   1.70147622417960        2.37209911469979        5.36197337647078     
   7.68078971372212       0.763368807446265        3.46903698596661     
   3.68148810469362       0.717012412807199        3.43528382034893     
   7.81709461485715        4.69119768780536        3.46795720054048     
   3.60451974251496        4.60404229307434        3.40556812562570     
   7.67213229457814       0.860596970163062        7.34997020872092     
   3.70763737904773       0.666381548916300        7.29416360681473     
   7.69481624927977        4.70569225513406        7.38384803311050     
   3.67910854222472        4.60153379032388        7.33667419635636     
   7.79337587750497       0.314818681121456        1.55181296455428     
   7.64126016254856        6.67036965004021        3.81156129581314     
   5.70495191169583       0.953141582839774        3.30740153560519     
   3.56221573166420       0.931572626446683        1.33349463104724     
   3.96594251375874        6.64947879578831        3.12855435447820     
   1.71077948057720       0.167190062655594        3.76337181982965     
   7.40354493836191        5.05650230123190        1.52291072222226     
  5.915093368474018E-002   2.61117027204266        3.00222984918138     
   5.94367206431706        4.39472572317675        3.79347211726423     
   4.01266991250054        4.12546273032595        1.29212867372088     
   3.27592947493752        2.72214214642754        3.61347910478991     
   1.64575639543031        4.82795081941500        3.06512382044029     
   7.46701794947865        1.20138205570320        5.25347479193923     
   7.50447651963976        6.67900890865687        7.12508202422948     
   5.73532940639403        1.01123975634528        7.58900388367047     
   4.05320516011203       0.559534853369067        5.34970041594761     
   3.97087283813453        6.68590739037180        7.57411482937567     
   1.61198739463954       0.439112234766028        7.09713600111975     
  0.194254595953196        4.25749499211287        5.34320957880834     
   7.93008501925243        2.87610642190841        7.80792712613586     
   5.69206328937004        4.40409166516277        7.20107368889124     
   3.33803811896393        4.87486260646132        5.24394343287820     
   3.43524333370635        2.54743153256291        7.07682804651038     
   1.86167018733851        4.74828292064888        7.68443597610702     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.735330075113     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.252491210487335E-002  0.599219909448565       0.522586892540449     
  0.230361340680256      -0.246316697117655       0.510364528666203     
  0.470370067219091      -4.631535640387387E-002 -4.892069344365660E-002
  0.859902473837288      -0.319994014926394      -0.817721593409835     
 -6.132615526923126E-002  0.130704207756601       0.185583808213602     
 -0.353896614427493       0.557740605522249      -0.211926453421810     
  4.002174330540776E-002  6.583517172264382E-002 -0.176062680968155     
 -0.633843731276239       4.383310591224603E-002 -3.310863105134433E-002
  0.245373611542127      -0.550210599972318      -0.840252201414174     
  2.136125724634007E-003 -0.827225857414866       -1.25838987912036     
 -0.948138613740729       0.600529552722836      -0.471817212714163     
   1.05730987745324       0.752342956605222       -1.31482343171148     
 -0.104576576326550      -0.688360699330460       0.147966218863497     
 -9.504087746426537E-002  8.400223368545197E-002  0.568669206768640     
  0.154981086761906       0.668252268285501       0.317951158767958     
   1.05215591695696      -0.211242513171356      -0.145948295398240     
  0.138253932828285       0.397393664249203      -8.810365776362435E-003
 -0.991046674287914      -0.241085647393170       0.534921833399969     
  0.178356303463000       0.361267773331496      -0.604401243894585     
 -0.631799368477219      -0.149351865092262       0.498866588712995     
  0.362547017139202      -0.998836908328263      -0.113409342774162     
 -0.174163227207278        1.09563073170339      -0.527707986861537     
  1.398521179497545E-002 -7.423847853776935E-002  0.244949246579443     
  5.841387839145458E-002 -0.672716040301732       4.507909447497522E-002
  -1.05217107699166       2.209679167725085E-003  0.142067849967702     
 -0.234460272594983       0.796049254155737        1.82479098271177     
  0.671209884351961      -0.789380211615054       6.583264772177821E-002
  0.254201203981257       0.424477011613632      -0.655810626483746     
  0.224025194492439       0.257872627395742        1.35643137937035     
 -0.323803876225540      -0.255171552980990      -0.394148721084561     
  0.406285397268845      -2.107368142001228E-002 -0.158147416300063     
 -4.630382333100273E-002 -0.317368863613709        1.15427469161004     
  0.186235163993670      -6.780150429246083E-002 -0.240339560294740     
  0.104509536694427      -0.285966607877117      -5.065757175071806E-002
  2.693676952475878E-002 -0.232748730132403       0.150139686069777     
 -7.868288327722270E-002  -1.00089667723284      -0.428392607784340     
 -0.773044255112263       0.294218145076451       -1.01219203937178     
  0.860775245430146       0.224705175358836        1.95332133643899     
 -9.127649281972053E-002  5.454519733474994E-002 -0.795289706052698     
  -1.12117644512727       0.610840272897193       9.118653877948810E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.85269268632077       -8.03330752402785       -6.14914048968482     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.9174307942057       -3.47531487214665       0.465378099718302     
**************************************************
     Configuration num.    318
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.365620710805965E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97729904871323       0.206588981851448       3.135471273971287E-002
  3.475141942777932E-002   7.94846608995469       3.829126512508425E-002
 -2.742840070136322E-002 -2.997954933170861E-002   7.88728692767049     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.77379332338688        6.73498118535153        1.40307323319821     
   1.76112617357232        6.73804911815591        1.42204109102321     
   5.87086529023081        2.75998467196564        1.50773068260046     
   5.46515406167703        6.56865946953241        5.44308016675889     
   1.90894881644468        2.74767232447194        1.35554032447488     
   1.50523575988150        6.38120358510007        5.41540152384159     
   5.57566374361104        2.60833883464884        5.43830645175307     
   1.69879178445378        2.36527931035789        5.36371260083317     
   7.66792441905223       0.782285026955376        3.47801343402647     
   3.68327970916120       0.709454591705925        3.40749674855826     
   7.81504900030015        4.67608618760066        3.42100892837225     
   3.60045696763571        4.61775193464338        3.40846291038521     
   7.66737059943624       0.868649849312897        7.34466985710873     
   3.68869501195517       0.662642070495030        7.29350883621708     
   7.69299145935655        4.71824506059278        7.35781595096312     
   3.66271372520610        4.60627381699726        7.33611147263356     
   7.81294569047185       0.324979760614902        1.53640977202908     
   7.63278774521064        6.63860721365641        3.80810197918744     
   5.70290719749482       0.941855894125266        3.35821148850453     
   3.55841032955053       0.919735442945342        1.32358732668848     
   3.96742829228391        6.60763289386160        3.12067910702024     
   1.72725591975930       0.182956321997129        3.76339558082809     
   7.42612513103135        5.06716197234686        1.49567352962986     
  3.914395071519500E-002   2.61705658003691        3.00247878940708     
   5.95688949442962        4.40918864560023        3.79929976238861     
   4.02587255401060        4.09263475965492        1.32758390977132     
   3.28836995526206        2.73496602380891        3.63036049104706     
   1.59641247145409        4.79632170717059        3.06216861641107     
   7.44849337433066        1.20487254999026        5.26612731289891     
   7.49308598407808        6.67333589847359        7.08750245691055     
   5.67790599934048        1.00289527384054        7.52617280031969     
   4.04251762364016       0.556778681782075        5.35895952507662     
   3.96927682940838        6.68794322072465        7.59099244759412     
   1.57974971932796       0.450565068325847        7.09267845159158     
  0.181832055119783        4.26633581512457        5.35510058825075     
   7.91796114908968        2.83605647924710        7.82797263757395     
   5.66624210926985        4.41709129277199        7.16977303554279     
   3.30743167344393        4.85341269824805        5.25867523791276     
   3.42600393044895        2.56540988671542        7.08599250898178     
   1.87610353528961        4.76516603462164        7.63240447421456     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.630690860518     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.250496851742879       0.505581601771537       0.509177123789777     
  0.112952650989332      -0.297061499809883       0.517140602869023     
  0.517278908804984      -0.186780376611770      -0.140160550270292     
   1.06574524361657      -0.388538251248648      -0.764402913792763     
 -4.489108683414562E-002  9.461430321405138E-002  0.181890954041397     
 -0.525521723500379       0.367831168055619      -0.223068109773279     
 -0.223447684296955       0.202373981250300      -0.232533903787848     
 -0.475227144995608       0.283160232736635      -9.562084856702287E-002
  0.358727154889399      -0.892384280133610      -0.929094260398882     
  2.578969642672255E-002 -0.621833369099418      -0.636661522870173     
  -1.66862259674677        1.02769425828287       0.429635550396829     
  0.964603151429561       0.334750976594673       -1.10831789063821     
 -0.733086140615982      -0.809444881982356       0.167207661381833     
 -1.221159685218395E-002  0.320596427618812       0.406002517674951     
  2.239185680443260E-002  0.203578492117337       0.371663783119132     
   1.66260136335146      -0.328676917277955      -0.184646726921851     
 -0.160890414551573       0.388640338965599       0.123021582555181     
 -0.935126833387645       3.548697715781257E-002  0.375794474919787     
  5.785159087729519E-002  0.326532222488979      -0.982567967544009     
 -0.623967173085602      -0.150775758335479       0.522104747031682     
  0.262482587473658      -0.889406166763753      -0.179131838563470     
 -0.319291881452662        1.05493220362477      -0.604587028533295     
 -0.142294327537586      -9.279178764248983E-002  0.172990587223386     
  0.157889895145758      -0.829751173416987      -7.421504468109925E-002
  -1.22934769059958      -0.104651113053981      -5.434933493619802E-002
 -0.489561362961946        1.10519438954504        1.46870981496230     
  0.576782453601905      -0.711137223712267      -5.036936911099946E-002
   1.44940278719812       0.579005690923292      -0.866057638102723     
  0.464458229673774       0.218750930761421        1.26307948828200     
 -0.310401165185782      -6.669547831858545E-002 -0.226654460198016     
   1.02995861022368       9.746449186320455E-003  0.257867945836458     
 -0.298686475917973      -0.335773925824333       0.989101842970080     
  2.847378893869012E-002 -0.225596633001829      -0.266209274962456     
  0.714401775971912      -0.401036335197250      -3.406792738401803E-002
  0.148763529464269      -0.475881466850043      -9.813458622289856E-002
 -0.176679279866634      -0.261994861809759      -0.549746077898237     
 -0.672275095540747       0.286051911402582      -0.743043875243375     
  0.917603242741157       0.365305315181476        1.46988499929727     
 -0.202608900146067      -0.184859745340661      -0.734665188312512     
  -1.54108778018989       0.566001605500142       0.536289406183676     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.1714968063570       -5.72614349237076       -7.36298374286910     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.0069417559920       -1.87799853077689       0.595464509878639     
**************************************************
     Configuration num.    319
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.365620710805965E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96544313960547       0.212236265775160       2.717612910791117E-002
  3.477417601926560E-002   7.94635611580009       2.904017363788574E-002
 -2.742531039932621E-002 -2.997617159695799E-002   7.88639828313363     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.76205681032910        6.73716562106150        1.38787025711155     
   1.76714153705283        6.73897699679769        1.40921040518939     
   5.86936858512590        2.76380232431662        1.51085085130032     
   5.45383497722146        6.57577744893005        5.41664281256103     
   1.90765078227523        2.74951139846520        1.35646072278019     
   1.50441119552075        6.39185966200997        5.39691960076038     
   5.58324573315523        2.61029052544180        5.44221377037842     
   1.69633276521426        2.35931747022988        5.36446492464013     
   7.65868805926377       0.796436478984231        3.48223008261254     
   3.68568902942569       0.697049488945639        3.37576346249507     
   7.80513385509965        4.66416668347234        3.37391759195865     
   3.59881695176095        4.63272406607758        3.40743164439922     
   7.66230626216572       0.873690555867896        7.33575473685683     
   3.67036950134955       0.659495478135539        7.29330094014921     
   7.69209200895221        4.73285785524082        7.33073567936261     
   3.65227229784489        4.61037736969516        7.33129442493442     
   7.83085658256561       0.343158521476491        1.52446372936478     
   7.61537065786640        6.60481300369449        3.80656174522482     
   5.70069192315700       0.934132547070155        3.39404594539082     
   3.54163668956863       0.903715066327019        1.32653754510400     
   3.97121238745429        6.55545616239896        3.10662003838489     
   1.74120852617425       0.214397423250482        3.75324901286859     
   7.45129981326920        5.07538855848077        1.46822056785301     
  2.280978190601335E-002   2.61181369767112        3.00011529069883     
   5.95067242825162        4.42596118392542        3.80441725294272     
   4.02989050225509        4.07882083566613        1.38391425741402     
   3.30950701783534        2.73540543648902        3.64651064933089     
   1.56811360223831        4.77150066591783        3.04707763924952     
   7.43734092717552        1.20683345948495        5.29470999429251     
   7.47597214710444        6.66209567969703        7.04346145118378     
   5.63651400453082       0.997593927978572        7.46482962013092     
   4.02404577926081       0.552525090926875        5.37376878324389     
   3.97175679848035        6.68758672303779        7.60081635279586     
   1.55458686907455       0.457433066304560        7.08420249002959     
  0.168727738905032        4.27182835938841        5.36914158847507     
   7.90295207320299        2.79499930360227        7.83685233718755     
   5.63410784261353        4.43468745817106        7.12739620612580     
   3.28892748838410        4.83970943151478        5.29444960665683     
   3.41519949166101        2.58535538541616        7.08297789250603     
   1.87048848616871        4.78955944916359        7.58672704492031     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.544690247916     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.432142291299568       0.393224238356002       0.463108472271212     
  1.049170518741592E-002 -0.335351461468727       0.475328300180691     
  0.511433008762505      -0.259742951762401      -0.192945253410879     
   1.23956625844619      -0.480384959266407      -0.663604053185980     
 -7.860821153683185E-002  7.201828353244699E-002  0.203224351485937     
 -0.644148385159412       0.186174960142915      -0.226553676915671     
 -0.472492883867664       0.295145732819381      -0.306374957325189     
 -0.332287640672207       0.477597601762643      -0.197404437240330     
  0.420644493111555       -1.07305892412070      -0.764852801781112     
  4.776830044089219E-002 -0.378581857149706      -7.740995598426587E-003
  -2.21924496063449        1.36652494839415        1.17281092248688     
  0.900415875752949      -0.312719670847695      -0.659733582797668     
  -1.22225757106875      -0.968372198608679       0.175699337618517     
  6.920268712393433E-002  0.469000762304483       0.283572127869910     
 -0.118938845722435      -0.186055861840080       0.423388747484004     
   1.82141615190187      -0.362515710863002      -0.147723583537133     
 -0.395490106100634       0.274410998868877       5.384084292954891E-002
 -0.818590143087042       0.250660331613100       0.203440722732032     
  2.965992449202017E-002  0.240030045970317       -1.22238201983748     
 -0.538103169984161      -0.136696671264132       0.360822244550236     
  0.150431670276554      -0.415110692214633      -0.185989535479992     
 -0.524659025671051       0.838688060691564      -0.587694631073462     
 -0.359373673726250      -9.178672315822148E-002  8.777743287813702E-002
  0.193783033264543      -0.759197451932803      -0.172221311708937     
  -1.21188455854855      -0.215049282897676      -0.268328633493634     
 -0.595584059817906        1.26479358928344       0.893793117781151     
  0.460842412335533      -0.533768420849875      -0.111834087773909     
   2.26174509703396       0.656289713409159      -0.891379154389070     
  0.635893295381313       0.143469261691349       0.952489301409850     
 -0.287640697044872       0.157278112725381      -4.323001974882319E-002
   1.40913085239108       1.974899409617510E-002  0.694187740432687     
 -0.499717527917544      -0.367563028085250       0.649831985433148     
 -0.105341156459712      -0.276402733220456      -0.228129209737402     
   1.19273086279439      -0.518409626197528      -3.129390984820228E-003
  0.259620342502914      -0.684569329943071      -0.335637416401352     
 -0.231541141081499       0.449825623310442      -0.568426843407825     
 -0.465119091696052       0.244401652220577      -0.400097596896551     
  0.912385858287018       0.494969904723450       0.675385421458300     
 -0.249542554726505      -0.406895607327584      -0.500657329551155     
  -1.57904571878132       0.496858923846573       0.876386463156761     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.1246064968957       -1.64473657618841       -8.39320991470735     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.2896409769452      -0.503279848265191        1.64964323967950     
**************************************************
     Configuration num.    320
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.365620710805965E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95419594006452       0.218035499573032       2.366486731399143E-002
  3.479888511026992E-002   7.94498327114405       2.015967969881271E-002
 -2.742015713095549E-002 -2.997053901688038E-002   7.88491641378592     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.75146412938204        6.74036334278083        1.37361226202104     
   1.77240456829392        6.73967024703029        1.39714404076977     
   5.86985976424489        2.76676147691263        1.51401666598616     
   5.44463381553640        6.58367614536369        5.38856386322053     
   1.90570966134606        2.75318173328218        1.35827896372868     
   1.50300887828987        6.40330678806913        5.37882422692416     
   5.59095614421737        2.61346556907896        5.44540261385607     
   1.69290852582174        2.35500373668786        5.36509788146513     
   7.65236627589119       0.806390663032460        3.48331467066169     
   3.68764199455101       0.680286385039035        3.34516273014809     
   7.78417605606301        4.65717327413714        3.33389603804029     
   3.59965047105193        4.64689948943426        3.40553437061303     
   7.65324667353070       0.876216917622807        7.32845948625928     
   3.65426100877678       0.658991924313988        7.29555939270554     
   7.69186791229526        4.74650986898625        7.30619240360959     
   3.64905235252253        4.61263383516268        7.32606025347455     
   7.84121475471412       0.370145106293468        1.51858301899348     
   7.58979833369545        6.57229828254217        3.80655523920927     
   5.69849410237008       0.929908720065635        3.41367415380002     
   3.51625794035670       0.883190077624511        1.34217233910728     
   3.97595067941653        6.50224537959960        3.08893222241801     
   1.75185699133052       0.260793643424515        3.73242249195763     
   7.47560132768434        5.08603242363429        1.43878404681919     
  9.680006565713573E-003   2.59517596623838        2.99382601582638     
   5.92512023258269        4.44255042551093        3.80872792585147     
   4.02403934835998        4.08827336029167        1.45318467344770     
   3.33755860677687        2.72600149210072        3.66128031005194     
   1.57168001193596        4.75631324440355        3.02055907421181     
   7.43876681772821        1.20699544408870        5.33707044224719     
   7.45570771919422        6.65145540821750        7.00199138350955     
   5.61045668326722       0.992283479212197        7.41439287122688     
   3.99676651916721       0.546950540915455        5.39376880678228     
   3.97759530576948        6.68474112227101        7.60745378473780     
   1.54466714592548       0.458248438642383        7.07659651291344     
  0.157318622493824        4.27059909692081        5.38295725689514     
   7.88356286741123        2.75856010523329        7.83601746527990     
   5.60253736177669        4.45189565850749        7.07985367954123     
   3.28178822784839        4.83321859705791        5.34457901251992     
   3.39803670770668        2.60220251083839        7.07217105889405     
   1.84646615362253        4.82081676192588        7.55392926551937     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.532137862625     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.551420395678821       0.300690381179932       0.392607547194521     
 -3.933880144997513E-002 -0.389486138405828       0.396688654527892     
  0.406845778228701      -0.276789684555178      -0.203916678695151     
   1.29849549777844      -0.559607080704942      -0.495480007237173     
 -0.112574468538577       6.259398770493584E-002  0.245682570483278     
 -0.668434931056915       3.343819640243190E-002 -0.201009142474684     
 -0.702447432523914       0.331473374749675      -0.398840085604998     
 -0.157000136740118       0.592078774137281      -0.326061607866460     
  0.460898378093003       -1.12887025935221      -0.490040988681162     
  8.031673837693148E-002 -9.984835742501819E-002  0.602066255029171     
  -2.01113375703159        1.55836500992524        1.59225850218964     
  0.816892965167161       -1.10882857008086      -0.131997990452510     
  -1.38871273303266       -1.19538727531669       0.211204149379187     
  0.110818263949976       0.463714861079468       0.240428520005669     
 -0.230842419268187      -0.419646416200236       0.484501841674404     
   1.44278665253666      -0.263683896469702      -3.479077804672638E-002
 -0.567575948916058       9.163190332012426E-002 -0.153933611057078     
 -0.649246639208154       0.538412407722893       4.763251874299337E-002
  1.466275740738126E-002  0.130324442759844       -1.31539809514817     
 -0.395495124120255      -6.803692543595923E-002 -3.499176241927353E-002
  7.177962492503820E-002  0.306469257781974      -0.154119465679193     
 -0.737422029124736       0.466238708328661      -0.478346686997218     
 -0.611119350120003      -0.105218328327881      -3.363207842927117E-002
  0.135246541587090      -0.490851411092157      -0.204025719608391     
 -0.995769611932054      -0.327015494502522      -0.473869738173613     
 -0.478758667649687        1.17744700544227       0.151298136482719     
  0.326239111124663      -0.273200007729733      -0.113172688142045     
   2.09996785862845       0.595121385734543      -0.694074154636185     
  0.685037434307626       5.732448853153928E-002  0.430432174399921     
 -0.256478624526923       0.340117996703549       0.106653485725808     
   1.58042227682789       4.603486059579610E-002   1.09654438282836     
 -0.580268670792813      -0.419725351619903       0.269839366097007     
 -0.197191051659660      -0.245034816998477      -0.167007772103196     
   1.34065766796772      -0.608614460071866       5.109484321777178E-002
  0.322399473593467      -0.815811401741262      -0.467543180442874     
 -0.235384857056262        1.10787602433151      -0.489318894613214     
 -0.226925830491784       0.166971000599181      -3.174203996583765E-002
  0.835221268368979       0.637730310854186      -0.225521202858314     
 -0.199966244089179      -0.544465814252224      -0.141159099252834     
  -1.14036432898926       0.380808628949491        1.08180212987764     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.1725516067958        3.05011066881553       -7.26871106737547     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.2738010629370       0.858391933708366        4.26525514488194     
**************************************************
     Configuration num.    321
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.334959869055262E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92929896097701       0.229981327661465       1.219171211393245E-002
  3.486170962474140E-002   7.93907957504367      -5.479710263627747E-003
 -2.740117139897897E-002 -2.994978739906841E-002   7.87945689329518     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.73041857565496        6.74421802131378        1.33876233008426     
   1.78555113653899        6.73254562156921        1.36336852907874     
   5.87778632893070        2.76736890676403        1.51632647731716     
   5.43358901369983        6.59170269402073        5.30562321980207     
   1.89707230537091        2.76498192521828        1.36801825047423     
   1.49833863010467        6.43051735514406        5.32683235795706     
   5.61064164292105        2.62643236848395        5.44529639907199     
   1.68082023186370        2.34561752618725        5.36239276873734     
   7.65534308740837       0.808001768459674        3.47080076578055     
   3.69210643682809       0.632402644335513        3.28172475640062     
   7.69592222593953        4.66425991417328        3.26107802875739     
   3.61870102819999        4.64619415888509        3.40440297181903     
   7.61106760814059       0.844727127532450        7.31387197991534     
   3.62374874491149       0.657583133638434        7.31031767881159     
   7.69707243624851        4.76742392406161        7.24677365206445     
   3.66583315780617        4.60794500144213        7.31034136649064     
   7.81997938191340       0.456853449966473        1.48478482070519     
   7.48560903510309        6.52847455616050        3.79255678469823     
   5.68317765663822       0.909714989456369        3.37178654888179     
   3.42401943525842       0.821685371952753        1.39735831876654     
   3.98027692151012        6.42470102761712        3.03035644141422     
   1.74257678772814       0.415425162961519        3.64177291520348     
   7.50605069245074        5.09759380987164        1.32676314494617     
   7.90632944109398        2.75455297237267        2.97880959743028     
   5.77054118865793        4.45678491048666        3.78961927893526     
   3.98341136545365        4.19724877199491        1.62726020256197     
   3.43458759650554        2.67134469139977        3.69512815646184     
   1.71253426623221        4.75040990151162        2.91206930858721     
   7.50140848660230        1.19499920791482        5.44788758271732     
   7.37945632957453        6.65252630556692        6.90173758078990     
   5.62776102681792       0.972261994726106        7.35658332630523     
   3.88106483294690       0.516109070661943        5.41667882196678     
   3.97621011850408        6.65593962461683        7.61939521301634     
   1.60447683264110       0.426702076799748        7.05095206874955     
  0.139661516638440        4.22016327663493        5.39097216489646     
   7.80110533972304        2.71584349937425        7.78919105264059     
   5.52740607144735        4.49976450677036        6.94994356189221     
   3.31260446159590        4.85462766995989        5.44026909561937     
   3.34440430299311        2.61948204249012        7.03702173706501     
   1.72533829807287        4.92527670804377        7.53021903560232     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.377398777819     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.801656899824374       0.101382058900777       0.140270335866414     
 -8.224832166189795E-002 -0.489652464082869       7.369087044454480E-002
  0.225220237334635      -0.233725084941225      -0.130160171198439     
   1.05684395308507      -0.654177782160335       5.482269260629259E-002
 -0.460412141030909       7.137753705605211E-002  0.292453674472991     
 -0.527711375937391      -0.242050005792984       0.185666529611434     
 -0.903953501901475       0.175997680458182      -0.596068789961195     
  0.187722862585231       0.544915469005393      -0.527354018199510     
  0.149023062588305      -0.952269504071239      -0.206248102161781     
  5.666608919695651E-002  0.443527049124240        1.98318329747207     
 -0.140642308275909       0.935024435478711        1.70106015893929     
  0.717499638670010       -1.96186813971654        1.03942949012955     
 -0.326026473263723       -1.32336295057411       0.635639773318040     
  0.306670495842502       8.293284019305761E-002  2.875230100120420E-002
 -0.610230576615502      -0.514083051321891       0.589002298946007     
 -0.425067802326676       0.339024736450879       0.468466869239009     
 -0.589887921857315      -0.484605102971998      -0.709684427619809     
 -1.989557270206498E-002   1.05143595631560      -0.236649948561203     
  3.842020240252751E-002 -3.989017438494718E-002 -0.945327519132596     
  3.585915649398018E-002  0.313687615443398       -1.22901033788739     
 -0.105897241446216        1.62283874168707       0.179360035411085     
 -0.690278492713529      -0.570501094398682      -0.107852338026584     
  -1.10445850347359       2.299796818770619E-002 -0.515638704622046     
 -0.120411254114858       0.706085741179729      -7.555630110982886E-002
 -0.587072937836877      -0.441619541081077      -0.460257998962724     
  0.386569488531970      -1.880033232333551E-002  -2.02817483286018     
 -4.578749010488489E-003  0.415143837726260      -7.816328659913635E-002
  8.736188975161509E-003  0.324097391446463       0.330695825862759     
  0.180966332322903       2.014910706126067E-002  -1.10685505950772     
 -4.818641439473346E-002  0.544079385042437       0.150314124819746     
  0.646360047668771       0.103535710118465        1.38004507381049     
 -0.149210373730506      -0.526890087163507      -0.294301683290059     
 -0.237502294473358       5.699422013907136E-002 -6.927385715301712E-002
  0.113090546880500      -0.612662590776363       0.318874029559598     
  0.217585324398460      -0.616527739999024      -7.186853894744845E-002
  5.949227331483101E-002   1.63444604553148      -0.207390979817755     
  0.777406404754573      -0.171735183912672       0.616803259215653     
  0.159328898666765       0.851379698297524       -2.18826244712364     
  0.251758357656771      -0.405484915055005       0.794746926496501     
  0.751825351654399      -0.114503083411579       0.826621905201580     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.14027371809324        8.96085747652852        11.6937975439811     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.1830745296648        2.64545609492885        10.4087362967159     
**************************************************
     Configuration num.    322
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.334959869055262E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92363199064058       0.231399390055380       7.523439458313127E-003
  3.488220502317299E-002   7.93599133524580      -1.531799148017345E-002
 -2.740043072572729E-002 -2.994897783490484E-002   7.87924390594308     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.72785395891572        6.74309117671333        1.32522324891126     
   1.79139582462095        6.72767182012602        1.35078919787310     
   5.88419721522281        2.76455362938051        1.51611011244704     
   5.43601421167882        6.58940746984772        5.27717849359331     
   1.89314559987656        2.77059218373829        1.37384869067598     
   1.49695698905680        6.43725330630115        5.31028687704700     
   5.61842520819485        2.62977931517884        5.44408915964908     
   1.67813660059074        2.34331653237255        5.36071287300916     
   7.66135050343965       0.800085297362162        3.46405762564760     
   3.69443409560214       0.614782233366085        3.27215313069717     
   7.66396314965022        4.67374119648674        3.25066389291535     
   3.63141988425927        4.62692475255506        3.40951226930288     
   7.59451907065804       0.819876495184830        7.31421955413488     
   3.61676837740298       0.656220714895450        7.31955079217412     
   7.69832714625089        4.76843758405763        7.23209991257544     
   3.67311617448978        4.60343458154883        7.30862581839779     
   7.79863011723169       0.482999204089230        1.45679734423373     
   7.44851319570774        6.52987325083282        3.78443737880830     
   5.67456751193708       0.895013027187800        3.33100618107671     
   3.39165926007382       0.804535046446254        1.40465892354604     
   3.97647030929785        6.44396309922144        3.01236391304546     
   1.72209707944440       0.458975263360453        3.60989158567563     
   7.49874074388008        5.09915051646747        1.27587209563680     
   7.88510326818025        2.74382799777958        2.96300207085656     
   5.70193798306529        4.44360470302160        3.77309984946528     
   3.97408485976164        4.24339743455299        1.64566893636426     
   3.46932371454406        2.65358561386690        3.70834469125005     
   1.77046416635754        4.75665496798217        2.87547973782705     
   7.53549014368895        1.18635223446062        5.46757447451269     
   7.35025641132830        6.66747452011711        6.87258467280064     
   5.64853932219003       0.965517830476915        7.37195626899098     
   3.83499069233642       0.496139147651614        5.40443448865050     
   3.96951176072158        6.64430595941481        7.62079400990182     
   1.64748706642323       0.400228231591921        7.04624004914478     
  0.141624801616702        4.18567780603613        5.38552304753703     
   7.76834508907567        2.72545747184882        7.76445826760959     
   5.51385923291181        4.51292399505582        6.91753424242935     
   3.33306061867409        4.88155721815849        5.43096377009234     
   3.32925507036557        2.61439589372795        7.03931918854309     
   1.69262276791371        4.96550245708670        7.54493597773601     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.447290136872     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.723073691854629       0.153351734188518       7.779358998896271E-002
 -3.685526559683490E-002 -0.357804796894422       3.300523282116623E-002
  0.140132046917609      -0.280946280228616      -0.176946048171947     
  0.744965978179136      -0.542887530375077       0.214429777388811     
 -0.516861972205348       5.777440608960944E-003  0.225424130136181     
 -0.371829964063269      -0.189191521220896       0.288446023529140     
 -0.846010827646284      -1.882405664868954E-004 -0.539552807783863     
  0.302940622568443       0.361461385351994      -0.502934518358167     
 -0.140582364366377      -0.802423301783473      -0.324702798599658     
 -4.724186527704852E-002  0.534714229183822        2.12598767813818     
  0.162223034983289       0.598599427729925        1.45097546571799     
  0.786869376845494       -1.33195690471736       0.938743143842776     
  0.228664288689247      -0.997688745462772       0.730971978448772     
  0.457155730077526      -0.118354661265092      -0.171652732152941     
 -0.743095649670676      -0.462608766712282       0.478950086576158     
 -0.781945336638917       0.531404810972270       0.519012042011887     
 -0.481192683048014      -0.636356376134518      -0.816357229295090     
  0.168915310215333        1.05885811676518      -0.308451083458220     
  0.127343669311612       2.915132569191077E-003 -0.715826502837932     
  0.132574793824404       0.501517314036978       -1.37393945950304     
 -0.173465543087961        1.21196266300631       0.380718344701127     
 -0.409570082180999      -0.780245077683570      -1.434684146726546E-004
  -1.10025779436558      -9.915543055554648E-005 -8.573252687689278E-002
 -0.163190037678260       0.937018386052050       6.906959884214516E-003
 -0.511163537457993      -0.332894592258584      -0.369552069392167     
  0.607605391871616      -0.431739667514043       -2.11007265501242     
 -9.673637180847518E-002  0.542957935237245      -0.155116558276329     
 -0.340586024706911       0.231729518819878       0.679409229898882     
 -0.110611186870512       4.725079458724423E-002  -1.21491556583551     
  8.614873195641787E-002  0.452943120588396       0.121021093888281     
  4.766333744838248E-002  0.148503500770382        1.17252117402882     
  0.141473647396243      -0.490045311194249      -0.131669939846010     
 -0.179398044841922       0.105796695735406      -6.549739325458924E-002
 -0.586943650995171      -0.534765439354332       0.371826859266060     
  8.187283167727070E-002 -0.354167602535096      -5.671562195144569E-002
  0.229636750923251        1.27815093861537      -0.188117985144805     
   1.17653326980894      -0.300810889266342       0.633684574831725     
 -0.116048949008336       0.743783458494552       -2.48881745277934     
  0.364566013573929      -0.168568912201532       0.875298663390969     
   1.00671461446299      -0.340057786969125       0.467189568833174     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.2116418250287        7.40625291127557        13.7909288805105     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.1817029448603        3.73827617824369        9.95110458456908     
**************************************************
     Configuration num.    323
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.334959869055262E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91934811686678       0.232210889797956       2.797094077673208E-003
  3.490229523458754E-002   7.93336885552040      -2.444855984167186E-002
 -2.740458939815065E-002 -2.995352331046675E-002   7.88043977015043     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.72743663993751        6.74311664670048        1.31214082205163     
   1.79864377381826        6.72245947846193        1.33857811700371     
   5.89225490125371        2.76060868445300        1.51631270154260     
   5.44030240681775        6.58616259978313        5.25074401537477     
   1.88939330386457        2.77720680878145        1.38059717328816     
   1.49574025160821        6.44519920758196        5.29662552992876     
   5.62512234580562        2.63267268793966        5.44210664990822     
   1.67731786106561        2.34144944563027        5.36052477702749     
   7.66838636399999       0.791192020886136        3.45602917302429     
   3.69697255893065       0.597931140886956        3.27206592026916     
   7.63450268559942        4.68556251307090        3.25008886378237     
   3.64776120124845        4.60283526575989        3.41996476438730     
   7.58037924738972       0.790343032731964        7.31939764729019     
   3.61204077294234       0.653781731820541        7.32934373384254     
   7.69810739631038        4.76607131906563        7.22115244428596     
   3.67811681262471        4.60018653531388        7.30911155077612     
   7.77032100100608       0.502868618687294        1.42265230548044     
   7.41538092001458        6.54428997443623        3.77241484234342     
   5.66980945745276       0.879576665122346        3.28571748330544     
   3.36360817635833       0.791442471491953        1.40163281261627     
   3.96822913897269        6.48419285618282        3.00166613697080     
   1.69856043122597       0.490060971129974        3.58002300119520     
   7.47959066959667        5.09902261298780        1.22769124107051     
   7.86361901433058        2.74740676708978        2.95020237550460     
   5.63027130645593        4.42354436461736        3.75004130991414     
   3.97635893304495        4.27961447049234        1.62766862299429     
   3.49995634431978        2.64186379355301        3.72072678883068     
   1.81825305181792        4.76680934605555        2.84955241230697     
   7.56615323233496        1.17635839061477        5.47136467743818     
   7.32390191568010        6.69063804148130        6.84624133980088     
   5.66863338587384       0.958803438667829        7.40170733416947     
   3.79143638250730       0.469983857297907        5.38529465527669     
   3.96456708982511        6.63378970382995        7.62137275744290     
   1.68568085621904       0.368057939616349        7.04961657884229     
  0.143834297117029        4.14721650967103        5.37841013102059     
   7.73931767943301        2.74659779419885        7.73611151493727     
   5.51569649840306        4.52154283842375        6.89551072912454     
   3.35004094617928        4.91817419205992        5.39305471729546     
   3.32323857463449        2.60764123781986        7.05647224852502     
   1.67326707321115        5.00166477614049        7.56533083271489     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.648233900705     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.556290035095604       0.197724027827216       8.006344451318821E-002
  5.358534868678522E-002 -0.232507552564608       0.113274585921740     
 -1.162696813126884E-002 -0.291956156468776      -0.273396242953136     
  0.411643463834773      -0.458836023568450       0.320927349055871     
 -0.496437193131453      -2.522446640347654E-003  0.204833950278107     
 -0.199836861342587      -0.120193067868274       0.327018348392256     
 -0.725482946178143      -0.102927505321009      -0.451851579289635     
  0.404656903951031       0.158495779370548      -0.446032248285448     
 -0.495520671356749      -0.607813259367833      -0.488307487535937     
 -0.171385755865074       0.659723516786930        1.96810341938382     
  0.383601544980057       0.376233700928905        1.11819824722989     
  0.711992264217687      -0.574588336370088       0.338059810352688     
  0.641964755977935      -0.504073328284007       0.594162000964875     
  0.621112540367318      -0.293776196980739      -0.340660853173408     
 -0.835289622554504      -0.370637350301940       0.314543619065524     
 -0.880715536819440       0.667019917125832       0.384942872337586     
 -0.302727698044312      -0.728233376268506      -0.806602145597284     
  0.328514960721798       0.979074199326315      -0.335274294498780     
  0.166865464892776       7.024510057822300E-002 -0.471065999743053     
  0.203723591995289       0.657798376607880       -1.22382293210535     
 -0.161920467991126       0.620442209525134       0.480788210607015     
 -4.176564941440851E-002 -0.855408672277090       7.899942011927776E-002
  -1.01232928780463      -1.906998342894596E-002  0.445459542346661     
 -0.132793838403853       0.871685639117674       9.841409502591209E-002
 -4.091894305479080E-002 -0.194763634680664      -0.181208885074024     
  0.664326717884438      -0.661331773603072       -1.80761231350645     
 -0.210146100497781       0.476647622735700      -0.210363207910117     
 -0.755494798335601       0.108575395250677       0.875964698796322     
 -0.341852025272535       5.595995012068540E-002 -0.999134114090604     
  0.256788986430206       0.240277983029918       0.127369144269758     
 -0.587405791000946       0.190983032345959       0.869038111122894     
  0.391197967828892      -0.392884000283968       0.104556152900583     
 -0.141343822789485       0.166003136618134      -0.124507732091513     
  -1.08863000156747      -0.413776423327550       0.357222880817670     
 -6.451219748686650E-002 -1.755683008749825E-002 -5.189262956121852E-002
  0.415707387361728       0.761750525433420      -0.184432710546132     
   1.30527545928012      -0.375703824539049       0.523040039563274     
 -0.262149543204767       0.516097087292566       -2.05003381998121     
  0.370873329816810       1.186284719157117E-002  0.728180135989103     
   1.03930817131871      -0.596267106582245       2.909503538263758E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.6017254173347        5.34122044183854        12.3163968757110     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.7299095010086        5.67146325889484        9.27207255711159     
**************************************************
     Configuration num.    324
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.334959869055262E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91598602210834       0.233697394652049      -2.080116212008903E-004
  3.492602649258490E-002   7.93278145727295      -3.205047948384192E-002
 -2.741156996538946E-002 -2.996115314869464E-002   7.88244709596555     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.72829454137686        6.74641228890578        1.30234350660015     
   1.80672952927650        6.71929277584495        1.32882204425811     
   5.90060327510140        2.75683796705035        1.51732507032759     
   5.44597154298538        6.58458902414123        5.22874501155590     
   1.88643772645328        2.78496069042692        1.38907660514432     
   1.49453997776423        6.45530253813965        5.28540045611255     
   5.63181949988972        2.63613674986902        5.44122215386543     
   1.67793627995652        2.33946139102795        5.36085927758984     
   7.67472889857959       0.781380183020209        3.44725462643353     
   3.69992984568948       0.583358792992488        3.28189105371865     
   7.60831790729572        4.70115046584889        3.25972100181336     
   3.66792718529950        4.57950976423478        3.43327582082272     
   7.56963682030840       0.759366645083850        7.33145170846296     
   3.61017879224541       0.650668910931808        7.33922247557503     
   7.69439398007563        4.76243102614796        7.21563702604498     
   3.68010374364410        4.60040009888857        7.31429616235555     
   7.73806276228300       0.513269779577727        1.38362651098230     
   7.39043924123353        6.56807224470175        3.75645892338104     
   5.66825558078468       0.867415230974508        3.23859303481118     
   3.34199127385533       0.788270494969611        1.39242704107420     
   3.95406387940882        6.53832584975834        2.99901487152192     
   1.67378601981134       0.511847551038834        3.55227005292910     
   7.45155619868638        5.10093252884734        1.19098748811109     
   7.83973912441966        2.76617861231731        2.94299916682764     
   5.55830878035979        4.40150601979844        3.72463871715578     
   3.98807268276338        4.30646820301730        1.57680166067477     
   3.52715199057272        2.63549230627267        3.72937158610666     
   1.85475527291626        4.78194452630441        2.83595258805620     
   7.59243966770689        1.16710947159047        5.46104926536597     
   7.30390902531177        6.71746947467397        6.82625008403650     
   5.67414472972207       0.954858517120638        7.44810702423890     
   3.75298435555287       0.439456016431687        5.36345709649831     
   3.95925368366649        6.62648337167729        7.62111370044457     
   1.71001264315952       0.334782714710148        7.05800152866190     
  0.143838060907718        4.10817085381424        5.36587248768477     
   7.71701719360579        2.77447684200877        7.70536860493783     
   5.53055756371416        4.52566944513639        6.88364053220521     
   3.36403169474002        4.96460078799601        5.33389058121461     
   3.32130201628743        2.60464520827724        7.08644520692547     
   1.67039845531778        5.02936676796204        7.58767537721013     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.820024915025     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.356637834257461       0.233287350061849       6.806138403660314E-002
  0.147818128136642      -0.133778239994347       0.240511878126856     
 -0.212971281094748      -0.255425437301193      -0.448158863861460     
  0.114027429136418      -0.385427729340058       0.440024973548804     
 -0.427687569536976       5.560535380130521E-002  0.164720816572044     
 -5.268936955999382E-002 -5.293535491749816E-002  0.322213769077501     
 -0.533751110924133      -0.178474749072692      -0.303861929592589     
  0.439397100553687      -2.092649316654513E-002 -0.338642873074595     
 -0.888254028435116      -0.346156276136078      -0.656020382736357     
 -0.297038066507957       0.880941127774830        1.54565244758441     
  0.561450864362090       0.210273779896078       0.782594559887771     
  0.217553326969286       6.700006020621527E-002 -0.655763671831428     
  0.837766208486108       4.095605954306925E-002  0.160211418892923     
  0.676765282302111      -0.404720010420735      -0.439669474025245     
 -0.841084987396634      -0.275419143293522       0.119124150861079     
 -0.758588100116179       0.742162157679303       0.180161362198250     
 -7.265442960174094E-002 -0.755589839826666      -0.490100579877879     
  0.422941021115168       0.823886598975317      -0.314504224672223     
  0.295942095660836       0.126968056439515      -0.201370665618398     
  0.251919662416787       0.724497184065582      -0.866892583879841     
 -5.778084532856911E-002  0.126000938510318       0.441491263623114     
  0.239771555789459      -0.848329504561326       0.153425091506183     
 -0.862671541061210      -1.905795260135944E-002  0.881231422254609     
 -3.492105453707427E-002  0.606809017601814       0.158895491207999     
  0.795146620085332      -2.555657185052263E-002  7.769250209203750E-002
  0.581637931070297      -0.707645662477923       -1.03157300590725     
 -0.329266458277154       0.146190108336472      -0.240719696304376     
  -1.01248781466637      -3.805150525915775E-002  0.945981950070821     
 -0.549842495665657       4.214689890964891E-002 -0.655945074598378     
  0.389138145510568      -7.437199584176289E-002  0.120936081178446     
 -0.985375297576754       0.223854650267920       0.488902605944058     
  0.572528362211681      -0.256887995646767       0.355852754484686     
 -0.100609127050723       0.212944984931325      -0.216439945990433     
  -1.30211107725287      -0.264410433059688       0.315858835211052     
 -0.211258872943149       0.347939151790135       4.705030544206126E-003
  0.585764768494402       0.286868454196201      -0.124408104574980     
   1.17022084700986      -0.391400328553156       0.311342611817437     
 -0.301967331292163       0.232873782326505       -1.22610586193763     
  0.292787427621611       0.101753766937369       0.398389339907641     
  0.852519375259507      -0.841227416392402      -0.401627500755762     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.2401108286414        4.43592850261047        9.80810206879204     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.1359383995835        6.63452127040567        8.59464642766472     
**************************************************
     Configuration num.    325
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.334959869055262E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91096444560031       0.236658063174412      -3.299188607120997E-003
  3.495804726566961E-002   7.93172354932716      -4.264427368824296E-002
 -2.742548569881947E-002 -2.997636320127546E-002   7.88644869210688     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.73183474077149        6.75327049378151        1.28799601924789     
   1.82008233211030        6.71294673681750        1.31547353967804     
   5.91624268167739        2.74866769045156        1.51890204051573     
   5.45568825585602        6.58194915887011        5.19791246349365     
   1.88108974735366        2.79900655576507        1.40560200956013     
   1.49251390335117        6.47221612612936        5.26986946995320     
   5.64262911054938        2.64301007797660        5.44277874729392     
   1.68122926272755        2.33621048199097        5.36172481157089     
   7.67464053997682       0.764973116867878        3.42806759714405     
   3.70126624981308       0.567516796231922        3.31444444269987     
   7.57103910672676        4.73184478189084        3.28791902622783     
   3.70206999232305        4.54523265126890        3.44910800056866     
   7.56206729386724       0.709427758088864        7.35360160429731     
   3.61477521915493       0.641229832873017        7.34914468934553     
   7.67862584136458        4.75282324984355        7.21080018376437     
   3.67747652088579        4.60726426767462        7.32478011076339     
   7.68652993025342       0.513143068396187        1.31860289538243     
   7.36472078714516        6.61916395469541        3.71879413867313     
   5.67403596319692       0.848438025241317        3.15346036252607     
   3.31923688883845       0.808406605256951        1.37337378949268     
   3.92483224928174        6.63870841540485        3.01058648859124     
   1.63935688525588       0.522226355460406        3.51115578945035     
   7.37910066653501        5.10624769746649        1.16951529425378     
   7.80239555080583        2.82462306642671        2.94034320914069     
   5.46912270969473        4.36387126599625        3.69171328100840     
   4.02939625083500        4.32922652426542        1.45446742797496     
   3.56836184912211        2.61969622342028        3.74116335771685     
   1.88802051612585        4.80816135315184        2.83983766445125     
   7.61654376459007        1.15325911520537        5.42352813077561     
   7.28745806578016        6.75352159525539        6.79704373411979     
   5.65602106359651       0.957843562319052        7.54980578022862     
   3.71065322914375       0.382716713079623        5.32089615891207     
   3.94372734811261        6.61689815011216        7.61470665297530     
   1.71190264351296       0.270788902924272        7.08416982354362     
  0.134097174414810        4.05467320056850        5.34381638545660     
   7.69537643716844        2.82386364847790        7.65106638852092     
   5.57442987718054        4.51600075554502        6.87636642677853     
   3.38459394125705        5.04616873173445        5.21628206857896     
   3.32265250040585        2.60594607218360        7.15061060537609     
   1.70211167980656        5.03683141334608        7.61075712515292     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.604501152302     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.756592050560515E-002  0.340160605565953       4.441157479670976E-002
  0.298082024874544      -4.610012222606635E-003  0.395788482475675     
 -0.603178512798611      -0.117033716156122      -0.835656077966346     
 -0.196443693367199      -0.323861879686009       0.622044675755845     
 -0.220600292141019       0.170741549475655       1.273749276802463E-002
  0.127859037836865       2.945432903208637E-002  0.262767773618453     
 -0.181144626614287      -0.254273725403675      -3.222007632862209E-002
  0.349484125484178      -0.213602116695536      -0.117438336065886     
  -1.33318363589123       9.546243795629840E-002 -0.871870375662055     
 -0.437719881559168        1.49686673661694       0.572063740395041     
  0.802704076627627       6.900837219302558E-002  0.305070570841007     
  -1.44871601469342       0.743465204341360       -2.29609918524278     
  0.712618042842519       0.940721498588941      -0.863904299602191     
  0.559865717881930      -0.359267590936338      -0.353847036482872     
 -0.730563160874896      -6.384160992369359E-002 -1.327706641246410E-002
 -0.251969463896258       0.699742740137977      -0.184242422251314     
  0.401107161716211      -0.720218368448218       0.491406757125456     
  0.465295195558384       0.385888285595420      -0.195312975484217     
  0.388562505178436       0.191363663354592       0.242038403189481     
  0.222998951952235       0.589111409696463       0.187675748121283     
  0.206622958303761      -0.645291985251971       8.374724657220883E-002
  0.514211073855550      -0.688770880998440       0.263918497428459     
 -0.371517645727730      -6.736493808195722E-002   1.09228725446922     
  0.226395002846869      -7.797707525177901E-002  0.196994896847063     
   2.69932916439532       0.220227191599210       0.496430589639033     
  0.302673855874189      -0.567511441600473       0.410661452670402     
 -0.566689474931631      -0.498464969917579      -0.204233421657974     
  -1.07418927340441      -0.254850024348946       0.783085726176203     
 -0.757707957426172       4.731126074082480E-002 -7.805934775251357E-002
  0.442641899646455      -0.735605973078423       0.102530327787963     
 -0.884995490478085       0.170588209450531      -0.225934156922725     
  0.672922608991582      -2.336739796257749E-002  0.497315470682497     
  2.980160084191615E-002  0.234838481088414      -0.350449466244216     
  -1.27375145144856       2.997216956410857E-002  0.132194262777615     
 -0.343001745976845       0.824761575948278       2.867816029406905E-002
  0.807644788935105      -0.356699973364930       7.830902532053240E-002
  0.430479138220785      -0.260424792082504      -8.656477054727310E-002
 -0.284145126178291      -0.111965295071004       0.559190069293654     
  5.386126474088929E-002  7.998055648153415E-002 -0.354397880127143     
  0.274610425726350       -1.05121571302699      -0.763901450724010     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.2823434763421        12.3755948459400        12.8195184755703     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.7799125250083        8.50585922546457        8.28415022574364     
**************************************************
     Configuration num.    326
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.333750223248240E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90830437876611       0.236460033079783      -6.136550444935239E-003
  3.497939190558465E-002   7.93122656565339      -4.944193569919993E-002
 -2.743327383765465E-002 -2.998487572429192E-002   7.88868824250001     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.73470826854039        6.75678444109554        1.27792553762146     
   1.82701170193081        6.70878615746979        1.30813789012359     
   5.92585115105003        2.74157208043204        1.51694186791926     
   5.46044242525913        6.57821554383968        5.18080427982283     
   1.87699572511573        2.80803095488177        1.41466979645839     
   1.49176925614510        6.48234224607744        5.26162316689787     
   5.64895681431620        2.64522223978500        5.44428656219738     
   1.68410325433576        2.33317925608571        5.36208386865544     
   7.66848853025538       0.752842070685899        3.41118669603351     
   3.69971145066742       0.566345929768498        3.33763675314109     
   7.55462441861786        4.74680852763675        3.30492643898263     
   3.71567103603925        4.52750603424248        3.44520273649100     
   7.56193842595242       0.684311371816110        7.36035373581529     
   3.62136751522074       0.632245391095115        7.35182840322664     
   7.66615605386462        4.74509044142814        7.20657162622129     
   3.67431273182321        4.61299756725652        7.32700269909615     
   7.66426900759403       0.496564484017266        1.28803427092066     
   7.36110120888704        6.64381606716853        3.68873108406792     
   5.68608878192407       0.837563865857836        3.10565799141763     
   3.31045874226647       0.831506992371765        1.36364971771263     
   3.91137874237818        6.68981723203600        3.01786152273753     
   1.62471527699347       0.513262313236609        3.48941654060216     
   7.32572289442652        5.10931569869815        1.17957561855852     
   7.78574680048643        2.87106789202804        2.93943232650728     
   5.46294908320159        4.34675823223601        3.67977545765826     
   4.05821458929943        4.32925212473349        1.38333197459476     
   3.58241385361575        2.59633092633533        3.74158034416934     
   1.89205123045936        4.82432980736421        2.85997177194197     
   7.61565745943958        1.14376629158248        5.39423971892626     
   7.28286864946908        6.76556839830809        6.77803049802388     
   5.62516568589820       0.960986032909227        7.60759803899449     
   3.70003296920889       0.348115358715704        5.29868016086151     
   3.93381623814851        6.61382043470059        7.60370283911195     
   1.68867021298944       0.234375761628507        7.10155238628590     
  0.118993153724641        4.03768492825875        5.32659003290098     
   7.69845509314769        2.84408943403713        7.61890110389264     
   5.60251490320567        4.50224733709604        6.87066619040077     
   3.39216253939576        5.09172678246051        5.15650822468861     
   3.32260981992764        2.61053953792234        7.18349692400858     
   1.73317865977207        5.01545497101451        7.60276452713842     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.325761971450     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.357817697257978       0.442378151680933       9.538140692711693E-002
  0.394292156178957       4.271096889717192E-002  0.413312757423931     
 -0.837799207225352      -6.239414415651925E-003  -1.00981722552718     
 -0.306847985927136      -0.342413923036786       0.660440681358476     
 -5.988673708633373E-002  0.153594469326370      -0.109662943753348     
  0.223803356421382       7.580703733296992E-004  0.207033105718679     
 -5.598769556989677E-002 -0.268505885855454       4.165700557008040E-002
  0.240281422806555      -0.208343320745210      -1.160949147345789E-002
  -1.37471875963043       0.302648852999641      -0.897061002961485     
 -0.426022403962273        1.88353600887309      -1.578942207463147E-002
  0.878585928055895       0.116414364189083       9.762141666951620E-002
  -1.95156975509810       0.917527742498430       -2.75380274283582     
  0.464455990588429        1.36097329357450       -1.36973756827086     
  0.322450653272499      -0.201759829304409      -0.244374809923877     
 -0.638848872582597       0.120909147060391      -1.422820519268038E-002
  9.171727507870819E-002  0.606024002004758      -0.448441349182672     
  0.658152312129183      -0.623993478796151        1.12905638567964     
  0.442521819078127      -1.340729087593697E-002 -0.111873286064513     
  0.303898190744582       0.226457066400159       0.467873009940516     
  0.102325940730715       0.425297910782992       0.613480515512788     
  0.351235120541650       -1.10230733765463      -0.232625962484421     
  0.531868288065087      -0.545539533163271       0.332991668648362     
  6.916395885428214E-002 -0.203245278197668        1.01839501167648     
  0.428156767940366      -0.474977578477746       0.179084220504538     
   3.07877482378188       0.309568834446594       0.587275437638010     
  0.125932331368227      -0.429263758307211        1.03922652528647     
 -0.664405880596007      -0.676684223410761      -0.105394397477093     
 -0.997560860578727      -0.360024982599337       0.539739932249121     
 -0.766983809666916       8.466283339343522E-002  0.112155361147518     
  0.401930749231215       -1.15050710700691       9.572241439836469E-002
 -0.403648652223751       9.532153673704902E-002 -0.623672291058186     
  0.603647692545071       0.129654695747610       0.707690713164012     
  8.258800758419174E-002  0.259367043426503      -0.371257510033928     
 -0.998781253375915       0.204472885593253       8.092391195093005E-003
 -0.293513742468129       0.925122852469645      -3.974278006144222E-002
  0.852540680642646      -0.617480462221807       0.221586336624671     
 -0.156878142055347      -0.142537271892856      -0.233521805222718     
 -0.224187555496061      -0.229550606466403        1.48582766161518     
 -8.124549639785617E-002 -9.389353316880843E-002 -0.779553732223717     
 -7.746798095509513E-002 -0.955814009598352      -0.639406575794279     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   34.3269412220147        20.5388471818310        17.5971497974208     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.2755815236310        9.92111217822321        8.89790037442208     
**************************************************
     Configuration num.    327
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.333750223248240E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96339066840104       0.142733243770120      -2.704183507639142E-002
  3.543878200850701E-002   7.98575052629272      -0.113037996287788     
 -2.753003155848565E-002 -3.009063299741200E-002   7.91651180811829     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.79594968959467        6.78596261083073        1.22382845598989     
   1.95708546594398        6.67488406932196        1.26950856105822     
   6.04701351231637        2.69446848336005        1.41966659708294     
   5.52108240593039        6.47517693369993        5.10099074240465     
   1.81928216519127        2.88642717549217        1.46598050205123     
   1.53921561162043        6.55326556025318        5.17811790963680     
   5.76061000164108        2.55493608985376        5.42917499738603     
   1.70174175155531        2.33805543590536        5.39350033125305     
   7.66589650366688       0.624024245799803        3.26019161491307     
   3.62673961346295       0.625626578747012        3.37222074824693     
   7.76976056019809        4.63917803557429        3.31947833980440     
   3.74704954599501        4.65624564692792        3.23126111151260     
   7.65015588682816       0.587453588505233        7.21475464872782     
   3.61746697482864       0.622472686959704        7.37938732034697     
   7.63557658799111        4.58300184493668        7.21245769971000     
   3.68039972333465        4.63261421716900        7.14533411712224     
   7.90021415799296       0.151541921156123        1.32884192063810     
   7.44848742541393        6.58579623100966        3.67993005749863     
   5.65857381967097       0.962490987487861        3.09741609486666     
   3.32707596634804       0.958614458010473        1.50300739076658     
   3.98199958809431        6.56425622582319        2.76290557561029     
   1.58201838756092       0.154981539407406        3.75298078379533     
   7.32664383994376        4.76137244935041        1.43444265464088     
  6.385182323999036E-002   2.39492467081917        3.04350960009657     
   5.67865637797561        4.45587760734159        3.69647125562318     
   3.97753641202265        4.13575190902047        1.31290663233968     
   3.42801257551448        2.80647876050859        3.84933718130938     
   1.69823782703472        4.82891834830057        3.05936171758100     
   7.34819908664817       0.861405026674160        5.19714549025537     
   7.37232343096916        6.57417832829622        6.86416471021886     
   5.88058269019650       0.890522369636890        7.53190852117795     
   3.93578728406704       0.346967927270446        5.24115897884049     
   3.98866750102589        6.71550955851666        7.70107584103228     
   1.60959397318766       0.219630298273317        7.04859773502872     
  5.816890377529795E-002   4.22514251945990        5.28032000699185     
   7.93021941021574        2.63155621886817        7.59904765225925     
   5.64694015939570        4.41358069488432        6.97440695642899     
   3.48443314627639        4.96297483324007        5.21112719473559     
   3.52207410751828        2.39335782265985        6.87486893848920     
   1.71445174776780        4.74016469431010        7.70563168792435     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.384154171690     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.02307972807357      -0.417431241162182      -0.104080922461162     
 -0.304873278408167       3.377317084201818E-002 -0.125354142697629     
  -1.20149726416413       0.251721724630932      -0.369563165141931     
  0.777802162971174       0.226060659351441       0.871013828824077     
  0.589891336143169      -0.318126497869870      -0.805433872931038     
 -0.448922484456625       -1.67087839127586       0.972337487756864     
  -1.42608798793451      -9.342732548817746E-002 -0.843457114479968     
 -0.272670733362125       0.373061667406593      -0.358529396528242     
 -0.462391552952089      -0.717853029126262       0.790597932115548     
  0.652230731096913       0.687164522429659       3.493215054568778E-002
  -1.24193618332911       0.277524111020598       0.645019904094326     
 -4.227101174326846E-002  -1.14106462903502       0.802042598411090     
  0.838607311654407      -0.399874240231243       0.584125109774658     
  0.930240255018624      -0.684202418300613      -0.208892884526528     
  0.504662047760861        1.12687811593225       0.388893298493334     
  0.149133821306418      -0.674629344947772        1.18361606989374     
 -0.224823381583328       0.367700864249224       0.850185986735108     
 -8.575580654206653E-002  6.921162332867452E-002 -0.750422789417203     
  0.456155806590268      -0.385549048914790      -0.498563452990689     
 -0.347941444984437       2.335832950989997E-002 -0.629537378030991     
 -0.142978331457216      -0.194846613257406       0.711310711926430     
  0.980552569230868        1.11896697112453       -1.15105856189894     
  6.699595024849746E-002  0.288695734522440       9.749649481313281E-002
 -0.223805242979889        1.00673709347032      -7.293006899422455E-003
  0.669705011333610      -0.512457576516870      -0.338533351292774     
  5.957177203026496E-002  0.167683749749155       0.592347530465579     
 -0.116871028677877      -0.957989450835730      -0.941939025859762     
  0.482891505530157       0.272269303283545      -0.657846772406399     
  0.581261763634187       0.458331503993906       0.482688875742437     
  5.461952863111860E-002 -0.253885049609188      -1.333734399261504E-002
  -1.86175044781229       0.290540636927032       0.420460601453812     
 -4.059143175880028E-002 -0.479443290837436       0.557506539409996     
 -0.611738093497941       2.278681627439806E-002 -0.760044318463473     
  0.104031650696377       0.179040785211513      -0.234533688039647     
  0.376642502329936      -0.681785424183006      -0.760304558173927     
  5.552950778088859E-002 -6.483254999908036E-003 -0.290435771362236     
  8.782345138640940E-002 -0.110599133681289      -9.532940680412158E-002
 -0.322781427115191        1.18301334550950      -2.187754868937748E-002
 -0.214412736548986        1.23734910330359       0.430055645308218     
  0.119351142201852       6.547063193535844E-002 -0.473367299441600     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.99545942178083       0.310422762930881       -3.67984808241519     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.55206180214673        14.5584641378033        5.89211810776393     
**************************************************
     Configuration num.    328
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.333750223248240E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96976339723598       0.134951683247279      -3.103999099469705E-002
  3.548633306863109E-002   7.99441103942939      -0.115795144082256     
 -2.754239989601379E-002 -3.010415172882053E-002   7.92006843642237     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.80817041441482        6.78892628225032        1.21804105833395     
   1.96769760558988        6.67455634647365        1.27114806823440     
   6.04915564608815        2.70268481845649        1.40869378754005     
   5.52846409591857        6.46777627893967        5.10599216534866     
   1.81450498595093        2.89024576953750        1.46451127505664     
   1.54316890610597        6.54538544783201        5.17752014551604     
   5.75987809050136        2.54603417705356        5.42068203017235     
   1.69786158584961        2.34721188529480        5.39498383755498     
   7.68125089461365       0.605693629663687        3.27977404677841     
   3.62410991011014       0.625093515303358        3.36086362197138     
   7.78208041523680        4.60705437078069        3.30805304768852     
   3.74824479392527        4.67537865549534        3.25766989887715     
   7.67368343842284       0.578867895566619        7.20975594659798     
   3.62291763820478       0.627376920248550        7.37649953607839     
   7.65638108339641        4.57548135219663        7.22602543388459     
   3.66693819533986        4.61288041098940        7.14343946993437     
   7.88695363925244       0.158711895295168        1.32215647415927     
   7.43053668080604        6.59395159568962        3.68303014151396     
   5.67574659785269       0.980723810335132        3.08051927339015     
   3.33506690449555       0.944043007915633        1.46614648697464     
   3.97308935301003        6.54162832570506        2.78351992280029     
   1.59695195309647       0.169048442306410        3.75514615389300     
   7.33764696616064        4.73915559797063        1.41159043200319     
  4.441007508472844E-002   2.36814834450162        3.05452653392142     
   5.67969043541034        4.45684385947770        3.67349924261007     
   3.94734092958375        4.11369828427139        1.27043420604910     
   3.40245470491719        2.84196725060024        3.82361646002994     
   1.74961797694250        4.86421319191015        3.03112219879702     
   7.36083927486582       0.835073986676004        5.21018042194455     
   7.36838339902714        6.60932176536194        6.88422889862263     
   5.87200166709930       0.889784221084595        7.51672680638814     
   3.96982853225804       0.343684470697915        5.19219470393289     
   3.98358247864451        6.73577416164513        7.72663653279162     
   1.59533646885075       0.236975676071901        7.02379407202365     
  8.205871526345561E-002   4.21369107396258        5.28237858358002     
   7.90562565838161        2.62985432994514        7.59387382279574     
   5.68884227905009        4.39905226786430        7.01224226284422     
   3.46442114403898        4.97550516259029        5.16703295658461     
   3.56848524881290        2.42115704294130        6.89176427158536     
   1.73481821786779        4.77122441618586        7.73434938789044     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.373427903956     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.976651799235835      -0.353922798115552      -9.017250782109726E-002
 -0.337134579497265       0.191530128352681      -9.010293423943826E-002
  -1.38935285275323       5.963622703198412E-002 -0.520157459374543     
  0.829326172882624       0.366880112538611       0.884390966595985     
  0.761306266858413      -0.344716934418546      -0.724748589204420     
 -0.575629737641928       -1.41398134413146       0.797262492535119     
  -1.24439033352199      -0.184348628867344      -0.621876589527838     
 -0.143922755978310       0.237446693378172      -0.333523873929934     
 -0.672093519402574      -0.662955750317533       0.485703378931986     
  0.763327465557367       0.685046753569340      -0.342273070838985     
  -1.00236582222200       0.578597929023236       0.583302924495823     
 -0.137990671703303       -1.52173065546208       0.109610623728081     
 -3.196686909233303E-002 -0.193264456599391       0.759688173651778     
   1.05249465242436      -0.592764936647732      -0.150288086162425     
  0.352904072590289        1.26479757763988       0.283551614046018     
  0.597402322637801      -0.511145723394804        1.12296039660421     
 -1.754122825064140E-002  0.277536950137263       0.974756290318399     
  0.144777038757016       0.214701259252145      -0.816715486942979     
  0.185927221262697      -0.498280170462415      -0.340677196687845     
 -0.453145752425204       0.113057224115891      -0.203282339796471     
  0.109880220039005       6.115017161667816E-002  0.485748834822857     
  0.975524762171013       0.961743218552048      -0.995630260832343     
  0.194016116385343       0.382448170976431       0.237461615643459     
 -1.826424881599416E-002  0.980851243231364       4.044877045250756E-002
  0.289848267549961      -0.511700384137738      -0.238892481507640     
  0.238014341725173       0.298969554396457        1.29222034584468     
 -0.100486803204338       -1.12065335096269      -0.783519855161172     
  6.243078722393661E-002  0.152004002306397      -0.520840753682567     
  0.507557195574989       0.625847471094553       0.337440390087807     
  0.158816036107354      -0.633422752097061      -0.119646809856793     
  -1.43709942357394       0.200341441509629       0.333289041117967     
 -0.102190811947463      -0.360056895481735        1.06338837556847     
 -0.609683754660281      -0.164750572981695       -1.02324934523599     
  0.511874607512162       0.170463365424911      -0.252535185205319     
  0.340967103606497      -0.534187686080027      -0.575032719361569     
  0.404000778094360      -0.154375301237015      -0.324278134874681     
 -0.187018536868358      -3.729590045530431E-002 -0.422924394664633     
 -9.837442618660226E-002   1.15859419986513       0.427383200494661     
 -0.536688119982394       0.953314497735817       4.531767130499566E-002
 -0.383618623485802      -0.151589394908933      -0.727930899687110     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.10445164909060       -1.42166478415807       -6.14618879382000     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.04729916273252        14.4476470894043        5.61834866960070     
**************************************************
     Configuration num.    329
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.333750223248240E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97614110575352       0.127079226097222      -3.598919759494729E-002
  3.552682734338288E-002   8.00269497023951      -0.116990816326123     
 -2.754995586894998E-002 -3.011241049192065E-002   7.92224122539563     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.82236164576763        6.79090164915416        1.21210900713398     
   1.97780455934350        6.67465450404781        1.27390339313240     
   6.04765862135767        2.71174198086267        1.39643484711372     
   5.53743991787090        6.46196653727411        5.11189332886320     
   1.81084796729153        2.89307178084035        1.46254694280797     
   1.54691412843434        6.53531164254031        5.17908579017407     
   5.75547260352825        2.53598606012383        5.40973111783352     
   1.69386724933681        2.35641870268768        5.39518728115951     
   7.69406814303253       0.583836630912121        3.29926841490943     
   3.62488481373150       0.629228991242156        3.34647903944182     
   7.78897952376498        4.57557603500423        3.29826994214822     
   3.74913889335242        4.68700558250368        3.28386692260923     
   7.69806761325254       0.570972824855440        7.20557658714983     
   3.63444073774346       0.630480508182110        7.37105847580132     
   7.68030261733823        4.57227247359350        7.24137739966039     
   3.65603582036700        4.58942500166810        7.14685005966463     
   7.87142322498236       0.170568091441081        1.32461110514025     
   7.41440640938224        6.60648974106092        3.67785616663958     
   5.69872246162341       0.990263620749141        3.05835126898766     
   3.33462635734432       0.929690529624523        1.42555280157421     
   3.96759140346012        6.51882208976021        2.80882454150400     
   1.62152653558646       0.199235022846117        3.74153901245602     
   7.35272737695067        4.72357179298410        1.38830023351363     
  2.494992453647115E-002   2.35582486413145        3.06595126215814     
   5.68480963561950        4.45107545525326        3.64707262695514     
   3.91798370580997        4.09680537191764        1.23713189852845     
   3.37516934019208        2.85615444636466        3.78495511404849     
   1.80130007617036        4.90040249764118        2.99713271993479     
   7.38332935931442       0.816423212302696        5.22981108079064     
   7.36535565566144        6.63709155268087        6.90051944687373     
   5.84538897294006       0.890346956826728        7.50385313583127     
   4.00008194929691       0.333057548120417        5.15577473237942     
   3.96786828626451        6.75326329795539        7.73430583078016     
   1.58784051636758       0.255546215845126        6.99321385135614     
  0.107765351584240        4.19591785191499        5.28311647813594     
   7.88662768504199        2.62247458981920        7.58038221920723     
   5.72268185607088        4.38381506393300        7.04267093027885     
   3.44106259283396        5.00081319119849        5.14241015105438     
   3.60800192516296        2.46252425980716        6.90775834456558     
   1.75301170497290        4.79721924902863        7.74742657651738     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.359776659010     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.833855317913657      -0.282347894333368      -8.518679626299963E-002
 -0.346102484132805       0.365524690631343      -1.416552299640684E-002
  -1.48425549998653      -0.103840263083022      -0.596023827744523     
  0.818021731932062       0.446400781707348       0.826497589498461     
  0.850324186233005      -0.376619978267932      -0.591536260583755     
 -0.660631148548497       -1.01003448418812       0.479637303004606     
  -1.02331080419318      -0.263582164975206      -0.437447919080178     
 -7.336325659637948E-002  8.473501242464077E-002 -0.364613503041023     
 -0.751320308935068      -0.410483686641744       0.178297287439692     
  0.822501584814369       0.635398287479469      -0.599822570750997     
 -0.771796917286031       0.767134317594593       0.535028660902219     
 -0.199138879347078       -1.73767170346095      -0.506277837410434     
 -0.923706135900032       3.039220495876109E-002  0.935878380202080     
   1.11254582314640      -0.349183591024613      -0.176851838440887     
  0.188983375912840        1.23284368939652       0.109098471041623     
  0.952582533101100      -0.313472807550588        1.05225731113092     
  0.164822654460158       0.161549384491568       0.799643087578325     
  0.349910382268456       0.154243915269479      -0.798985038393526     
 -0.101861921400612      -0.581139082781367      -0.169414115215108     
 -0.488424053742979       0.182756016527189       0.211806033219618     
  0.369245401747362       0.408918732917729       0.231980542614330     
  0.829292405849852       0.619006384427791      -0.688854315986971     
  0.267798970944064       0.466588546488826       0.232857285309970     
  0.140248723318589       0.975821915716061       6.200850008355988E-002
 -8.094503450378823E-002 -0.483155635932911      -3.701860760574369E-002
  0.449531243595721       0.364837572844000        1.57781534114341     
 -4.788873810910916E-002  -1.14588175940362      -0.542920131067776     
 -0.363829789800391       5.144516195351149E-002 -0.326062162180507     
  0.400296648865785       0.725525472871273       0.254766636100434     
  0.257149779836868      -0.827105226571987      -0.184963132778439     
 -0.835981142209291       6.951400750531606E-002  0.244823599157148     
 -0.119754809716651      -0.206342485565403        1.36277810665499     
 -0.459412653472907      -0.346110943570657       -1.10268901407741     
  0.778148603527696       0.133583174669673      -0.205991377991094     
  0.263444771609477      -0.306195525316763      -0.277810262944276     
  0.645392620689415      -0.297263080739125      -0.319408607227580     
 -0.398259680315529       7.480920201339901E-002 -0.676746013006735     
  0.122431276874290       0.936194796367478       0.848885440308225     
 -0.772894576757294       0.442576912861573      -0.274759535688065     
 -0.757171262343931      -0.307441761358925      -0.929942057572164     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.3630667062834       -4.35300256087624       -8.57704996692420     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.32502878697123        14.8421401746709        5.15877109325146     
**************************************************
     Configuration num.    330
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.333750223248240E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98035689749473       0.119063298184764      -4.043938533988868E-002
  3.557018527549671E-002   8.01226940597434      -0.117377423570805     
 -2.755558020700913E-002 -3.011855795644556E-002   7.92385855513225     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83670674606515        6.79297896902845        1.20597897639889     
   1.98619566454804        6.67746502409984        1.27703400867700     
   6.04059890380311        2.72088930496151        1.38447838719811     
   5.54614601419812        6.45823042155623        5.11952499033072     
   1.80880812632701        2.89472748575394        1.46045909992762     
   1.54879892259074        6.52420491999220        5.18177442234408     
   5.74813062883844        2.52704202538541        5.39845050774804     
   1.68905459275498        2.36611840697354        5.39401643059546     
   7.70333437242962       0.559880922096956        3.31723152614213     
   3.62784805899160       0.636684752126640        3.32819094074250     
   7.78952269889421        4.54772259450987        3.29016198289692     
   3.74860517877187        4.69088247106180        3.30996186474396     
   7.71402411869583       0.561713467698571        7.20499466298355     
   3.64879003261556       0.633996514678359        7.36330706817363     
   7.70382659141075        4.57351917460059        7.25784389717041     
   3.64798491902973        4.56510323526633        7.15553699871396     
   7.85544475536865       0.180508084845215        1.33524173938455     
   7.40257053094481        6.62512965175225        3.66229805254832     
   5.72379750303144       0.990946612479016        3.03065155134972     
   3.32555689372065       0.916962837704140        1.38869653354714     
   3.96543589363011        6.50100829898741        2.83568435427563     
   1.65333731731053       0.241922282507956        3.72062793151185     
   7.37185148820867        4.71684496581417        1.36846137501743     
  9.712084299907846E-003   2.35793176756336        3.07457657116195     
   5.68758736802923        4.43754848595630        3.62362698827474     
   3.89113093008675        4.08577857779904        1.21732499993826     
   3.34572216537407        2.84496109766826        3.73750644356833     
   1.84707357598962        4.93404725749731        2.96233893148169     
   7.41324231638047       0.806064052542005        5.25764680187521     
   7.36270036114905        6.65663644594613        6.91280738420018     
   5.80683110981036       0.892140832332376        7.49345411280896     
   4.02499478706242       0.320348944798579        5.13706740093876     
   3.94401929857253        6.76762834908390        7.72415907729723     
   1.58977624540290       0.276912150791820        6.95847895749113     
  0.137158972947319        4.17443137863580        5.28331033039533     
   7.87663201425837        2.60883854914632        7.56100288068702     
   5.74727194512175        4.37065875890698        7.06218693287748     
   3.41699207405177        5.03876834709477        5.14287954701761     
   3.63544526982482        2.51112332231208        6.91728310906232     
   1.76357269945334        4.81825725936968        7.74116007780229     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.380648325932     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.636700796619047      -0.197725070250498      -8.850918090522752E-002
 -0.326932538712759       0.517131550652327       1.118142040028241E-002
  -1.44655901907684      -0.236853828583460      -0.628100634336076     
  0.731750440280229       0.522137125403039       0.745966142287668     
  0.831569151044228      -0.438108080754248      -0.461646780350331     
 -0.691475235095144      -0.527444130380181       0.219048638196151     
 -0.774374286176434      -0.357311425993721      -0.276651530849451     
 -5.947658670832991E-002 -0.133134164323660      -0.396821372804918     
 -0.692596795219984       1.590589413275312E-002 -8.679419065945880E-002
  0.878352806435065       0.543988154517978      -0.561557400158111     
 -0.561995166031904       0.871351462545908       0.522075025427267     
 -0.240837848101669       -1.79740083399580      -0.993914038199993     
  -1.38593061693193       0.256929287365109        1.02839597782806     
   1.07041429377955      -0.144256480222054      -0.272723296069203     
  3.430082606380346E-002   1.06690374795610      -0.107640429301257     
   1.17755221677963      -1.232881972118104E-002  0.988374052472102     
  0.315370113656455       3.826057786140163E-002  0.426733904655571     
  0.468014918768639      -2.357975227130958E-002 -0.687368498964254     
 -0.412402968744754      -0.621668740236107       5.036691618218375E-003
 -0.465579181606217       0.234314306304057       0.523762767865900     
  0.607277447948221       0.701615663942245       2.923384372169112E-003
  0.569517879291927       0.199332551890215      -0.381847871989576     
  0.269967086500197       0.508132844144055       0.170219234547677     
  0.216043074206866       0.873709643009856       6.913603831168821E-002
 -0.365865045411730      -0.429575686857448       0.192417436910825     
  0.656278287891064       0.408753425099256        1.62464770004192     
  6.596803914765290E-002 -0.919311109409149      -0.274586566289335     
 -0.741779789329877      -6.659828552633577E-002 -7.442870473341975E-002
  0.234779382659323       0.761155971696133       0.122582477683389     
  0.317785330948242      -0.872845346406503      -0.221344698112061     
 -0.299323551045426      -5.163151666854825E-002  0.211617783612551     
 -9.307851972674895E-002 -4.221134583455805E-002   1.37006383138730     
 -0.203983994812550      -0.490529328081454       -1.01918708206236     
  0.822570203713519       5.454722613112786E-002 -7.741431702950870E-002
  0.110033551681195       1.176561999145902E-002 -2.652353291746882E-002
  0.740082566271368      -0.393022905763045      -0.240351521849074     
 -0.504424469119876       0.190669891558474      -0.824511891782213     
  0.356851512921250       0.518265827793463       0.974792147027009     
 -0.894227172576443      -0.163289534851458      -0.502991616513072     
 -0.985010500176072      -0.392738399108506      -0.999098614496683     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.8735893581586       -8.48206937549973       -12.6243476209078     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.93399824686725        15.2445559706596        4.55408227199263     
**************************************************
     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
--------------------------------------------------
  2.349604299989799E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98616864789324       9.483271121509747E-002 -5.764597816735668E-002
  3.574560674490431E-002   8.05719238716159      -0.111097233315494     
 -2.757371042977825E-002 -3.013837449308283E-002   7.92907206613986     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.91392215133537        6.82095461459765        1.18161816026697     
   2.01344769191476        6.72344607530446        1.29773009849825     
   5.93277515081624        2.76972503005462        1.29595192309265     
   5.59609176362220        6.46301790431735        5.19926585538308     
   1.81247198575170        2.88753706265442        1.44104068319813     
   1.54045754786785        6.45024355122174        5.21421071005381     
   5.68516295887188        2.47945251773268        5.33281762312062     
   1.65001406839954        2.39472712044154        5.37024555894462     
   7.71173109796654       0.508150571124090        3.36287532793606     
   3.72747497908385       0.724010752289047        3.23470727574857     
   7.73738697528017        4.48524308955312        3.30858948705921     
   3.72983807100771        4.61689555953836        3.36156135874774     
   7.70851727801262       0.558627467421712        7.29642341112353     
   3.75831990824070       0.657844704615067        7.28329727578008     
   7.80965672994839        4.64182427454800        7.32358899261541     
   3.68820827608428        4.47194729211012        7.30156507921433     
   7.87105315935813       0.211489272200987        1.37605094355049     
   7.42983770727485        6.64634286577866        3.47788596071411     
   5.74307738851829       0.909108407850254        2.89404324240615     
   3.19402751469240       0.920098527948215        1.35698467300647     
   4.15394073909157        6.63369066056772        2.95889047183189     
   1.75493520454953       0.417123875886951        3.59249852834302     
   7.50573408112480        4.78382439805278        1.36315673822657     
  5.402959643403650E-003   2.54277636923024        3.08887136609504     
   5.63387670957610        4.25845099245474        3.61651754693814     
   3.92652768564051        4.17983605283273        1.23012835749377     
   3.26190983729885        2.64638388262206        3.48402603504611     
   1.82191470883356        5.01333227978343        2.90129628641587     
   7.56774715472493       0.959688320692387        5.33579771252391     
   7.43175712239013        6.60479082721736        6.93428380323184     
   5.59927847766123       0.895335115283279        7.54564277829098     
   4.14244047835172       0.355274001403355        5.26569181967513     
   3.85245871380010        6.71357745403663        7.51965601681456     
   1.79331813255845       0.380501296925022        6.79817602849942     
  0.185873982417191        4.20197242747356        5.25335096466900     
  3.119669174845531E-003   2.39605819429205        7.54173514930249     
   5.76283002979173        4.36712166499839        6.96849262966239     
   3.44762585925276        5.17659534363376        5.50434076773065     
   3.55690700726586        2.60468262458502        6.82771229128359     
   1.63652790191212        4.83525404543854        7.47240020627857     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.511090810600     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.225077108621575      -0.139737305495374       0.472969347636049     
  2.207128116848441E-002  0.665308429649543      -0.201440247457120     
 -2.270637504565906E-002 -0.217298637380662       0.106702144895543     
 -0.445726134613027       1.731513884772014E-002  8.867074251427413E-002
 -0.101996130987772      -0.727383661862654      -8.261113465510569E-002
  0.213568249780719       0.636050434529853       0.338855880143799     
 -4.131042649699789E-002 -5.641650452163941E-002 -2.159076518407439E-002
 -0.131384597804924      -0.982933411465505      -0.368549777563022     
  0.299795916068364        1.19323531727671      -0.582514940773800     
 -3.383739091938407E-002  -1.03404881811490       0.837312424264602     
 -0.189763487925407        1.77614968799335      -4.421781711181742E-002
 -6.906243022199657E-002  0.342766606339446      -0.445060691625607     
  0.621320674644940       0.222156662893589      -6.060752981626405E-002
  -1.71194745312230       -1.08863317371394      -0.545919204599305     
  -1.84305860337929      -0.547684539475507       -1.21269026457488     
  0.494675093797927        2.05397833957746      -0.853827600434706     
  0.324012785204627      -0.206610635751837      -0.573924294974693     
 -6.425975853699065E-002 -0.958212918002140       0.697107410895610     
 -0.524556142491920       0.254663897460345       0.197931378897231     
  0.554004366394984      -0.186426261075073      -0.462810745134247     
 -0.231797657909457      -0.128892760177016      -0.331274770690635     
 -0.187656940896602       -1.00311366758233       0.283184526450589     
 -0.592194520800942      -0.122656424241454      -7.966624798089940E-003
 -6.714031711305232E-002 -0.342749456377539      -0.235519846757760     
  8.635526057042361E-002 -8.553943202194460E-002  0.305610859605837     
  0.233983375347552      -4.035068174845560E-002 -0.413122549418618     
  0.507934485928455       0.627239042713779       0.671658417920556     
  0.258112105298880      -0.290359719386830       0.638371638051593     
 -0.699630807016396      -0.342097892121286      -0.689280829624323     
  7.663694319650197E-002  0.978100204164538      -0.208165055232877     
  0.685092554925811      -2.483084163580413E-002  0.531625208222226     
  0.421940093130302       0.523670495195936      -0.372424114359318     
  0.772117883463048      -0.233068258103103        1.06449195848643     
  0.405942862230769      -0.416214363176538       0.641291432719917     
 -0.546450608325371       0.741239369842347       4.048672336953828E-002
 -0.263961778673075       0.419052627712856       0.674736587357370     
  0.274429691713381      -0.126437760457941       0.143450342601814     
  0.383203859622292      -0.949460295607812       -1.01929832721216     
  2.310363211745987E-002 -8.877536713973255E-002  0.167994939077293     
   1.33540016769504      -0.113712214833896       0.856565979711623     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.8225735167762       -35.5019895378344       -32.3914166520696     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.91009658799574        16.3093902290975        1.91957263697492     
**************************************************
     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
--------------------------------------------------
  2.349604299989799E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98420778455494       9.285339929587305E-002 -6.135784693647903E-002
  3.575030440016157E-002   8.06077569560016      -0.107910561130184     
 -2.756703285774707E-002 -3.013107583201946E-002   7.92715186936535     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.92576329951405        6.82491820967714        1.17967091963167     
   2.01441220224445        6.73446401909522        1.29947363812260     
   5.90919473695792        2.77626856176464        1.27841486594680     
   5.60113060052503        6.46239884565775        5.21335584965638     
   1.81429474093714        2.88037816632070        1.43752770271178     
   1.53961019804496        6.43946476333988        5.21929977953819     
   5.67397863565335        2.46712996705976        5.31908124455317     
   1.64164657268409        2.39053370637823        5.36293911679871     
   7.70989361496118       0.522125677879451        3.35642089170425     
   3.75014643873068       0.733631952624063        3.22667435570222     
   7.72513174935544        4.49395569554062        3.31781747777555     
   3.72381455859759        4.60060856595335        3.35539265876861     
   7.70574236186576       0.567519250595948        7.31655511809505     
   3.76500329978533       0.652678285436060        7.25617068501565     
   7.81035666921206        4.65202570619547        7.31714621186275     
   3.70265996970706        4.47960649786563        7.32511593585717     
   7.89901525648049       0.200015999357210        1.36457799939791     
   7.44170622017667        6.60366363419128        3.46294525235966     
   5.71735960466056       0.895340040301963        2.87765385051640     
   3.18101632457324       0.923990313206475        1.35833084671079     
   4.19172833971292        6.66876783598722        2.96607530502144     
   1.75408763849329       0.402494535949789        3.58324978243249     
   7.50734336673603        4.79895141881033        1.37460920687925     
  1.013573180620329E-002   2.57170232974834        3.08139637710240     
   5.60997158564509        4.22196727409312        3.63839810401111     
   3.95727685768241        4.20369732343743        1.23274902693064     
   3.26747988891546        2.62641671725714        3.46594976581303     
   1.80078621049505        5.00360619837030        2.93661859946172     
   7.56637337348375       0.992326919005334        5.31420474390000     
   7.44812640322543        6.60124570490920        6.91927338149743     
   5.58872706716200       0.896173432152042        7.57298196288114     
   4.17382921386618       0.384019978209360        5.28937747990916     
   3.86675327688280        6.68955025042085        7.50666897436393     
   1.84844072746752       0.381399215564385        6.79656844444356     
  0.156830920117542        4.25115473493346        5.24923049622709     
  2.840898941726433E-002   2.39743828747025        7.55809775047070     
   5.76758186042784        4.36726173865127        6.92818951517578     
   3.48950928229343        5.14979348603516        5.54712966914834     
   3.52699220262421        2.57661984221484        6.79168319670240     
   1.63186702070644        4.82238052935012        7.42632481448333     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.458954322334     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.250692640757161      -0.181191357573188       0.598237200696473     
  4.319053233960644E-002  0.565853333571175      -7.414486552009997E-002
  0.261718892462922      -0.176968415986444       0.261545382506794     
 -0.380125592400872      -0.177108004977692      -6.773094029370054E-002
 -0.278551789727211      -0.648819951410563      -7.848554983296692E-002
  0.300668689900382       0.525174821204379       0.282464833127343     
 -6.965337825501619E-002  0.125250167624606       1.958699103276535E-002
 -0.278608237958208      -0.746332664584193      -0.377224976440771     
  0.331606520183065       0.805871021547533      -0.592545992206481     
 -0.355656644459714       -1.29877012619365       0.809944204452264     
 -0.261564850208452        1.94041934099284      -0.282094088382333     
 -8.427380845682873E-003  0.493840071469265      -0.194273653973671     
  0.737969561992129       0.152065086251277      -0.449868227661639     
  -1.84846885804365       -1.11654162422206      -0.333170941882919     
  -2.00030889452626      -0.704649575851042       -1.17122562113150     
  0.384656829281478        1.76687006819706       -1.50844736934788     
  0.222174756545534      -0.146017679982479      -0.564775820855860     
 -0.193439566831618      -0.689582610945211       0.816785997634122     
 -8.069734525553689E-002  0.401886985126696       0.163941865499107     
  0.636937784798432      -0.280963777264545      -0.729164211786836     
 -0.478759119993017      -0.266509146842809      -0.296776166160569     
 -0.104077232711995      -0.930003187372038       0.342628601801253     
 -0.645503327526493      -0.185364457494165      -0.246798262556252     
 -5.344913246408472E-002 -0.398579106249302      -0.248320749148246     
  0.236856116870398       5.154758470946002E-002  6.499637193496272E-002
  5.888222408538949E-002 -0.121016399705803      -0.102776039357605     
  0.453899238656190       0.628179980540385       0.685102308316189     
  0.644483295948885      -0.185975577514356       0.413204661975985     
 -0.576697847652580      -0.505836942532112      -0.237805494405018     
  5.162189210139879E-002   1.16404612799569      -0.110668817272332     
  0.795515505251334      -7.262102795388494E-003  0.490826607517454     
  0.411436753242283       0.320348674583248      -0.437699522225550     
  0.740162045492325       5.578936006813873E-002   1.20665038282672     
  2.053580541745137E-002 -0.483985835876333       0.510787645709973     
 -0.299031282499135       0.340333239957545       0.145783182999279     
 -0.343777448186861       0.460963039915327       0.642593744618863     
  0.296721584583857      -0.188177629636270       0.484494659430504     
  4.826868657984402E-002 -0.693149283155508       -1.56367964359420     
  0.306114658697588       0.375646087576743       0.593046480458391     
   1.56367863248686      -1.040894597219808E-002   1.12514209167776     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.9565424371208       -36.2537489515526       -29.1062193314352     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.27709169972737        15.1554852301341        3.75596103981562     
**************************************************
     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
--------------------------------------------------
  2.349604299989799E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98231813712468       9.130009912532978E-002 -6.533520614367976E-002
  3.574165837775496E-002   8.06254923642354      -0.103163285857474     
 -2.755716695488978E-002 -3.012029228963989E-002   7.92431483896388     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93704393804334        6.82748417104438        1.18036395823558     
   2.01498471303276        6.74646855490276        1.30183677739604     
   5.88716171410823        2.78240100510060        1.26230391203167     
   5.60552132893207        6.45932164763614        5.22857630269923     
   1.81536169355585        2.87272015526245        1.43388545188197     
   1.53929539215015        6.42805966839300        5.22602144868975     
   5.66331499893683        2.45418247512386        5.30467443995483     
   1.63326360344289        2.38398521055990        5.35570078691820     
   7.70705829422434       0.539062027597847        3.34667612807792     
   3.77176013283461       0.737872300913470        3.22313768062855     
   7.71084889576141        4.51114673692715        3.32505840944102     
   3.71793992051379        4.58662493092460        3.34884040081822     
   7.70579436562396       0.577749998538411        7.33339806217744     
   3.76568182953562       0.642959205455727        7.22766268292090     
   7.80236209017606        4.65639790177526        7.30650225452706     
   3.71904479553615        4.49427942728238        7.34278090923816     
   7.93261683224924       0.184921681077773        1.34566930136440     
   7.45129235965932        6.55459071747545        3.46225321859487     
   5.69252106521805       0.888058501124643        2.86414001725861     
   3.17567676612672       0.923929199695692        1.34914381514963     
   4.22113898864373        6.69592518968960        2.96807605226914     
   1.75370894104972       0.373835246339286        3.57853188878257     
   7.49819903882712        4.81201744699495        1.38357015207286     
  1.430638859764398E-002   2.59186910661598        3.07125668726676     
   5.58609441110457        4.18692958849452        3.65756993242126     
   3.98711793209392        4.22555390584988        1.23954861708849     
   3.27573097728250        2.61598235227960        3.45360290082361     
   1.79591844743966        4.98895007396423        2.97842141572748     
   7.55523919384966        1.01770560365232        5.28743203068411     
   7.46551700146887        6.60941692266927        6.90141509833793     
   5.58981883916032       0.898800934654911        7.60391151055728     
   4.20846423779674       0.415586644156031        5.30803890922246     
   3.89409044813016        6.66701044888204        7.51163615208806     
   1.90389324217135       0.376224249681611        6.80026847508305     
  0.122578919385688        4.30672340998879        5.24837629766900     
  5.071837789873394E-002   2.40791537661070        7.58320786208503     
   5.77832533334864        4.36289636445204        6.89476987483428     
   3.53226189015220        5.11462852835401        5.56091754211951     
   3.50215627833267        2.54606668700311        6.75944100220225     
   1.64678715148941        4.80752065747688        7.39432751516744     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.474866537545     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.299314559700353      -0.212794776568953       0.714320420550768     
  9.353509797156370E-002  0.458810851801762       8.768407631924680E-002
  0.496593857988608      -0.159115111850098       0.431928966667844     
 -0.299517997670435      -0.369519004476708      -0.221345845934616     
 -0.378296754564599      -0.565505996626048      -4.017569746486123E-002
  0.324588574764407       0.376836718020159       0.181871136057360     
 -0.104767633409307       0.346506897452252       5.463195466779676E-002
 -0.397992222084355      -0.477057324369331      -0.426482147011513     
  0.365196814498125       0.458153932039762      -0.641195334102111     
 -0.671433968135311       -1.49157268502270       0.688047128933271     
 -0.280246926522408        1.81476279955274      -0.524020355425384     
  9.774021122170143E-002  0.569737615939560       3.393296923336377E-002
  0.713107081520732       0.117467951021471      -0.776499876158508     
  -1.54022382796350      -0.968024412281767       1.089484131555606E-002
  -1.70298876125925      -0.715901405331136       -1.08078176591256     
  0.251560140730436        1.46141303632052       -1.99986677644199     
  0.103036663380256      -8.374721405039470E-002 -0.414203553468090     
 -0.305850372796005      -0.258384055739991       0.822253672522253     
  0.393367296028038       0.489392600555648       0.149593975492333     
  0.631969757858633      -0.325123453934850       -1.02604273368537     
 -0.619879682657058      -0.364543496588416      -0.225460325188635     
 -1.211418885608266E-002 -0.786326264317725       0.392716191685088     
 -0.622163368001322      -0.185163068198261      -0.451177858905363     
 -3.850777912795012E-002 -0.360128598345992      -0.200705593966535     
  0.358144791300049       0.222947654098813      -0.171363556345342     
 -9.322882080188397E-002 -0.147259425765086       8.065021395133400E-002
  0.342511471989006       0.539459788118530       0.703174544839861     
  0.818051078054789      -6.458388964833169E-002  0.168348043975320     
 -0.361223436839421      -0.601653649793766       0.228065620603628     
  3.525283533794683E-002   1.18786199615927       3.068107111439622E-003
  0.693403250596186      -4.258756752976539E-002  0.351561535815929     
  0.334260707671699       4.889391871962471E-003 -0.282994447985467     
  0.670267013173293       0.316512848265072        1.09749185020659     
 -0.480173360362977      -0.560291519899995       0.292947980224976     
 -3.860540062557365E-002 -8.482723893697870E-002  0.290774250705408     
 -0.390005003999720       0.375888541965121       0.489535850804427     
  0.228404187473208      -0.190252829027099       0.770352259001180     
 -0.210979828462413      -0.403057008058526       -1.76063053677338     
  0.557848184815766       0.664532098831554       0.940665949587957     
   1.35880971842593       4.162551595454328E-002   1.26465370350826     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.9394078115508       -35.3766148781635       -24.7101210269918     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.80817502454279        13.9708476848086        6.37673617214759     
**************************************************
     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
--------------------------------------------------
  2.349604299989799E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98054908558524       8.989044954275140E-002 -6.876444655707857E-002
  3.571905308487760E-002   8.06291280616950      -9.617054806572012E-002
 -2.754220027357860E-002 -3.010393353926504E-002   7.92001103317274     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.94875857949993        6.82854352897302        1.18464854040379     
   2.01642720043204        6.75812436427665        1.30573502773575     
   5.86652652392833        2.78808448634181        1.24822828534753     
   5.61009104383484        6.45502913282980        5.24343334433738     
   1.81439509001744        2.86392505429474        1.43027517520192     
   1.53896735212981        6.41555606048344        5.23464206553829     
   5.65346296324808        2.44165884520009        5.29053313799067     
   1.62473258395356        2.37565371134231        5.34661618044187     
   7.70569378705047       0.555950614633650        3.33450658290938     
   3.79090973663877       0.736043728999623        3.22371312747005     
   7.69554293177795        4.53560791577392        3.33183288004212     
   3.71242159929776        4.57602203097086        3.34396359086928     
   7.70826002837307       0.587888446174253        7.34716491954104     
   3.76063615122649       0.629484533759238        7.19898415122363     
   7.78833318996806        4.65587368065849        7.29255466383673     
   3.73615033776394        4.51331427628998        7.35371096201248     
   7.96699335165712       0.169140942767064        1.32696246913747     
   7.45655778486228        6.50258025388136        3.47487353609442     
   5.67442050650928       0.886396751768701        2.85478414800739     
   3.17787131456644       0.917509705843029        1.32906764824021     
   4.23737101931715        6.71566451694532        2.96416758134587     
   1.75386646599522       0.332060907627169        3.58177500741588     
   7.48082347367558        4.82534143788626        1.38712176561035     
  1.839428391648248E-002   2.60791136932116        3.05977565628157     
   5.56548448021865        4.15522113343804        3.67363419331915     
   4.01351802065001        4.24415126980916        1.25620509334669     
   3.28471994641578        2.61287075265912        3.44713416856344     
   1.80759256501487        4.97273031928050        3.02385650833979     
   7.53721831021724        1.03253641710302        5.25972226137594     
   7.48911054929632        6.63016867390324        6.88468061081472     
   5.60297636324357       0.900240678857100        7.63683867668549     
   4.24729035828711       0.448499384548115        5.31996939281258     
   3.93018673526331        6.64750609941480        7.53396183890660     
   1.94692166266360       0.365096780215246        6.80550237780572     
  8.886048207210574E-002   4.36295669042908        5.25149516145265     
  6.904337942965673E-002   2.42579447987211        7.61542736315737     
   5.79467960938973        4.35504339738899        6.87610081888358     
   3.56979756098256        5.07392882941302        5.54248908038976     
   3.48671741088206        2.52294576324140        6.73902930246997     
   1.67628186669954        4.79347572050214        7.37994305253945     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.568706132646     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.380911771105922      -0.207826698434555       0.777541216998359     
  0.205614977012029       0.329645995731420       0.222465084497994     
  0.693204318776397      -0.180606870517192       0.588242483935804     
 -0.201275608141956      -0.500390500637311      -0.349990942594577     
 -0.368768640593559      -0.471840844313088       2.938853619438608E-003
  0.319914944060654       0.263916311206612       6.360114939662836E-002
 -0.127314858670733       0.573270265023097       0.110485978124544     
 -0.421241389823141      -0.234549932652421      -0.442165252026932     
  0.387680609577485       0.219311331264794      -0.694679599879472     
 -0.962162776262587       -1.58535431763577       0.490814012928860     
 -0.243174405490836        1.36882142344093      -0.783868193102475     
  0.286278974232997       0.592197803695434       0.249984364366860     
  0.602931414598110       0.117868803404011       -1.04532853496850     
 -0.846740584489084      -0.640941125108123       0.521261716838330     
  -1.12298869087823      -0.612065920526362      -0.942746177677101     
  0.121119368430589        1.19146614903999       -2.25483801641170     
  4.202667642853531E-003 -1.774853374610491E-002 -0.152516078920228     
 -0.413331481380262       0.297018829387970       0.747318684747364     
  0.823589596323719       0.525165000368171       0.145891317232143     
  0.552728360327975      -0.300846302429703       -1.13092245278184     
 -0.657154516199444      -0.380648058862180      -0.123271997558853     
  4.754660911792311E-002 -0.584771207868444       0.411742052730216     
 -0.529769369702006      -0.148466194644441      -0.563788869586560     
 -1.194444872173435E-002 -0.275893878928553      -0.112468400967636     
  0.402286314938994       0.426660920077151      -0.396743586799369     
 -0.251050262336698      -0.105694972969899       4.416645334337888E-002
  0.210893696160908       0.277630028807229       0.708740456982620     
  0.785003915343180       4.349131531845842E-002 -6.094289928025171E-002
 -0.102898373398518      -0.625746091803997       0.585979031053010     
 -1.443448031623160E-002   1.06710259464981       0.107081091837459     
  0.407377799896392      -0.117786874565054       0.126851004226334     
  0.174468084138346      -0.381800337767168      -0.143847860856692     
  0.560921583918335       0.448559584025873       0.771405310425072     
 -0.970080310303167      -0.624051359525699       3.532626990031577E-002
  0.176741820638542      -0.475773000774417       0.470649348451553     
 -0.427276248566480       0.183627866736061       0.240090787935725     
  8.649671010616890E-002 -0.133523072112649       0.945145781984736     
 -0.360724229164942      -0.123499075788064       -1.56756951705832     
  0.683831360769248       0.749167297782435        1.12941887266103     
  0.898388401865685       6.599284195709255E-002   1.28689926124242     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.3606237124636       -32.3062049297126       -21.3120223562932     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.184033769984794        12.4699161179673        8.09597673471561     
**************************************************
     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
--------------------------------------------------
  2.349604299989799E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96457247430622       0.103265908462461      -3.412067672468254E-002
  3.522739085412298E-002   8.04603226322778       2.448646488436808E-002
 -2.731997748406406E-002 -2.986104154082654E-002   7.85610884220184     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01591291300008        6.85974923661278        1.43218688160308     
   2.09755402150324        6.83104962563832        1.40975672223857     
   5.70924903953875        2.84460939663323        1.26954869804206     
   5.71818400675705        6.38727279997441        5.44585579373283     
   1.82791248400034        2.79379234376720        1.39863227431867     
   1.57309947868858        6.34833242019040        5.35690764426957     
   5.54513115870491        2.40309436755690        5.17809272412448     
   1.54971650259692        2.28048214119394        5.24762392429161     
   7.81223962175245       0.715937790139523        3.29511725567719     
   3.78027444891703       0.429929827233212        3.31765774913599     
   7.62772479008590        4.77775212776330        3.27715014297199     
   3.81798563577059        4.64798890605813        3.32924948637184     
   7.78200088502309       0.673728118157822        7.21047609636282     
   3.79946473527190       0.565457200717275        7.23998139538709     
   7.73485610680209        4.64285613694656        7.30466618084877     
   3.76839602722565        4.70960789060596        7.22262753578222     
  0.124148306169925       0.244908483787284        1.46664836737814     
   7.27025622987041        6.72411792608876        3.71940201920276     
   5.89005524701324        1.14498052169348        2.97151773724232     
   3.40152201674318       0.886664565237926        1.38019111777672     
   4.13845237106960        6.67466768954283        2.90098345083033     
   1.69165331119153       0.135946872974049        3.67406996836860     
   7.35414995880955        4.92495139610296        1.25936610691104     
  0.201817564325631        2.72392121590951        3.16518508983343     
   5.74513029093213        4.37756066622617        3.50474604470859     
   3.85721213633361        4.36386611478071        1.46041038577479     
   3.45342496489439        2.28771051462218        3.82438551159560     
   1.64250531308602        5.02025559023558        3.08169346209360     
   7.52026163356250        1.11427311955469        5.20706462958566     
   7.45303365998236        6.64929631106968        7.05530344605789     
   5.93217616682304       0.795813417059031        7.57001228072545     
   4.22061800096361       0.152471152417893        5.32116221459292     
   4.15223762738983        6.69923348256148        7.42373269476255     
   1.64626462812700       0.191732996640655        6.85922708772632     
  8.383870765790867E-002   4.15782552116667        5.41263082583264     
  8.203289261959174E-003   2.46799041903505        7.61687432718388     
   5.63278139013353        4.34719652798618        7.00913331163408     
   3.53840171738972        5.03100258666169        5.33467804378555     
   3.60463092467480        2.48871446040126        6.99621664644385     
   1.78594754225103        4.92606653066521        7.73149279480589     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.699977500903     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.106955255291831       0.875606910399766      -0.749225420944890     
 -0.721150002153852      -0.713404422389053      -0.217400662906706     
  0.752681989244901      -0.716798296074208      -0.261415510508334     
 -0.505283628813333       0.233054628979989      -0.216247199009515     
 -3.192277054250441E-002  0.308022662145700       5.129161948820537E-002
 -0.220579968607948       0.252106654515052      -0.213280329223490     
 -0.109176438656934       0.299816752070235       0.396620716214084     
  0.881744388882604       0.606616545916968       0.619677898498850     
 -0.946077827347080      -8.512228867602419E-002 -0.120493585525510     
  0.173698785390326        1.63413027171800       0.995061635100698     
   1.68500268843685      -0.762716992793514       0.637669655565988     
  -1.28744380805865       0.290536864994936       0.947366501448824     
 -0.634973395861049      -0.991481882872520       0.665757269219285     
  9.390282210856292E-002  3.336948834450579E-002 -0.275079906238593     
  0.166680029629777      -0.478618212717429      -0.776795919698553     
 -0.836690035518677       -1.08618933592850        1.13719949595819     
  0.215020694112410      -0.306131289626999      -6.788617296961640E-002
  0.539146533033068      -0.475724625033240      -0.595081981009438     
  4.540395944454230E-002 -0.442153874005006      -4.965155777184500E-002
  0.152947381595420      -5.429258467286957E-002 -0.172104221490624     
 -0.144858978761020       0.294856807272233       0.207762427316500     
 -3.663588025853085E-002 -2.353180166395191E-002  8.147140659651124E-002
 -0.300652107213344      -0.396458582592190       0.363585603023263     
 -9.295385055308623E-002 -0.435341598175234      -0.716770023184760     
 -0.503376987775027      -0.518990174861774       0.363970385617871     
  0.330824781450441      -0.658060852977600      -0.839727070157241     
  0.227363823774654       0.758886456619399      -0.710876919065865     
  0.838079159999001       4.769591536870059E-002  0.160554470083676     
 -0.311345245659698      -0.581820858338818      -0.102438317102949     
  0.347315463456529      -0.349583558139615      -0.373867148517283     
 -0.799381352493269       0.532129980467595       0.177295809489353     
 -9.189227995665715E-002  0.749295446863393      -0.816325716094516     
 -0.338169687151220       0.209256732125884        1.52247827888786     
  0.577592984836073       0.255196730524852       0.232217577477895     
 -0.228872747923315        1.25732305650789       0.773017025505937     
  0.399247363157033        1.38115218665169       0.299200215404298     
  0.516658212239059      -9.677640461878557E-002 -0.246409339348534     
 -1.490168457434391E-002 -0.393330916626716       -1.16921377390571     
 -0.245083172673479      -0.155013809199130      -3.718443422742787E-002
  0.344271461801161      -0.278748340777296      -0.946976094939103     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.7032856704776       -6.94113427856522        1.84107147258559     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.16045265785207       -7.80776482249745        10.1443897800387     
**************************************************
     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
--------------------------------------------------
  2.340046456043767E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96821636963927       0.104928558298828      -2.484882442024463E-002
  3.519363183097382E-002   8.04630751949070       3.459002794459343E-002
 -2.731118102662991E-002 -2.985142691428602E-002   7.85357934059418     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.02369723731497        6.86966392415639        1.46004874845910     
   2.10388893773863        6.82719169545083        1.41943682716950     
   5.70640040113979        2.84440839148495        1.27949077033518     
   5.73248702914984        6.38313429272437        5.46525775861391     
   1.83456219992390        2.79806020123077        1.39682557135414     
   1.57218350073620        6.34756000826103        5.36723327935819     
   5.54077421852705        2.40644838670013        5.17617870641794     
   1.54942449098148        2.27624217614885        5.24622289682365     
   7.82470210692877       0.718294876051896        3.32435445125403     
   3.77400413447466       0.423076265836699        3.34390929479896     
   7.66647914205368        4.78236659267061        3.27961423068509     
   3.81139570419327        4.66414365117068        3.33140664534197     
   7.78293840035784       0.651673271402856        7.19911196944035     
   3.81420510027607       0.577588125273498        7.24760985085023     
   7.75325715042410        4.64495828587698        7.32949336151600     
   3.73612203106809        4.69595084773453        7.24107134599925     
  0.124036163501664       0.266911335480577        1.42264091606433     
   7.28587008597127        6.69909303815019        3.68512801933558     
   5.86363635888813        1.15531626341784        2.98890448304555     
   3.42102320168475       0.888878442779782        1.45048136538411     
   4.14881641270263        6.62480034082730        2.88720699633079     
   1.68470115265467       0.162100371873368        3.65941706571540     
   7.35615471085080        4.92711799403137        1.27874254890548     
  0.238322117071028        2.70995236538358        3.15330325601144     
   5.75669687352461        4.39744577373203        3.50670064896113     
   3.84747660229509        4.33419609145316        1.44440608990407     
   3.47863896741655        2.31148547347297        3.84468559863774     
   1.62001088012094        5.03983003572714        3.08620754903883     
   7.51463906295901        1.15494294976963        5.20505496292265     
   7.44117400556601        6.58609863441637        7.08606363381580     
   5.94267783443220       0.804624551192515        7.55211801081676     
   4.16363087343421       0.163638738346104        5.31721131246761     
   4.12446966054046        6.70323266161789        7.42373884443142     
   1.64506298090869       0.202402256591161        6.89343700217416     
  9.575075024250132E-002   4.15545247361886        5.42629974317060     
  2.260999433396591E-002   2.51612640733240        7.59782529020604     
   5.63543051026311        4.36398954309060        6.96772000216454     
   3.53566680467777        5.04779530996394        5.35223105968147     
   3.60564630215978        2.46281392933388        7.01365869855609     
   1.77977792293851        4.94929704208212        7.69242800995164     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.725339491692     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.114493007917088       0.839917466239775      -0.803019507827039     
 -0.742037066316780      -0.374001687669011      -0.321930711397491     
  0.833440845674917      -0.685921519936765      -0.264042806078679     
 -0.827103895910124       0.165171915959899      -0.304851500285744     
 -0.102310649576507      -2.822937388901121E-002  6.591327049894962E-003
 -1.702083680293368E-002  0.215592672552866      -0.117786130927632     
 -0.215961631796948       0.573104141233977       0.437953193155867     
   1.05526459320158       0.765055577130500       0.722796303411799     
  -1.27550832721192      -2.578109919563043E-002 -0.954091965204915     
  0.324101677798316        1.48237619012099       0.845356171764211     
   1.02243525571853       -1.03532469261898       0.677548597027575     
  -1.00589402448235      -6.032845012827900E-002  0.966314652070175     
 -0.493079748245040      -0.337216789676907       0.942773220796235     
 -6.788562616819749E-002 -0.356407026852910      -0.143948680259237     
 -7.128740140830814E-002 -0.777672686841608       -1.00280353919560     
 -0.212629455244855      -0.833777817509919       0.747759465172317     
  0.195799239442223      -0.384429253117544       0.312728038330759     
  0.456055620490563      -0.129976741085581      -0.195919660202001     
  0.459465438604446      -0.558092959865491      -4.089457734048154E-002
  0.109317475220231      -9.048043196270963E-002 -0.609214010454020     
 -0.360150039034875        1.04712245151912       0.431106198417728     
  3.506481854334593E-002 -0.222615395779863       0.266446583705819     
 -0.281764377814232      -0.458483902970242       0.400134000892777     
 -0.199801063760686      -0.183819808079202      -0.587969150830345     
 -0.224401703790723      -0.578384763320772       0.343629723239843     
  0.223187624411688      -0.543448207845607      -0.754790377206561     
  4.123327100235141E-002  0.679413207632165      -0.724178422407334     
   1.01871943697091       4.913782776678619E-002  0.123612179616181     
 -0.167168177150535       -1.04479340303359       0.193048085276754     
  0.406957785708553       5.283450951043688E-002 -0.531773076675534     
 -0.938903959073814       0.394204592137300       0.135408634955385     
  0.182100459903373       0.401707121412147      -0.891508638205156     
 -0.195421483597972       0.254710616980372        1.59135216274991     
  0.512283647734319       8.646143662314741E-002 -1.054420963446064E-002
 -0.190382698463383        1.37731613104786       0.480438416398195     
  0.339653368233281        1.12303420941082       0.378286392622428     
  0.264651154225071      -0.212433404954139       7.937821739835364E-002
 -9.669129918439262E-002 -0.401766838990967       -1.14744706365822     
 -0.255970445134008       0.187618340949259      -1.249353941765193E-002
  0.347202097586606      -0.328663364236503      -0.679114579085400     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.0927134554594       -6.25078701622429      -0.343227683577471     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.36996278699937       -8.65059761709643        9.46429196722191     
**************************************************
     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
--------------------------------------------------
  2.340046456043767E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97271110423204       0.107746972473745      -1.566232074147202E-002
  3.516400111122776E-002   8.04689953611360       4.390242527927699E-002
 -2.730374505224531E-002 -2.984329931095429E-002   7.85144105830067     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.03287394625239        6.88266243893654        1.48579404346754     
   2.10955296580580        6.82393616116892        1.42843945174178     
   5.70633823777135        2.84393297433160        1.28874328055961     
   5.74648819871251        6.38000484050955        5.48316867192441     
   1.84215600432942        2.80294140429221        1.39456709231206     
   1.57167072727902        6.34734525061852        5.37642342976328     
   5.53735437742314        2.41165938263332        5.17597591259369     
   1.55024052451684        2.27334163534784        5.24663064394781     
   7.83258057375204       0.721804303997346        3.34895065277249     
   3.76928586851805       0.422005366434478        3.37430059749810     
   7.71106222671454        4.78221779826863        3.28405534767943     
   3.80079508653080        4.68122559503205        3.33905439775508     
   7.78241070100235       0.630035197884561        7.18955848473575     
   3.82954041969154       0.589502557824888        7.25227106401351     
   7.77289270207468        4.64342606968729        7.34946726877861     
   3.70419429598860        4.68149436808736        7.26302143829118     
  0.124843487924956       0.283528036401102        1.38128107915302     
   7.30858578751871        6.67258082570493        3.64853226687791     
   5.84186449059610        1.15717854685211        3.00641655239004     
   3.44396532688078       0.889143316308626        1.51095762060512     
   4.15362080134125        6.58824337159595        2.87997286737690     
   1.67855429243805       0.185213450384134        3.64661549393330     
   7.35795633012274        4.92640332694245        1.30552706839813     
  0.270105776793458        2.69801900737365        3.13193416784896     
   5.77076413210930        4.41066018489901        3.51265949501545     
   3.83965272017165        4.29849891726544        1.42013824285256     
   3.50430307403620        2.34583209676676        3.85292834082258     
   1.61368121687606        5.05888624226917        3.09612500036858     
   7.50687538445577        1.18140199171975        5.20880315679484     
   7.43544380240312        6.52854946449410        7.10659194420965     
   5.93791109633275       0.819439340182173        7.53502721980155     
   4.11314652314133       0.177222849771136        5.29927898456364     
   4.09627107645185        6.70982341648974        7.44743806314971     
   1.64980827896672       0.210981801450119        6.92807390954192     
  0.106552354244205        4.17386232549176        5.44590555188728     
  4.204867042697563E-002   2.57493585661824        7.58258017808886     
   5.64140655422297        4.37885292436203        6.92423874339080     
   3.53234330027789        5.06290951279558        5.35364899117041     
   3.60543663459832        2.43985429960800        7.03285848789164     
   1.77880108922438        4.96886896334587        7.64504036877355     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.675690711083     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.615883476976396E-002  0.741726736022487      -0.788605209299805     
 -0.690688742603264      -4.111935843290910E-002 -0.389547613657519     
  0.875217425898352      -0.647692397643608      -0.170412543785067     
  -1.07955764927519       3.698433347972806E-002 -0.450389417561427     
 -9.227275349063410E-002 -0.373382212379752      -1.733460452959536E-002
  0.167691616364668       0.208322202773882      -7.365282248586254E-002
 -0.320868466685568       0.825155399489261       0.430633281245787     
   1.15934019327433       0.888383296842201       0.733951285673321     
  -1.48309565303766      -3.374104603078268E-002  -1.51936763744030     
  0.369646224715675        1.40696248201705       0.518397084535432     
  0.266578481264372       -1.22094903984913       0.695840385848713     
 -0.698201041421879      -0.494939604378082       0.848468267339969     
 -0.374103683077410       0.156367175419097        1.14962364721395     
 -0.227331839049010      -0.798080525484326      -2.563153205940796E-002
 -0.312236210673569      -0.912583003535209       -1.03818831158062     
  0.393083074002793      -0.545569665956528       0.148905361447237     
  0.118911246017089      -0.432510568159128       0.445017307037128     
  0.357975901094728       0.178309453073741       0.184931874078973     
  0.775449546103815      -0.624319112535329      -5.716929423511557E-002
 -1.531952836052815E-003 -9.009417689508262E-002 -0.956472951001730     
 -0.443724106960759        1.54331394281723       0.507254905120249     
  0.141877783648805      -0.334123123993998       0.409596449193969     
 -0.206729035055022      -0.487834888382230       0.206067158266192     
 -0.287163417517387       6.259889504086777E-002 -0.325827609090142     
 -3.142202553159400E-002 -0.630621528472125       0.333716301172804     
  0.136665217591947      -0.343314237736210      -0.517173622943961     
 -0.199235430665164       0.625397217220385      -0.635043208661230     
   1.20405345369358       2.053966810734335E-002  4.410716535432552E-002
  3.525526872300200E-002  -1.31002641554606       0.502729235242845     
  0.408093399611851       0.560919555397577      -0.578817066445119     
 -0.862467338091562       0.253266117723188       8.929313817894269E-002
  0.382298150929079       0.108864540268378      -0.640617683260970     
 -2.520733725079858E-002  0.258898641346069        1.45190435970318     
  0.407021088327500       1.133374329026918E-002 -0.240347003930377     
 -8.078478356461909E-002   1.27716729095221       0.103629558369506     
  0.274972653678765       0.725066733079474       0.432901076854571     
  0.107431700978278      -0.327092471177752       0.401872796463184     
 -0.121806280570665      -0.393888722966946      -0.800733083879162     
 -0.284153735634990       0.558418590203809      -7.623218750111260E-002
  0.180647528708712      -0.373187336803150      -0.338176795646266     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.0523426555301       -1.88917831337671       -1.01780788205044     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.83525615862647       -8.76960709034737        8.71571530655701     
**************************************************
     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
--------------------------------------------------
  2.340046456043767E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99241787534967       0.120958368682927       1.425365168631115E-002
  3.506816485989229E-002   8.04073271696318       6.377363034673708E-002
 -2.727562212003855E-002 -2.981256063090628E-002   7.84335405250047     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.06401280334894        6.92989881574754        1.55109848025585     
   2.12629907593399        6.81251634168170        1.44150478006425     
   5.72069379059551        2.83751039002210        1.31232675739801     
   5.78644870529394        6.36573770798496        5.52496460966084     
   1.86617237360186        2.80345875710268        1.38081359158219     
   1.57134301969875        6.34226106814227        5.39895169470792     
   5.52479080443769        2.44187328254439        5.18095999609960     
   1.56099298355642        2.27656199272750        5.25071205109038     
   7.82691959807573       0.731240371700628        3.38035615884477     
   3.76738827640640       0.454255230494287        3.46838977275770     
   7.85263569016270        4.74297246650615        3.31266320846587     
   3.76180420940887        4.72515557664888        3.38320612446509     
   7.77903346296301       0.576340765454760        7.19382129513119     
   3.87061413448369       0.597476132198746        7.26249940754900     
   7.82426571925631        4.62387984703990        7.38038532644221     
   3.62277497018478        4.63080190649564        7.31453286495522     
  0.122190141146164       0.297204824342501        1.30239013943640     
   7.41344488194233        6.59557845807567        3.57482282892750     
   5.86746233948934        1.10006193278176        3.05620646642140     
   3.51020441663471       0.884047936499058        1.61792962887850     
   4.12993805244182        6.59905350240307        2.90375622803700     
   1.69087873703580       0.218030842526309        3.65563239099803     
   7.35498138878955        4.88238477616058        1.40443483809738     
  0.341376238267575        2.68850114700312        3.06255125774724     
   5.82813600177499        4.41146308225791        3.56706303498081     
   3.83056882117976        4.17868921712373        1.34558928032475     
   3.56123279586913        2.52082572654010        3.82545542370636     
   1.72427630596467        5.09769767656782        3.13501998446016     
   7.50952458207927        1.13079037351677        5.28035487669272     
   7.46096062025420        6.45035838858221        7.11505872846617     
   5.85218238942370       0.889391043918254        7.49233002930843     
   3.99843609578727       0.213900097495418        5.21622028491911     
   4.01146472853113        6.73532549679227        7.63680892240555     
   1.68838060402289       0.247913530944654        7.00627695988775     
  0.142707858230004        4.33985114650019        5.46945833264049     
  0.138104643566705        2.77286939697949        7.55737358934869     
   5.64167548660106        4.39071934834083        6.83023385331372     
   3.52676437835860        5.06987011986569        5.28948038311289     
   3.58191192456289        2.43607688333092        7.08282737917861     
   1.81683491117882        5.00799528560726        7.49651790945992     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.233203684838     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.273065918752821       4.424672021997584E-002 -0.579575914714717     
 -0.423294919182505       0.640623782660925      -0.344580141394785     
  0.700237548064433      -0.354995531600971       6.068177239928101E-002
  -1.13316974177117      -0.482070265184790      -0.826945575242679     
  0.395807357333278       -1.11604223432581      -0.145903136979611     
  0.417006693642013       0.558628135744765      -0.195634603406309     
 -0.247130888723918        1.12718732450010       0.552896215332983     
   1.04686220496026       0.853725380222112       0.697186061145230     
 -0.702796633374718      -0.318185224512164       -1.40219773949710     
 -0.186108188673419        1.38513593186547       -2.24476612703165     
  -1.09621829395505      -0.737208038448579       0.561419217620285     
  0.342657183196962       -1.17748384352493       3.907280634176962E-003
 -1.752999300461903E-002  0.634985209393089        1.17036544841191     
  -1.05927378864007      -0.796044604257589       0.301089619891047     
  -1.01949175495504        1.21196103858278      -0.628366018074517     
   2.15430723367589       9.374474749867562E-002  -1.66431072830015     
 -0.311581224934333      -0.262695388207722       0.367748132029411     
  0.105748391175661       0.652501496336545       0.730872748607314     
  0.617394549566127      -0.453807477938215      -7.106193347994527E-002
 -0.276799045587090       0.168864690754793       -1.18766143663836     
 -8.284236836947302E-003   1.07060421953857       0.451203039186675     
  1.228369584340183E-002 -2.938731479853141E-002  0.301508433140029     
  4.913021552974226E-002 -0.211785908052435      -0.317501584203602     
 -0.632764054198499       0.236133306262053       0.731518639041878     
 -0.430904217249672      -0.569458231324356       0.268775956155658     
  0.156832787291535       0.489763122313346       0.637960755185518     
 -0.514833932077161       4.916762130725050E-002 -0.209070584321712     
  0.815952717312166      -0.388514522162885      -0.229463227884233     
  0.255323339798042      -0.858757310497846       0.512687148072170     
 -2.309617022158233E-003   1.82773229807753      -0.163374473047720     
  0.357408954715803      -7.213952897570763E-002  0.132850766247449     
  0.927772734396991      -0.378288683254752        1.85510220323248     
  0.656820033545847      -9.620847787456976E-002  0.294380925132334     
 -8.746904566389266E-002  9.953251904986117E-002 -0.572496254419578     
  0.162673442974160      -6.537509368893024E-002  -1.33162204756317     
  0.235374116162166       -2.47752286524776       0.338603962973290     
 -0.350124814885532      -0.527681438226157       0.889181742042303     
  1.097048885411041E-002 -7.646203237746940E-002  0.940828046194551     
 -0.293275010457817       0.590718443355862      -0.552071860196658     
 -0.354431891794355      -0.298277586636419       0.879124946655933     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.61269552640663        15.6861956455170        15.1730572458022     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.33570842343775       -7.02843725832425        6.32542963445555     
**************************************************
     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
--------------------------------------------------
  2.340046456043767E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00137686174566       0.124927163164667       2.316227444890882E-002
  3.505268856583345E-002   8.03947926650966       6.665591523924154E-002
 -2.727199756820079E-002 -2.980859895513328E-002   7.84231177954299     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.07555832914986        6.94523245063221        1.56677246465608     
   2.13118651382323        6.81225478463779        1.44041882870396     
   5.72922750447207        2.83431932020671        1.31792439641792     
   5.79735011580285        6.36109650228113        5.53529325946741     
   1.87580642362519        2.80067882394463        1.37629972056381     
   1.57291533019245        6.34355864046506        5.40324953489072     
   5.52171398449793        2.45691035371897        5.18745997688449     
   1.56999476784137        2.28164375941756        5.25455535005364     
   7.81873705008622       0.732829703707157        3.37286065215648     
   3.76964994912069       0.475996271233064        3.48482275992977     
   7.89038724214021        4.72366737338724        3.32522825934049     
   3.75125209688745        4.72947845037637        3.39762842212974     
   7.78175682541705       0.563946105563649        7.20805416202502     
   3.87725295488213       0.592080168941035        7.26771192284933     
   7.83257657837087        4.62266608777496        7.38046543977996     
   3.61440393237902        4.61451026154113        7.31795546356928     
  0.109234334326637       0.293893204629743        1.29886527241719     
   7.45197463666300        6.58387127171089        3.57462624405427     
   5.90318478459609        1.06462040564093        3.06885699947582     
   3.52388038128641       0.889747642185700        1.61570860923254     
   4.11894940985561        6.62919457065047        2.92561849513284     
   1.69426293901471       0.224990822965905        3.67235177893747     
   7.35648551651871        4.86213586466088        1.42502396729035     
  0.345362497283721        2.69594636822760        3.05749726614487     
   5.84526552436208        4.39716101757261        3.59569563848618     
   3.83077027330228        4.15932937454451        1.34220250926041     
   3.56073416848401        2.59376345057741        3.80980511763146     
   1.78979052433021        5.09745777096969        3.14118599502415     
   7.52097547090418        1.08377458981723        5.31763129106491     
   7.47381466698022        6.47785893563102        7.10647653166066     
   5.82956184446895       0.911469489376208        7.47619730731233     
   3.99029396267566       0.208495352398630        5.22212912646499     
   4.00255845858986        6.73927207273713        7.71138907817851     
   1.70235967101939       0.263581493657039        7.01111466518924     
  0.153989016483029        4.40268331063650        5.44455500253527     
  0.175364973986984        2.79003870149664        7.55896650499057     
   5.63616514285124        4.37635190097095        6.82536178145750     
   3.52715749342169        5.06150375184484        5.27832889062706     
   3.56614312066074        2.45585655317243        7.08440266013839     
   1.83048033155139        5.01659678410369        7.46683189397874     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.286053191070     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.395998624591071      -0.208076216068786      -0.473210710125949     
 -0.369749167276393       0.695628606434416      -0.217216908735186     
  0.603943806223191      -0.250304483512376       7.701988139083032E-002
  -1.04576362221322      -0.498490256056817      -0.973521067212669     
  0.515999787901631       -1.19128952407221      -0.132768318989996     
  0.454228028849164       0.864482233488705      -0.314052251053244     
 -0.109941518749848       0.962213547835681       0.599063302891477     
  0.851490330403879       0.653313993998434       0.719442925359787     
 -0.101754996753839      -0.395717994540666      -0.835227990639987     
 -0.335791108140923        1.18676992214688       -2.62162649720133     
  -1.16919274465820      -0.299426819607371       0.484040798242893     
  0.676682415226388       -1.02821458776613      -0.249799163048135     
  9.684097413111104E-002  0.732984079733091       0.973386272387352     
  -1.31451555170207      -0.461949516346649       0.358457006463061     
  -1.07017993438293        1.77229522895711      -0.472622620494315     
   2.38183524518048       0.198841565836062       -1.79961716721357     
 -0.325538738110934      -0.202868337289206       0.389698286873385     
  5.711869699366385E-002  0.524733477109160       0.636532855512462     
  0.221939504457081      -0.206183617977477      -0.119488723713934     
 -0.263724295139151       0.267686647964963      -0.916181660704976     
  0.182109436206653       0.633150885422551       0.418844163940078     
 -0.130672125328024       0.157972091962496       0.119027284547715     
  6.305325675892358E-002 -6.532348718395160E-002 -0.327520390276646     
 -0.652181872731714       0.112244707818025       0.874154919945405     
 -0.884011577304855      -0.457358655417112       0.221914902092023     
  0.251964046911430       0.629723028676762       0.711511267272054     
 -0.408153503284383      -0.383660396515556      -8.581331489939698E-002
  0.530001706450506      -0.473285261394607      -0.287335893953732     
  0.175095079542015      -0.478044688264454       5.636194930176385E-002
 -6.197914285434693E-002   1.38864313539836       0.108679901365143     
  0.656007911532096      -9.154795164199890E-002  0.280855982488378     
  0.954206234198154      -0.262658441034211        1.93747572971241     
  0.830243116896675      -0.179326261584708      -6.858344864965724E-002
 -0.170816965636760       7.315594534392958E-002 -0.481864840654664     
  5.628237023383094E-002 -0.555823634913988       -1.35809895093765     
  0.153409499248889       -2.73976031379483       0.116854077721826     
 -0.364566908164070      -0.468718492751610       0.879949192408879     
  8.798204727359503E-002  3.430397102084970E-002   1.31568634173878     
 -0.247672278469692       0.251114273493107      -0.660536091096401     
 -0.396573032637444      -0.272476344732931        1.11511534615310     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.82339201164588        12.4964380521651        15.9373246858495     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.63222278038014       -5.82501421369016        4.77476418532378     
**************************************************
     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
--------------------------------------------------
  2.340046456043767E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07779154472767       0.223971176037472       1.983354240246730E-002
  3.485977170484806E-002   8.02280242137351       0.101250203228448     
 -2.707448936390236E-002 -2.959272027456739E-002   7.78551649297901     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.11052988994467        7.00539504147486        1.25361628284939     
   2.09194473188977        6.75490611866504        1.42513115837081     
   6.35401389705653        2.95898450436778        1.52999124341773     
   5.62877178453768        6.48482388169788        5.23036430461687     
   2.07495859492841        2.80497815584881        1.44671162051501     
   1.63412088350517        6.45474046396797        5.32006790548694     
   5.66767435951374        2.51388197306619        5.42403487314675     
   1.68057936674710        2.50036952108926        5.24261240192147     
   7.86829195587702       0.735573875542380        3.30436995927267     
   3.80447497056088       0.718042959829328        3.40718745343439     
   8.00033103131262        4.94217545148601        3.37934914692149     
   3.93469060762480        4.54360684065250        3.31836512225347     
   7.88316671619897       0.878330946303260        7.12202011808025     
   3.73441050545103       0.729033717748893        7.27076627357075     
   7.77110126009026        4.88914722196175        7.30320444947534     
   3.84305380341944        4.58581170207903        7.24951148991887     
  0.158551948494732       0.151433378341826        1.28601850027626     
   7.62814638111461        6.79005522577076        3.78308498825188     
   5.95592331865539        1.03160494687112        2.97183981639882     
   3.50713021240695        1.01474968224940        1.29721082581477     
   4.30071839351421        6.66564717205453        3.08146052606014     
   1.86266019333251       0.300902640128756        3.48016431360787     
   7.69275343684058        5.23679616434557        1.40593274533448     
  0.170470743577607        2.73859816748903        2.98373614095026     
   5.72667525031332        4.39927459768777        3.71301161355994     
   4.19592208038113        4.19040082399113        1.31656099384919     
   3.47606710308571        2.55332025754077        3.61782770545073     
   1.98156993679357        4.89062747378531        3.03154186576622     
   7.70029581874861        1.17786372985944        5.08741288846270     
   7.58385176565136        6.73008838521402        6.89451216577727     
   6.01907551850919       0.962221875726970        7.49190259638960     
   4.11669669543256       0.502956624158862        5.37531235334013     
   4.14885392284746        6.91424998087466       0.104408117498824     
   1.73353390664309       0.352971740152983        6.84384437976953     
  0.176622754254167        4.30374422956899        5.29718575592901     
  0.141645629539001        2.67640602693801        7.56492249827209     
   5.75158757440093        4.65850587111091        6.95257890732953     
   3.61198795451779        4.92240493340314        5.35413908995709     
   3.50732481710171        2.54732370338838        6.86242978847194     
   2.01226529631438        4.89670029121356        7.50944082404283     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.727058858422     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.617629781972724       0.592436928841581        1.16783728248833     
  0.524906630936334       0.187613779236482       2.909779180688929E-002
 -0.945536087279766      -0.501446213779010      -0.458271318295012     
  9.512692440013705E-002  0.173147338712741       9.970814918491411E-002
 -0.439554917723008       0.356985984434469      -0.787797278311699     
  0.182251954855822       0.243981677611031       0.398117334446502     
 -0.233853175887987       0.319757829172949      -0.415712232028520     
 -4.302374384076251E-002 -0.354002366270021       0.345288380293772     
  0.884454846573639       0.162312245950335       -1.44501919482063     
  0.807582694279817       -1.56358484504073       -1.36518779894898     
 -0.286227512445473       -1.02007458242019      -0.107341183447662     
  -1.12676596223996        1.39315039656935      -8.627297333793239E-002
  0.991188754045769      -0.986735415427059       0.566967721804929     
  0.588406562969174       -1.06776556910100      -0.381863349924489     
   1.64778876482337      -0.978846857779424       -1.23874975226593     
  0.227559680007481       0.683699503092488       0.106208037604163     
 -0.609242492537610       0.464025047830953       0.656033776702339     
  0.179547042094726      -0.756072496180519      -3.631690804452600E-002
  6.566401472023782E-002  0.317739772524189       0.247767121732089     
 -0.173454947272020      -4.561252935825946E-002   1.20762408280208     
 -0.333896595613454       0.844488284725786       0.485118735916480     
  -1.14733487671175      -0.266008815675046       0.561651147605568     
 -0.247601083826665      -0.440460073597230       0.713206312787644     
 -8.960003302392248E-002  0.202581380535335      -1.060562155918878E-002
   1.22659811345180      -0.642735446321011      -2.243788889981606E-002
  0.159080388698447      -0.161234486706559        1.10651198198248     
  0.323117218133335       0.577468548309143       0.285004175615764     
  0.542643243878199       9.837769979166217E-002  0.222703873407047     
 -0.313914116454476       0.548877325695803        1.75944133185967     
  9.569121387827668E-002  0.201879093587659      -0.177246117047115     
 -0.313093424491557        1.09374681802457      -0.272476160521911     
  0.780907127915051      -0.699339230657248      -0.589225838916903     
 -0.446555508212073      -0.222300783675812       -1.46529555141946     
 -0.525936157416276      -0.195212882765017      -0.357680892424686     
 -0.167732599046818       0.583476616087848      -1.209369491313882E-002
 -0.688922930960619       0.511826299984982      -2.687317580495859E-002
  0.288152500457330      -0.953731933826540      -0.217756593568698     
 -0.298577544034521       0.517574247857454      -0.637340009505491     
  0.187614993079069       0.460511912856297      -8.036995696691417E-002
 -0.764396201127102       0.292645579365594       0.249712406665572     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.14381858839673       0.277325396620788        5.80562274912958     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.07458414672685       -3.99724376828748        3.40909558070074     
**************************************************
     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
--------------------------------------------------
  2.352628260140670E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07611586473501       0.218567144177640       1.285625648637323E-002
  3.485749261666640E-002   8.02023580008268       9.865397107420923E-002
 -2.705293652422970E-002 -2.956916277928767E-002   7.77931877724481     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.10473373853124        7.00331069319896        1.23685330539585     
   2.08662341150545        6.75303512540821        1.41993332126718     
   6.34875194755634        2.96361644004506        1.52627990136287     
   5.62624983391171        6.47616304583695        5.22069570764015     
   2.08923860764479        2.80883996253913        1.44028992243184     
   1.63264534959345        6.45558018274486        5.32027254828076     
   5.66980223565609        2.50374154536533        5.41117905080036     
   1.68882869147421        2.49149620730638        5.23236641339092     
   7.88293502287885       0.712866492268060        3.27942856644169     
   3.79760166053864       0.727155424208177        3.39762351234055     
   8.00678343909513        4.92548572911370        3.34885573764376     
   3.95128974642626        4.55828706849446        3.32233142963361     
   7.88416043627297       0.882559759318546        7.13445250255563     
   3.71946198946688       0.723368552355683        7.26110648827100     
   7.77073444957438        4.86405619597197        7.27952575724593     
   3.84204982162521        4.58287841185105        7.25498342573121     
  0.133671102507754       0.209518519832393        1.28811752749730     
   7.62694271529566        6.77646254751977        3.77144481916779     
   5.95325281794956        1.05182333033569        2.98309007498203     
   3.49906324858438       0.988599171298240        1.32096956313715     
   4.32351891123315        6.63492036555984        3.06181809662860     
   1.86338120427650       0.278227685213722        3.51033449296947     
   7.71713535778808        5.25079424166221        1.40411315638729     
  0.132528130415285        2.69497247879117        2.97579641994622     
   5.72479090742810        4.42461823420721        3.67258562765602     
   4.22561323952623        4.17979095275029        1.29312866697970     
   3.49352205403270        2.53098252509531        3.62209344103733     
   1.97692701665474        4.92445731937038        3.01878405516123     
   7.67418573824502        1.17214751365688        5.03721617121586     
   7.54916804517090        6.76215582568410        6.89449417576045     
   6.01908954671907       0.994224574087956        7.45778493912075     
   4.14593803906732       0.503006894693031        5.39349064353936     
   4.13993998850694        6.93296206068414       0.101136656042025     
   1.73859315322851       0.338783746696473        6.83679182251686     
  0.178304704710929        4.27535822057051        5.28112102735782     
  0.132955619321225        2.65621528340551        7.54677786415239     
   5.77321146876746        4.62774027544772        6.93004250978393     
   3.63568109597812        4.92423063769315        5.32202095265722     
   3.49696333572415        2.54235874393658        6.85179244653753     
   2.04704811475240        4.88130666727298        7.50509440933762     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.610756715338     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.561536899454230       0.639395306316389        1.22257304275442     
  0.447884648983059       0.306002283145976       8.111878146631657E-002
 -0.949802866545197      -0.713024611129237      -0.509248198063519     
  0.215527863642147       0.308475964657422       4.890346230441702E-002
 -0.522901607041946       0.282990746204045      -0.704394674592635     
  0.115281808335562       0.180829515229648       0.263762312340203     
 -0.126973499722224       0.276968729682441      -0.459409429187706     
 -0.206328783841521      -0.420364875828191       0.351126439059880     
  0.432392179873050       0.470839565760268       -1.22137006990861     
   1.11789624046956       -2.01558190643499       -1.21804055764594     
 -0.351230526773566      -0.951629195990900       0.156633197208081     
  -1.46467491556099        1.33125974609115      -0.336540381047216     
  0.799922048451258      -0.987599573238051       0.104302748879360     
  0.745421797378390      -0.827384882891434      -0.169516016650455     
   1.48201225771055      -0.518169341007428       -1.11783111896010     
  0.960686798228151       0.581691147556967      -0.523885850362041     
 -0.278868536666995       7.730878636955739E-002  0.780734359580364     
  0.242535154637443      -0.647635834127469      -8.064559530897908E-002
  9.489486108537283E-003  0.119211045157814       8.205359774558917E-002
 -0.299045129121224       0.155477451743031       0.882167663877370     
 -0.455838758351068        1.03566344051735       0.436933259853578     
  -1.06846207851815      -0.255422580047663       0.417483242252748     
 -0.239909862212905      -0.526804549816513       0.329206663965117     
  0.398263547610890       0.527869662293037      -8.209208981100451E-002
   1.55996286243283      -0.806813799901356       0.119466468908612     
 -8.332416583827175E-002 -0.144102460208343        1.38980882682887     
  0.120677340382725        1.16849306919201       0.197853540996768     
  0.687785219120765      -0.205375713859824       0.240257992299987     
 -3.640228089824195E-002  0.475932842219015        2.15708044241457     
  0.359827702700111      -0.310226113506002      -0.177833923553861     
 -0.315483387921545       0.941933013993866      -3.140220559392164E-002
  0.594060989536758      -0.766019952892924      -0.904970904602798     
 -0.393605208067123      -0.540668098805734       -1.46279849904966     
 -0.686150429107903      -0.182281245864637      -0.315534479451524     
 -0.125476903984258       0.760348699023781       7.851593775884567E-002
 -0.444475984844924       0.689322695081138      -1.465282388919337E-002
 -2.255068447725103E-002 -0.813095936127616      -0.122179905528331     
 -0.438314525675765       0.460260547999853      -0.224758259067747     
  7.800128511849405E-002  0.462006931699823       2.805088046653427E-002
  -1.32252734784195       0.387565808031591       0.323975236830899     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.1188448949887        1.00969890311431        9.50536416795816     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.23829966842846       -3.94639489611761        5.24606443174461     
**************************************************
     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
--------------------------------------------------
  2.352628260140670E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07341719550007       0.213559432607672       5.863684430961892E-003
  3.486069356636734E-002   8.01737472494019       9.410090783829650E-002
 -2.703168446993199E-002 -2.954593404578737E-002   7.77320755508927     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.09804929367425        7.00295073360120        1.22192793107006     
   2.08138338888440        6.75037494765111        1.41286309281609     
   6.34098149896235        2.96692478297961        1.52076110250998     
   5.62393971833035        6.46750623526750        5.20932016995717     
   2.10191563124054        2.81329932423923        1.43304924924574     
   1.63107678149803        6.45756059718772        5.31938768352853     
   5.67058728699801        2.49380633124488        5.39594906534159     
   1.69652368834564        2.48136542432865        5.22234114879954     
   7.89963259695173       0.692942950417723        3.25158931522594     
   3.79592530261128       0.728673273217898        3.38142486340359     
   8.01163602230273        4.90543972305890        3.31890137363110     
   3.96047770137015        4.57664259854991        3.32389641306514     
   7.88577714880667       0.882915036219375        7.14808596718911     
   3.70672218216860       0.712567450951967        7.25025565395413     
   7.77487718740610        4.83848682723213        7.25021736508819     
   3.84458245690971        4.58147361016223        7.25672455283251     
  0.103219455361839       0.269413552431372        1.30181848738775     
   7.62448627058400        6.75462776242824        3.75900016537730     
   5.94176859818638        1.07157701463244        2.99315099730840     
   3.48779714755655       0.965444138309512        1.35935883198754     
   4.33755897205863        6.61976657038306        3.04838350690329     
   1.85228385421014       0.252049508284297        3.54386871809096     
   7.73699211321682        5.25684419730785        1.40625369140745     
  0.101093666203899        2.65481933012641        2.96676511477692     
   5.74624011350919        4.43703403718453        3.63151774526425     
   4.25317136856203        4.16675270176579        1.28622243669782     
   3.51323550626951        2.52896437095449        3.62667061050640     
   1.98010725308587        4.95800677933170        3.00603002831249     
   7.64229795477300        1.17589221555601        5.01973084994761     
   7.51687156267424        6.79045690841377        6.89026400482496     
   6.01449532976061        1.03939745253140        7.42306878394481     
   4.18391705787900       0.491955037319958        5.39794479580691     
   4.09656292645287        6.91407055674354        7.84561442580476     
   1.73303213499919       0.325315675445663        6.82465308990886     
  0.177757398832767        4.26156071083969        5.26783208174736     
  0.117629101813868        2.64641401415810        7.52496395718512     
   5.79431409485717        4.58441501566822        6.90692865727169     
   3.65222109605471        4.92972580697257        5.29103131043261     
   3.48736927015215        2.54738473509382        6.84276818112340     
   2.06289589866604        4.87097357490233        7.50701630202697     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.658962742542     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.502921295707057       0.624815556464959        1.21744379681113     
  0.333970156610781       0.361642910064580       0.138240050673813     
 -0.912398024317082      -0.875623736344293      -0.560965897253158     
  0.413803160352982       0.382198109204957       8.954152889360464E-003
 -0.614734848877911       0.268368554933466      -0.632327885819410     
  1.613088610020029E-002  8.589448657297499E-002  0.134712499672350     
  1.160587155729932E-002  0.278119552722262      -0.548886091895920     
 -0.414131177051617      -0.431074496020841       0.345248214928832     
 -0.138679881572421       0.842279503266658      -0.442048737586750     
   1.29806870454487       -2.09812381201230      -0.949510622728585     
 -0.449390094197093      -0.883726305985592       0.462541507216215     
  -1.29001828119640        1.13699957902171      -0.483977653841036     
  0.450805144222737      -0.876947667147810      -0.349194146055489     
  0.849722657374840      -0.360198432819310      -3.337821821192073E-002
   1.30492701329563      -0.193027100861575      -0.882048859738486     
   1.39820906916769       0.466953709344236      -0.898624831394818     
  2.999188906107856E-002 -0.312976821537935       0.665072892008095     
  0.272007178172857      -0.444262803499906      -0.134616020988316     
  5.254493526403280E-002 -0.116457609916123      -7.670772343869040E-002
 -0.364771532327101       0.204059333118314       0.330061199660431     
 -0.519303946524918        1.14841814060549       0.300510303669833     
 -0.873694289615147      -0.170112100556576       0.260019526230553     
 -0.269861969893949      -0.510929818708990      -5.419008795995890E-002
  0.867308626536947       0.813680861370120      -6.880883651729472E-002
   1.35931280257445      -0.785760476277783       0.198620594284294     
 -0.368362139649259      -7.646641972115937E-003   1.38190810053514     
 -7.593227516317569E-002   1.27275893372172       0.125268569134288     
  0.722976370429101      -0.446859135857411       0.257205019518340     
  0.303449530674720       0.268481102810801        1.93536961073757     
  0.512473210136848      -0.591194635997317      -0.120015749597089     
 -0.254608788168834       0.647333667497275       0.284530536199057     
  0.272569840366905      -0.724480322680075       -1.05275093799569     
 -0.231148439174503      -0.830847614140307       -1.27919693020555     
 -0.683573731626902      -0.131079809096405      -0.184668107471104     
  1.820309210062731E-002  0.792873977485622       2.170081822584848E-002
 -0.134853925615378       0.728714176464795       2.824186881104547E-002
 -0.341735062563691      -0.577508068948845      -2.614170180289346E-003
 -0.513783735489280       0.416178342767614       0.146578593542448     
 -3.057382073595816E-002  0.210635331287671       0.153909639917422     
  -1.52541912446312       0.426916570856741       0.353680152561863     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.0922195922996        2.22816919932687        11.1735495850074     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.60480334714857       -4.45631087867472        6.72730380991652     
**************************************************
     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
--------------------------------------------------
  2.352628260140670E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08440365825443       0.354935199732226       0.102860465205514     
  3.526680810428086E-002   7.98929754374982      -5.884894846429035E-002
 -2.727406970958042E-002 -2.981086382882272E-002   7.84290764269817     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.16167258281582        6.96701662772326        1.50343852988365     
   2.22971266048075        7.00179984326971        1.30866295936048     
   6.15287159320268        2.88197746111575        1.27253581248241     
   5.86940933141075        6.61721815246807        5.37608039818884     
   2.07936475077303        2.97448287202274        1.27133460415242     
   1.75031183555685        6.35752704299168        5.11915932615506     
   5.76027602478667        2.70375960025826        5.20738012315327     
   1.79226629393383        2.34584918824685        5.30194103960162     
   7.97294661706970       0.975712314803059        3.36681207935771     
   3.94644081766388       0.764982659748861        3.38471600062886     
   7.97975070800998        4.84313964421567        3.31805156665652     
   4.04719959809545        4.78704644320278        3.25824767139085     
   7.91070999490247       0.956490594038878        7.24353259452851     
   4.02447053880348       0.752661001639926        7.30194492640679     
   8.00559879331041        5.04306248480800        7.22377141935110     
   3.96780465771626        4.80781743201522        7.16965417572026     
  4.783819076908423E-002  5.348394134409208E-002   1.30831499618228     
   7.53323726688642        6.72459228434103        3.57556686137666     
   6.15290898220599        1.05653888474456        3.02512815237400     
   3.59636457718256        1.17450709659794        1.32328650643387     
   4.17986531116385        6.85968763404532        2.85697929490463     
   1.75487912472703       0.379560894985655        3.58785216114341     
   7.42443605591391        4.95461486470771        1.20910682688149     
  0.387528977865365        2.67678499556721        2.92673176270871     
   5.93368443872011        4.39068521985092        3.44729777321353     
   4.26734705222851        4.50047381930970        1.32390224297647     
   3.78659198180526        2.72050945532329        3.64915196835513     
   2.06731897749175        5.08379276408662        2.87346766217507     
   7.71965552613379        1.40320669761556        5.23337179814743     
   7.78225150916587        6.87856346896093        6.71481597673438     
   6.08817920509690        1.16516990086251        7.42040199011998     
   4.30190701593925       0.356203299800084        5.29398494625093     
   4.43443084875768        6.82863828314297        7.72089165469201     
   1.71241669057321       0.210244525117538        6.83774795877381     
  0.412743540531115        4.23134294234349        5.20033839721710     
  0.252572978930989        2.55740270667599        7.42563247633121     
   5.98656592728302        4.55306217893975        6.93962116165534     
   3.79516795329926        5.25644585284372        5.24105467236051     
   3.65721803129111        2.64205075403586        7.00711802576280     
   1.98676566864236        5.06512643510091        7.46188156547379     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.912841834353     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.166791555447756      -0.225836067882967      -0.367867151960127     
 -3.626950749737842E-002 -0.787238397942132      -0.503555068037471     
 -0.151412878530234        1.07702984278701       0.178318384925866     
  0.101859693864752       5.129488467986793E-002 -0.503142149922459     
  0.245069604231527       0.758317681595119      -9.428680228168965E-002
 -0.438203660972532        1.05497521431228       0.130937205223724     
 -7.069905729615776E-002 -5.026996732570986E-002  0.439166470813746     
 -9.607753837817304E-002 -0.412618994359032      -0.130564373202677     
  0.625269464612311      -0.653751955874216      -0.477180915354344     
  2.653422173437172E-002  9.588648592968313E-002 -0.646978231599167     
  0.141481256879979       0.504729566452780      -0.229469498203038     
 -0.837884260929110      -8.234203435111265E-002 -0.789492976746551     
   1.84143383350829       -1.04053452223550      -0.260767875353851     
 -0.341416501583991      -0.334732430448430      -0.360026485799277     
  0.238204549919475       -2.03729907307120      -0.149675585571735     
  0.203761188576113      -0.185704536189250        1.00984377260546     
  0.288891957204641       0.616142028401252       3.768725470578218E-002
  0.523292831919030      -0.496414418032934       0.463339068916596     
  -1.40990055412934       0.850465923168304       1.189914358467015E-002
  0.206062882447339      -0.602451161236800       0.549510762544167     
  0.325922242850632       0.553330696694138       0.669548648744706     
  0.699051233463166      -0.272924525178714       4.254105106555263E-002
   1.04620869893014       0.690878983965340        1.01828158333621     
 -0.383840599580110      -5.637428343798455E-002 -0.187060506569590     
  3.751935783327993E-002  0.314512252170711       0.799195178844267     
 -0.134483031176940      -0.706781669112237       2.146104143409149E-002
 -0.486563551135571      -0.686757771854624       0.440871524002562     
 -4.277216748900098E-002 -0.371732542395120       0.252792353265438     
 -0.133345990995626      -4.839412934637007E-002  0.186755034880385     
 -0.521140857294392      -0.150889924421915       0.562597501373079     
 -0.860493724522392       7.452554687711310E-002  0.200007059188831     
 -0.290100253352842        1.01375144563628       0.409486133688511     
 -0.721762026498863       0.962086363146212       -1.05277230766488     
  0.564096393237766       0.618826036862783       0.196944890428188     
 -0.417136609408348       0.609584086978511      -1.817961302972361E-002
  0.169120128782001       0.585964983220920       0.306437402621278     
 -0.948482404648949      -0.231139507697594       -1.08042496651095     
  0.404160673033359      -0.704058975661833      -0.308679941206647     
  1.635246149448875E-002 -1.177961617332423E-002 -0.800786934420747     
  0.391438692004778      -0.260067167381340       7.708665121370113E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.33565184823021       0.130006931745434       -10.6115403062835     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.5019225420675        5.98911263246497       -3.42063384275249     
**************************************************
     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
--------------------------------------------------
  2.352628260140670E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07868743728760       0.353940569379761       0.103771867057996     
  3.526958865105307E-002   7.98640643066079      -6.331862978221552E-002
 -2.724465627550099E-002 -2.977871461576372E-002   7.83444954130764     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.16837626001935        6.95754254940694        1.50368416540116     
   2.24538786011813        6.99491974663455        1.29556495909813     
   6.15968085643414        2.87412780707380        1.26647677942074     
   5.85049055673867        6.61712379143528        5.37910191594460     
   2.06735466671280        2.97282294323029        1.26486566718623     
   1.75208847924858        6.36030587908115        5.09912474415342     
   5.75927091334677        2.70202288948845        5.20317418048444     
   1.78817879002845        2.35506021238754        5.29336504158483     
   7.97466305426854       0.956309798354138        3.36845497318426     
   3.95891417441658       0.772764304987317        3.37647285126168     
   7.98120248543741        4.84045230226829        3.31061848747452     
   4.05465203580923        4.77599184422483        3.25889467080595     
   7.92824112811910       0.940445701594197        7.23794335077571     
   4.00560027530928       0.731326826924787        7.29611065153684     
   8.01343220997186        5.02752074548211        7.20171803874618     
   3.95542090933268        4.82189365349779        7.16661521547993     
  6.857362091472338E-002  4.840611462309168E-002   1.29721416613593     
   7.50414040825675        6.73752371165622        3.53232815543453     
   6.13880642204946        1.08563067183652        3.00616159188436     
   3.57459644125160        1.16997543214071        1.35203738097857     
   4.19111582635115        6.82236182493370        2.84877723881370     
   1.76327475808003       0.390648894380878        3.59923879801184     
   7.40273690238507        4.95493036456812        1.19448159022559     
  0.356170348034948        2.68157787069698        2.95160710015412     
   5.96732655085988        4.40884296644229        3.41357894707678     
   4.24360492374165        4.49903677091975        1.29995160473474     
   3.77820634470920        2.73621958451046        3.66900145983527     
   2.03740632924579        5.09211988059598        2.87152647224286     
   7.71646197384995        1.40589950596251        5.18604686740928     
   7.80992469545670        6.87005190216968        6.70669060000629     
   6.05648169527818        1.16750081557399        7.42304145194322     
   4.27142739848321       0.357637896160079        5.35078183044596     
   4.41015147486990        6.85156149486678        7.71590756271877     
   1.67368900183641       0.220274576305177        6.82450615210104     
  0.413778884621887        4.23207607237072        5.17762153067584     
  0.259029987388908        2.54962880871117        7.40306513940909     
   6.01611623319256        4.52484701190425        6.94021152798645     
   3.81490914374480        5.25823415301889        5.19943042638621     
   3.62036533860507        2.66742820476409        6.97505083659329     
   2.00174951704584        5.09891030291248        7.44534447731457     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.840082700626     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.106829724104489      -0.127892332428038      -0.438315840976061     
 -0.148099745408218      -0.765563732736795      -0.272030047706281     
 -0.233875329385091        1.08157424318160       0.140560392461840     
  0.355322853285439       0.118278301360283      -0.574752251210695     
  0.318331381202744       0.705138168405708      -1.563262796159372E-002
 -0.353774687338675        1.03801236060160       7.147041702998252E-002
 -5.355360546095545E-002 -8.766713380988934E-004  0.454657310271557     
  3.906759620240487E-002 -0.514182673857129      -0.201616429618006     
  0.429524904314640      -0.533958428398766      -0.798290448992137     
 -6.401714206479493E-002 -8.624183283556619E-002 -0.418003619225549     
  2.192030487802636E-002  0.725151308956870      -0.319950674414760     
 -0.781877423181188       2.505320737214163E-003  -1.05653559955063     
  0.788528935756799      -0.821815224514848      -0.234682277450560     
 -0.326514917181634       0.458640415031099      -0.201375045526950     
  8.120903975117198E-002  -1.88115411030026      -4.366198544854991E-002
  0.402568780377622      -0.442243059637203       0.789310922725049     
  0.215269731478819       0.681575684184836       0.170405906024055     
  0.616920597099114      -0.516092358590082       0.797649125219392     
  -1.24881603261338       0.642023734563887       0.123819742860061     
  0.210167251505561      -0.526864321696160       8.193816426865330E-002
  0.291707309957911       0.816095896263230       0.779967570986284     
  0.679301489993002      -0.364885130713083      -2.041151632644822E-002
   1.36916521823008       0.608673658201423       0.843368830076340     
 -0.108615540725010      -0.184586241253609      -0.505698581652151     
 -0.360934503139281       0.186258166296022       0.946003397081113     
 -0.120385590912320      -0.745350852030725       0.323759672724244     
 -0.369245753125039      -0.599669056999877       0.283985853577197     
 -4.442846272805075E-003 -0.471193318649224       0.220659009822695     
 -0.270372496344104      -0.125021338647669       0.771278118644859     
 -0.808083372594622      -0.188793651312557       0.416583677962419     
 -0.153520114816488      -4.733058222338860E-002  5.180132006422840E-002
 -0.192364912705526       0.842742602544376      -0.140561780128962     
 -0.607879435190773       0.578094506659748       -1.07175710691296     
   1.10152147162316       0.521124854949564       0.165160645724760     
 -0.417944259238818       0.746478286765858       0.243336803104505     
  0.202220322584533       0.639816204812275       0.362059846869021     
  -1.22022199479594      -1.872154226349872E-003  -1.24122446746239     
  0.341049027611805      -0.675307350263707       7.914997953409182E-002
  8.516660676140575E-002 -0.370302902597004      -0.544031093970512     
  0.158261236142982      -0.400692966092379       1.767040000016433E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.48687038257377        3.46934212663551       -5.69714437189139     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.2295416047026        7.57954815418771       -1.90996937214632     
**************************************************
     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
--------------------------------------------------
  2.352628260140670E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07246706912659       0.350896680836564       0.104320524500241     
  3.527592764103802E-002   7.98503227166643      -6.689283817870081E-002
 -2.721779506441417E-002 -2.974935501104489E-002   7.82672535493020     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17378215935247        6.94697212044555        1.50317415139254     
   2.26022511063492        6.98721711835950        1.28349054743805     
   6.16678869487677        2.86675641884414        1.25999481327720     
   5.83182178099706        6.61686564545626        5.38288574326142     
   2.05647044187732        2.97261770797995        1.25818881338409     
   1.75349930102986        6.36538310542594        5.08008070079571     
   5.75796310671477        2.69845692184768        5.20107215235897     
   1.78405020723083        2.36394270927448        5.28485737128247     
   7.97861838838395       0.931754620927276        3.36636613580416     
   3.97018421247184       0.778366742358861        3.36682702837861     
   7.98160937953395        4.83798572088060        3.30116742840332     
   4.05745195347248        4.76655706335772        3.25666419515820     
   7.94930681621402       0.917644219612443        7.22934271068866     
   3.98527316745672       0.710536354359962        7.29077900759091     
   8.02168101865004        5.00503410483687        7.18245964533543     
   3.94603429656534        4.83254054430080        7.17017141769634     
  9.135840831650532E-002  5.088136409028719E-002   1.28894143131329     
   7.48322451379541        6.74419153086095        3.50081826264001     
   6.10764683037794        1.12364237024166        2.98898642771046     
   3.55790201929209        1.15762125947623        1.38679538171798     
   4.20675176638584        6.79576236158192        2.85193464175576     
   1.78178686626209       0.397033860133761        3.61099117106643     
   7.39772410812958        4.96321518236193        1.19652489368525     
  0.320027034130896        2.68087062357275        2.96803758889275     
   5.99878296571102        4.42445103421900        3.39535880372650     
   4.21775227620963        4.48297599852942        1.27766676018920     
   3.76648293907754        2.74337187172364        3.69587584326132     
   2.00355601942339        5.09652018593914        2.87132832504613     
   7.71281418892476        1.40284623250815        5.15191384114828     
   7.82572983055873        6.86422549158691        6.70493398094978     
   6.02740937070326        1.16682050694958        7.42900139335694     
   4.23756579869728       0.369681467292070        5.40448189362642     
   4.38183534595316        6.88316800757370        7.69483122615925     
   1.64986236003294       0.237354305364323        6.81142324430567     
  0.410186518121179        4.24503031237515        5.16001189714398     
  0.270042787933848        2.54517840466435        7.38567519570916     
   6.02989562191596        4.49695341193583        6.92073790406704     
   3.83630799907361        5.24986142353533        5.16193173242931     
   3.58662439702690        2.68398961572971        6.93619111647444     
   2.01786889496812        5.12623087687924        7.43037131900773     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.766601775365     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.899119105769615E-002  2.220281008368912E-002 -0.537643875879669     
 -0.269686914407107      -0.733918749535006      -3.759394286511528E-002
 -0.249212542466142        1.06681191073185       0.125448706913846     
  0.508443406888165       0.190249593017737      -0.645562561102039     
  0.396003486780299       0.575762197534478       5.549288884367497E-002
 -0.233230421187061       0.973211336296479       7.457899910394677E-002
 -0.102671520122503       4.545216428739639E-002  0.449423902892689     
  0.161930844854033      -0.553613268357379      -0.286043177743761     
  0.129671812226886      -0.308446171671310       -1.00387498266770     
 -0.130890463436147      -0.137685050520302      -0.165395344705849     
 -8.402918487849079E-002  0.822559135413360      -0.364882960266335     
 -0.632076497004127      -9.319844312202313E-003  -1.15519601744607     
 -0.321108056601828      -0.511153022259959      -0.133700034901731     
 -0.340005375092035        1.32967430712632      -1.536903996877272E-003
 -8.566155348703225E-002  -1.58428286094750       4.462730714726679E-002
  0.532418012229952      -0.683378625706319       0.422712300357639     
  0.127113935224193       0.676564814270852       0.316141372655719     
  0.666051277349612      -0.408209739081205        1.02477806792743     
 -0.779440422382188       0.297656893486341       0.251746535431735     
  0.141568882069672      -0.389516058444650      -0.428236638596517     
  0.228448043638286       0.907486629522526       0.762907734411795     
  0.493208311798569      -0.442196375558975      -9.709774767653458E-002
   1.51827083649470       0.450803017927542       0.571041905675357     
  0.149409723695825      -0.248001177286554      -0.734943888787445     
 -0.722524982684607       0.111603520760586       0.975249352337244     
 -6.837253697117868E-002 -0.668633034901300       0.581515369598514     
 -0.285549813106690      -0.481311838317311       8.387280429705916E-002
  3.810367105903380E-002 -0.510570017316907       0.151542261655132     
 -0.335064018051603      -0.230132148844135        1.13340146768459     
 -0.958533008334710      -0.279888219653487       0.316649020551349     
  0.395103088149221      -0.144400679512327      -5.277360230106498E-002
 -2.883545214645888E-002  0.539000854110794      -0.761319646914217     
 -0.384368108422366      -5.782552741300243E-002 -0.866899742876181     
   1.69188324623991       0.328672838900614       0.115405967760266     
 -0.366650214505493       0.751691281536092       0.379809841624810     
  0.175911272172357       0.689218142826478       0.395679293990865     
  -1.34696102808912       0.219334195666887       -1.13462995734027     
  0.175196866415562      -0.555795058224464       0.462824178824898     
  0.119304528537566      -0.566581157183714      -0.224756273362357     
  1.438428410942410E-002 -0.492210135366555      -5.356651647298235E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.34735500070659        7.95982812603594       0.482199009860043     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.9208932664706        8.63867652112491       -1.41261622917983     
**************************************************
     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
--------------------------------------------------
  2.390373904216241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97985810041276       8.388053318379279E-002  1.856337753865720E-002
  3.548058555057351E-002   8.15073764545525       8.410524617667875E-002
 -2.733745227340812E-002 -2.988014168040679E-002   7.86113387722271     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.07880127975678        7.09025401444517        1.34177048190860     
   2.09537699149586        6.77622358724963        1.25358536579904     
   6.08386791737733        2.89872836522769        1.39836401553513     
   5.74891200545658        6.41201441003763        5.19287257769272     
   2.18454059561673        2.77862679348577        1.34418338289739     
   1.59440425604678        6.64726318497557        5.34959409963281     
   5.69002212908399        2.50214972571466        5.26387003808192     
   1.88529837363914        2.36514799982228        5.23113409611205     
   7.88428365834672       0.617267961825762        3.27619490242018     
   3.78639534505654       0.520459660943368        3.35594758055784     
   7.94196866794552        4.75198812373239        3.29196746252934     
   3.87353357626115        4.74772998652003        3.32331015170257     
   7.88412325468706       0.757146717749448        7.21623607238015     
   3.83333096954798       0.694123713823663        7.18111192185789     
   7.94561868062044        4.72637162756151        7.26794110203171     
   3.92052128837756        4.67174509188882        7.14775135928590     
  0.242715102321409       0.237885806141331        1.21796940109235     
   7.61651097176848        6.68870894606055        3.70309819415374     
   5.90071048127249       0.875575153111881        2.95117004365259     
   3.54016109219239       0.899895432682074        1.33805491955263     
   4.25077923218991        6.68631345311793        2.98226857493277     
   1.81255154922775       0.264689027218032        3.58347558485722     
   7.72785158073022        5.27784250697772        1.39180708495382     
  0.131810422723074        2.73964087923202        2.83045884626668     
   5.88626200030729        4.46296358751433        3.59433008458121     
   4.05059020685527        4.16329143019204        1.50033970859230     
   3.67883710126165        2.75286071645907        3.87328416510896     
   1.92674629226710        5.11272918556396        3.06454967610508     
   7.67226419615973        1.02141130397244        5.30596551482065     
   7.65733432370010        6.57395665055280        6.82164505084525     
   5.84603377355746       0.991837705384308        7.32964183005123     
   4.22887596682669       0.353246147200941        5.23483269603064     
   4.22100936625213        6.86818145673805        7.52124117209330     
   1.95759450901394       0.296815079291945        6.84573576405071     
  0.320093884219270        4.25383258869098        5.34014457531378     
  0.152350963402750        2.82298884292345        7.63868778073987     
   5.72316066010803        4.44708752820737        6.77894488907784     
   3.68784767435027        5.25877873869326        5.18418252345615     
   3.60990453870659        2.61215959896070        7.03056880714822     
   2.03292617669831        4.99533445116403        7.62681725378099     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.775341580062     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.202674766567170      -5.758827728593508E-002 -0.221921256030846     
  0.161986653365030       0.442554455866756       0.683562776281533     
  0.447236219183765      -0.566681060189752      -9.796312230983077E-002
  0.235780016377309        1.15747632653844       0.716340827538373     
  -1.50569624597112       0.205532685227497      -0.168706776858874     
  0.457914854314974      -0.805871097086890      -0.574694732780322     
  0.725130963369442      -0.247576376665668      -7.560775301801076E-002
  -1.41029520662405       0.460964276071672       0.492404457367093     
 -0.442380023015390       0.398279654323001      -1.100059198496869E-002
   1.01203608749435       0.134678119573890      -0.868150953322502     
  6.799107020752333E-003  0.159933370699671       0.378452364181312     
  6.781808388051599E-002  0.181100906715428       0.550640970896355     
 -0.156612212782282      -0.123283976454258      -0.218717524080018     
   1.28804309495076       -1.61886086941637       0.330711225879932     
 -0.162279230809014       0.294204492991383      -0.148557397807379     
  -1.07184154306281       0.744881289585710       0.566276450471805     
 -0.601548020468142      -0.118958217978648       0.162004585244960     
  0.170950060208094      -0.228081446120481      -0.110650738743692     
  0.230180314795673       0.302297540670411      -0.259787106740570     
  7.634913716990614E-002 -0.239336289340803       8.618673782851205E-002
 -8.752595131369621E-002 -0.344683326133192      -0.444200005722791     
  0.403102233701832       0.535105406529713       9.436377555225367E-002
 -0.828173202375043      -0.383155886242219      -0.617188916855434     
  0.241329551441982       0.277836082772212       0.376958082381240     
 -0.250325594075335      -0.411338188178324      -0.166251781960132     
  0.770752686787063       0.549533643751222      -0.241095085884502     
 -0.237717381710870       0.129369819077667      -0.944322754166194     
  0.655557792195573      -0.565984087128024      -5.478119396335478E-002
  0.288343234696364       0.323034537055268      -0.568448047671151     
 -0.103147132604539       0.477244178613275       0.388489460806998     
  0.589136292761464       0.200686438559170        1.23302618163012     
 -0.118953260759661       0.371069033139127       2.070202114144949E-002
  4.950477697480748E-002 -0.339883242785624       0.618201876107621     
  -1.11799789239376       0.513714547032028       0.156254575660180     
  0.130292275870793       0.113230539246345      -0.693517029009152     
  8.196133846488314E-002 -0.868177025316840       0.358481422542272     
  0.941338947964978      -0.398647709004080       0.586775780875065     
 -0.710453423989393      -0.492805672189667       7.757793669850689E-003
 -0.347266816075980       0.191219499031822      -0.644811920341843     
  0.324222782345858      -0.362989951465651      -0.682037585855433     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.6178569469346       -34.8559265746281       -14.5181922265607     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.94291683423838       -5.13313546360237      -0.317149614271295     
**************************************************
     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
--------------------------------------------------
  2.390373904216241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97578072084122       8.124007434946751E-002  1.254483196027825E-002
  3.544744065805042E-002   8.14570891302319       8.730530650000143E-002
 -2.731285233068803E-002 -2.985325366734453E-002   7.85405993919937     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.06584967258564        7.09800820597165        1.32572498597480     
   2.08482075677325        6.77833183626032        1.25788474866923     
   6.06762864071897        2.89490288392155        1.39357064260977     
   5.75392467504566        6.39853283209944        5.18270754427797     
   2.18638643384947        2.76807838507841        1.34301841864236     
   1.59106142333737        6.64062842352355        5.35936737541816     
   5.67669803614002        2.49566513730235        5.25390347450619     
   1.89024892023485        2.36086946691798        5.23514897392253     
   7.89298168585400       0.623396034156716        3.28125893737128     
   3.77432526629200       0.508707460648289        3.35718696388190     
   7.94418681262024        4.73461345921300        3.26335049396293     
   3.86362138419478        4.74019933099887        3.32108027956871     
   7.87412241774205       0.751562800923305        7.19523907207682     
   3.83433391928087       0.696839878223319        7.18398498969876     
   7.94872326014552        4.71533018704721        7.25633483566526     
   3.90666476977733        4.67423399165299        7.13396508810016     
  0.200919975720530       0.268247584146482        1.19604656855592     
   7.63193098118500        6.65116943757647        3.68549764329130     
   5.88264235705322       0.873896086488114        2.94488980345792     
   3.58614397285210       0.925792344481938        1.34276361747495     
   4.26208872940014        6.69249834252890        2.96073083009687     
   1.85147458777079       0.280294646396200        3.56252666422362     
   7.72697178061391        5.28830887224153        1.38488367513756     
  0.149755248349588        2.74858096907833        2.82340118259918     
   5.88093612994040        4.49400910223729        3.58101445564351     
   4.05990393555166        4.16879488357481        1.49541621084954     
   3.64030136934594        2.75315376961907        3.88425039014264     
   1.97839832818068        5.13882157283644        3.03953540018318     
   7.68938197564292        1.02379744761431        5.29121702951068     
   7.65365194826916        6.55059281984251        6.78233073919803     
   5.82133226110202        1.00682438322451        7.37509210597069     
   4.24789249299868       0.362760815581112        5.22962666942282     
   4.20826305565965        6.84925163186129        7.50401657692668     
   1.90744206972753       0.314289089314064        6.85169090262495     
  0.294586112215470        4.26147073978396        5.28390550352000     
  0.167771935463495        2.77921622194975        7.64692647208749     
   5.73110682361360        4.44629907854319        6.77291649326270     
   3.67423460740446        5.25272185123686        5.17126158271016     
   3.59806207645307        2.62670885961824        6.99347670191932     
   2.01305862597204        4.98818349490274        7.58431403807790     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.906463734093     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.189965200869058      -8.073379469754285E-002 -3.951266097967630E-002
  0.104742157025105       0.380970432879303       0.582653296311658     
  0.546640873948884      -0.661197973548231      -0.129221139601458     
  0.257518033370364        1.09022930676098       0.510323273964397     
  -1.48723617593859       0.232830962366769      -0.148509946523941     
  0.479808798187511      -0.817136503646109      -0.768962995712000     
  0.780962707598683      -0.139672087073099      -6.950935244913047E-002
  -1.72571912299052       0.584430650721007       0.557656015374130     
 -0.635045152820338       0.300924841172607      -0.268330936464081     
   1.48306868904917       0.235025784195693      -0.941054824319330     
  8.674941431559212E-002  0.410045551999343       0.648184951067540     
  0.347919909667588       0.403527851876816       0.426895673387560     
 -0.217583256597283       4.409213539666571E-002 -0.116789246773920     
  0.958173219009552       -1.52070270676078       0.199564534442408     
 -0.282877952293922      -0.123437709730432      -0.267036817449525     
 -0.756045945137847       0.702009095088437       0.542947339175034     
 -0.319232371574433      -0.383966357203518       0.320935540632272     
  0.200236550945847       0.140909128999027      -4.368232768865760E-002
  0.167808384916008       0.341719407531697      -7.212514270405808E-002
 -0.150229425849684      -0.317310054788189       0.218362059357105     
 -0.193654393297342      -0.443312481290301      -0.332135891557085     
  0.170911977371554       0.377024003668296       0.150159389750768     
 -0.686561830952366      -0.470636206016559      -0.715342086235299     
  0.185411603898256       0.177399042940184       0.302183657580072     
 -0.529860875948041      -0.729450910505615      -0.144549380013331     
  0.598319768587653       0.460538950099106      -0.269783831007277     
  0.160768005266591       0.265271242275355       -1.17338608353863     
  0.251371373037050      -0.636851824903743      -6.250259815325417E-002
  4.431963324400405E-002  0.264130491250830      -0.379285636204743     
 -0.139096742778228       0.591488513429292       0.574894276094818     
  0.963834551801613       0.156860260037368       0.829228909701476     
 -0.234526473619668       0.315341065046169      -0.132337795081566     
 -5.547551176167748E-002 -0.234678345713598       0.624712887356338     
 -0.639441897204775       0.366640999696626       0.168426787129978     
  0.246923101467980      -4.148559380995528E-002 -0.358092836834888     
 -5.533302517865736E-003 -0.149865350322252       9.610377631890221E-002
  0.706632965101238      -0.453629688321478       0.598374061086873     
 -0.607025504815451      -0.432193489790865       2.328529891273826E-002
 -0.237186253431773       4.416614467099923E-002 -0.441299863343467     
  0.370247701587431      -0.216870849477573      -0.490597807807238     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.56259865884534       -35.8172268802313       -11.1144091614675     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.97535212185785       -3.65389240597639      -0.619767401240432     
**************************************************
     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
--------------------------------------------------
  2.390373904216241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97039084838657       7.868057046494861E-002  7.438823738803252E-003
  3.540894114749765E-002   8.13981414169492       9.095432345650703E-002
 -2.728910951652580E-002 -2.982730250539650E-002   7.84723247631465     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.05111435223896        7.10483206758781        1.31045222879946     
   2.07523010267864        6.78033694581477        1.26438391430711     
   6.05114296812555        2.88890388334946        1.38936539909986     
   5.75831154272535        6.38631590851476        5.17416351877104     
   2.18556975435069        2.75726036557903        1.34244780955377     
   1.58834549033389        6.63304783284954        5.36781919802297     
   5.66284133794081        2.48868008030234        5.24461829037281     
   1.89134709386311        2.35580990694760        5.24077244890945     
   7.89643230473543       0.632238137182682        3.28546517519923     
   3.76959667900253       0.497526214249481        3.35377292430282     
   7.94777610298954        4.71919248152733        3.23957925511276     
   3.85433421065645        4.73263512870725        3.32186293762921     
   7.86108782724326       0.745939343895557        7.17417891976879     
   3.83710554871370       0.694162060875792        7.18601640109714     
   7.94832404309959        4.70546671062146        7.24508439466336     
   3.88830722256523        4.67912047776389        7.12543816705195     
  0.154073414234486       0.294483915974878        1.18376111961212     
   7.65047564381821        6.61235896852857        3.66941494940385     
   5.87145296713907       0.877783915892185        2.94021960865925     
   3.62877797013707       0.943893886861761        1.35390116472963     
   4.26961893123596        6.69668564934291        2.93480220130052     
   1.88540428880621       0.303204136938214        3.54294421390596     
   7.71843162091300        5.29011920023810        1.36391552798938     
  0.171712747954408        2.75839379419997        2.82329520293655     
   5.87097950872904        4.51283182180065        3.56223755454240     
   4.07619653815014        4.18209247572086        1.48451660813504     
   3.60380331543154        2.75186897097015        3.88175455148235     
   2.02968140162242        5.15490818338182        3.01698868847185     
   7.70987082945580        1.02862099643569        5.27068517748096     
   7.64684041851563        6.53491431646092        6.75395902851436     
   5.80752817838355        1.01993551701776        7.43295973709532     
   4.26131269528624       0.374948326704199        5.22021038821525     
   4.19309525641800        6.82586439811317        7.49667092403325     
   1.84809576288130       0.336315725676474        6.85926853711380     
  0.273864569403365        4.26684397323896        5.22451946802707     
  0.183672952873245        2.73132863635294        7.65800698158190     
   5.74877395447437        4.44192362673987        6.77462923194646     
   3.64898556929711        5.23956336651894        5.16154856697290     
   3.58222703862732        2.63842843061131        6.94952342428085     
   1.99642454506244        4.98112946554867        7.53426752781438     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.936244435266     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.142591770539845      -0.154366741814566       0.121957516525073     
  3.905476351388543E-002  0.326887684248136       0.495710278805219     
  0.652695264410142      -0.689747733865182      -0.138817779920434     
  0.249017837780076       0.913966174424708       0.312206592753060     
  -1.38397588287632       0.251831555683699      -9.921075385417953E-002
  0.481936165570094      -0.777360845985369      -0.945933342083629     
  0.778813396451903       1.329937204216829E-002 -9.024920409679282E-002
  -1.95653480867989       0.702714248666282       0.517231358623782     
 -0.712003597015137       0.227664972801498      -0.527223270322329     
   1.90092297945105       0.391578933492203       -1.02569220756443     
  6.946178691373005E-002  0.567016217922879       0.763484834693832     
  0.727024292189935       0.478765067461918       0.182672299838425     
 -0.316971567254497       0.190420756543025       7.057566083813450E-002
  0.615181906421436       -1.34527064691967       8.195269216467903E-002
 -0.440441056194354      -0.483259754641708      -0.324893631546205     
 -0.272249045477070       0.583886164936590       0.483970669928641     
 -1.626390770624721E-002 -0.617999607714108       0.444111046198518     
  0.174474648358179       0.529098111977066       3.638782330028316E-002
  0.154084483659237       0.330520407560555       0.137616940197387     
 -0.389507207951247      -0.330855705528631       0.175273364098257     
 -0.283213120767905      -0.489192237604066      -0.140112983548525     
 -0.214035433185073       0.160926496198635       0.195103169604450     
 -0.495492541686794      -0.527860344259374      -0.662281888674426     
  0.149077934760328       2.249978546021385E-002  0.182111668123797     
 -0.690982349314465      -0.925778647755221      -2.156198280608171E-002
  0.320056765509747       0.341213784794755      -0.300435027354109     
  0.526754169150592       0.375798540665107       -1.34446161474005     
 -0.297886403988375      -0.632793871559418      -0.125823443395880     
 -0.262707261438712       0.183821488757260      -0.169138551831143     
 -0.169898411115732       0.665394248049188       0.663442703118591     
   1.25352224404218       9.548232161463084E-002  0.318098105606833     
 -0.281500314267821       0.199174193698382      -7.128218232391545E-002
 -0.164463137202263      -6.836387946108162E-002  0.543131894794790     
 -0.120987493227927       0.123005163817381       0.182886454471394     
  0.350172925728385      -0.147326018887465       4.355660992202938E-002
 -7.103437991479157E-002  0.536924976099337      -0.169880804655404     
  0.344956154329068      -0.459405248363206       0.543127008171259     
 -0.366939213282053      -0.320448665070302       8.018953549235665E-002
 -5.021515743391235E-002 -0.130343842985039      -0.151890313200666     
  0.329680617823989      -7.846630393555847E-002 -0.259777850636875     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.80080797059101       -35.8793099297532       -7.55663215536232     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.1886838690293       -2.85330769917581      -5.170057860577928E-002
**************************************************
     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
--------------------------------------------------
  2.390373904216241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96503482544369       7.719591012193423E-002  2.549755821846435E-003
  3.536320461565125E-002   8.13145295732471       9.356675447137591E-002
 -2.726187561223725E-002 -2.979753554282176E-002   7.83940111860512     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.03547808027452        7.10958719383462        1.29400872928961     
   2.06582365221569        6.78050346529294        1.27021416763715     
   6.03578430670059        2.88100882045136        1.38455219290214     
   5.76296813864862        6.37545770769676        5.16548952913176     
   2.18280183489093        2.74663093256349        1.34070502079189     
   1.58619894251256        6.62286820468728        5.37275974798324     
   5.65003524493300        2.48202136880010        5.23498938356456     
   1.88951985483863        2.35036449174089        5.24747388077423     
   7.89888944608117       0.643620480739427        3.28652914097094     
   3.77282535666532       0.488055294829714        3.34409042367541     
   7.95352320072991        4.70443127927364        3.21919669384220     
   3.84785643011711        4.72506350398583        3.32282384152265     
   7.84680550781063       0.741605868220244        7.15391406987170     
   3.84286916285800       0.686788656970995        7.18815382456818     
   7.94677191978551        4.69716983731664        7.23014560594228     
   3.86908830164814        4.68678353017626        7.11751522266881     
  0.108540858131306       0.312051923568901        1.18541772459368     
   7.67137608099025        6.57880538011762        3.65252267792272     
   5.86541816614383       0.890038770087676        2.93549704477268     
   3.66672762531045       0.956788757801584        1.36872820461222     
   4.27324927953875        6.69852758019595        2.90759229564603     
   1.90668660966449       0.329720779198010        3.52439463943087     
   7.70307839948462        5.28528643469320        1.33434159258816     
  0.198330945486081        2.76994573751194        2.82400653329678     
   5.85263919035766        4.51745390951847        3.53994398722139     
   4.09601513130226        4.20200478910658        1.46467328977707     
   3.57268237785513        2.75100523531753        3.86216625834721     
   2.06859119285827        5.16187645098800        2.99325964749160     
   7.72654413728104        1.03839365288847        5.24426550040036     
   7.63686621054945        6.52354627764981        6.73483712203790     
   5.80743502918743        1.03169417236343        7.49335683370631     
   4.26937373966428       0.389424433491104        5.20817354862964     
   4.17557450240099        6.79891843258278        7.49806654929239     
   1.78947450620838       0.363423124645917        6.86686966139648     
  0.258160545096644        4.26625099785507        5.16412554265074     
  0.199266487259670        2.68872560223360        7.66542868668382     
   5.77241135421605        4.42764576980058        6.78136997280794     
   3.61814047769991        5.22128345402571        5.15443780429849     
   3.56665150090303        2.64482714406392        6.89934166914711     
   1.98624805641033        4.97174841554836        7.47958622115457     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.842643692267     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.923803320404457E-002 -0.273049125141137       0.290125163413044     
 -2.828991250298681E-002  0.271538248694139       0.452528096666818     
  0.747051849471626      -0.620197121245178      -0.131618017250358     
  0.230007855033792       0.681330224674491       0.122142021188288     
  -1.22165603695179       0.274536777982092      -2.252160524378131E-002
  0.458604107127380      -0.693369099020311       -1.10088943070642     
  0.737191529727378       0.175036987881746      -0.139039910984585     
  -2.05815178387918       0.820733574171278       0.335124941618639     
 -0.770237637218478       0.173732436707090      -0.769778145490033     
   2.10967711766118       0.573416838043378       -1.02751542161497     
 -1.973109191100134E-002  0.709066541634715       0.707885638988734     
   1.06020464779828       0.420690961807155      -0.149149510314803     
 -0.473190881329240       0.322909588641438       0.335606126551743     
  0.322316748145139       -1.11767080683867      -6.460636658915814E-002
 -0.619451229614805      -0.770384370507117      -0.291304126374319     
  0.261606082483202       0.359857387627666       0.453111844302081     
  0.293629325229804      -0.778970189547077       0.455850762426153     
  8.101038222794912E-002  0.860616323365341       0.142909861334814     
  0.191668793328790       0.263642292992956       0.341119057257468     
 -0.608428462361482      -0.316414842805111       3.578101672402717E-002
 -0.354648003171684      -0.495492083801528       9.677787988605739E-002
 -0.486438399199939      -5.285064763035871E-002  0.218049263009893     
 -0.282368098298647      -0.562051468975194      -0.496709902843529     
  0.111540083318057      -0.199296445421130       4.465927969121333E-002
 -0.694048246902926      -0.977067312328265       0.181651081482973     
 -1.875116044800164E-003  0.220642957171028      -0.297968394818223     
  0.774004295184593       0.436211353093930       -1.40558159580226     
 -0.795526659291434      -0.576258089899333      -0.197406853257990     
 -0.547701993864271       7.764303449579890E-002  5.691785500057336E-002
 -0.179031909364809       0.742247094119073       0.635756714796120     
   1.39810182836413      -3.516009608064736E-004 -0.231626165597606     
 -0.276614366745482       2.480507795039663E-002  5.986619098463938E-002
 -0.251345260072182       0.123812030291100       0.381228593633502     
  0.379999659273104      -0.192985768814794       0.186372908170907     
  0.423547014850696      -0.187907651628742       0.477801871208801     
 -0.111144577110835        1.06729991285536      -0.394749765245801     
 -2.835525422543493E-002 -0.380492607429348       0.409479550844798     
 -7.068113397174212E-002 -0.178245493652737       0.131484357913522     
  0.187021383577550      -0.258340858082117       0.200582489776910     
  0.172330665567426       5.276212030311007E-002 -2.858019079496896E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.91002166374650       -33.0596868386339       -3.19712477588262     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.0372772599015       -2.54266041934321        1.34746480316504     
**************************************************
     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
--------------------------------------------------
  2.390373904216241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19823770855103       0.223263050439841       0.106047969798312     
  3.452040527930195E-002   7.97024818942543       0.132663836835438     
 -2.707658841164875E-002 -2.959501455538968E-002   7.78612009309393     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.05212078646046        6.92487713342439        1.54052518174509     
   1.95090964005452        6.66045433805922        1.29188804794052     
   5.93184423423276        2.86456066745784        1.47690438019599     
   5.67525297045512        6.46158367724519        5.40417217647897     
   1.78066233330028        2.75750182036610        1.34503414979528     
   1.23722149668544        6.48934756505016        5.24726780289040     
   5.35949481457485        2.57405904466275        5.31874823537077     
   1.50255754319513        2.56726448375163        5.30883773731993     
   7.78498296739353       0.695182752785850        3.43497908838858     
   3.65080817202352       0.562576618269108        3.33868835712072     
   7.77734230381246        4.67890114658952        3.25711980037070     
   3.58856517837288        4.65612826053090        3.40894877309351     
   7.70479858629618       0.864556842897831        7.21083797046044     
   3.65001871392012       0.598735496081880        7.24014288818883     
   7.71718832543013        4.67835827002541        7.22440886056305     
   3.57045459744432        4.61355170632753        7.26250442533816     
   7.97881296228351       0.302077746379828        1.37597213828467     
   7.30726081915334        6.42997432935981        3.74003021709706     
   5.77109424659948        1.02804761599191        3.02745243859646     
   3.30378277733260       0.991916956692654        1.25618535936621     
   3.95892306482451        6.67220565509095        3.10407247307135     
   1.50372878924455       0.185026355164261        3.39541014121109     
   7.38163841923028        5.06198060049898        1.42538417183566     
   8.09542180465762        2.84335397191707        2.88255810768871     
   5.55688553134333        4.25335655957757        3.57031715020387     
   3.68993749610361        4.32025963569315        1.39269528284363     
   3.32523988936847        2.49431179306453        3.72438161079750     
   1.62455562744245        4.89826648118129        2.92424465721454     
   7.33677544548859        1.19813458322728        5.29551878361240     
   7.47670981437370        6.57202812692265        7.04821744447083     
   5.87949178699580        1.04047896795361        7.55287437510589     
   4.27943028796711       0.447200725690924        5.34339748769991     
   4.07211473416241        6.70447645050949        7.66513255628163     
   1.47651628875263       0.220575095657791        6.82182994047752     
   8.12976927065063        4.51916418262061        5.31481704320679     
   8.04115990645895        2.77664147635647        7.65139723189426     
   5.56160418739183        4.32339224095415        7.00677339375297     
   3.44286080310516        5.05178050326357        5.26426315625210     
   3.15743299138570        2.49124300355749        6.81291268337627     
   1.60570900162311        4.70509083460769        7.44603173610534     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.807715066476     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.19931139150950       0.411849482519302      -0.459690397061571     
 -0.365801011741041       0.391071028558456       0.472076176696077     
 -0.278435004652186       4.230653571442903E-002 -0.285000699415837     
  -1.27810571690934      -0.194559142713115       0.286725191359738     
 -0.159321524479742       6.881293994720102E-002 -7.323016980212815E-002
  0.784828502360393      -0.798681741070268       0.335189716561726     
  0.193686569718658      -0.197389595034461      -0.276451470423833     
 -0.481585971887978      -0.822004939389004      -0.447875024535274     
  -1.07751943470697        1.12828637166918       -1.68852256559916     
  0.179945693177903       0.666096715380001      -0.133196722755860     
  3.993144791833522E-002 -0.278086423648442       0.988398975755897     
  0.476151533946847      -0.248917906759017       -1.34955513374630     
  0.657149903774035       -1.10650773600492       0.615680102661443     
  0.453107485912628       0.292027288443815       -1.31637141743005     
 -9.138872060709986E-002 -0.120757580936829        1.15927283517436     
  0.676088142355761       2.922737457446904E-002 -0.484860766194355     
  0.430133053966213       4.164038769477799E-002  0.517327060294182     
  0.451461336752924        1.69850134011639       7.042374158576435E-002
  0.600858071749946      -0.436480815324052       1.638342378398373E-002
  0.124214023089012      -0.674038093743668       0.994846886719139     
  0.187255735304194       0.371797240096906      -0.168417814549555     
 -0.123157090423519      -1.530522445043453E-002  0.875974868186649     
  0.168104118245692      -0.850071591218468      -0.358042582739493     
 -0.270133553626037      -4.281259119280559E-002  0.587451171019401     
 -0.197261483627220       0.270001213571130       0.142841919892498     
  0.652220536012823      -0.317638535582893       0.421931739399233     
 -0.339225769794321       7.009820651749131E-002 -0.194829693988485     
  0.348085682641490      -2.511852091858268E-002  0.863118472504780     
   1.26861298309652      -0.646153426539133      -0.466538990511042     
 -0.130331528971124       0.384384129949344      -0.777675580825386     
 -0.711690280263492       0.129142549308839       0.311827408094608     
 -0.789056292378049      -0.662827281320343      -0.171445718608620     
 -0.379332658420845       0.170819623182085       9.734774694039901E-002
 -0.420969399898026      -6.913541326555823E-002 -0.471332306892092     
 -0.131434601877484      -0.142529241247423      -0.332615370387562     
  7.969020053112727E-002  0.885884778615113      -0.346734613649335     
 -0.213820137905337       8.203433723301300E-002 -2.115227710254411E-002
 -0.611566975284664      -7.074912522629900E-002  0.688505506440261     
  0.984477688741288      -6.906983727668710E-002  0.551802747723895     
  0.565612020244998       0.676444708865727      -0.185932385099815     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.3638262542124        11.8161077228472       -5.99327425721979     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.76139512773621       -10.0378163326040       -4.19958200339919     
**************************************************
     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
--------------------------------------------------
  2.384405512109533E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19604218251858       0.219344226807053       0.109169743370638     
  3.453473132191578E-002   7.97063516001732       0.129015117898866     
 -2.710815046197987E-002 -2.962951223008442E-002   7.79519604869527     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.04890852574042        6.92379576296628        1.54606481033180     
   1.93663383094066        6.67448600809734        1.29163742610554     
   5.92559376864775        2.85091339789884        1.47901614276522     
   5.67093135011032        6.45451225171209        5.41458471242158     
   1.79012037831895        2.75920373270421        1.35442057139831     
   1.23020235305987        6.50221483198192        5.25378118813322     
   5.36339014365301        2.57198968574849        5.31717151201688     
   1.50126300466341        2.56276921082863        5.31394508421381     
   7.76323835304822       0.686600112285264        3.43878978863488     
   3.63869604519708       0.566771189425862        3.34559070872049     
   7.78335091115719        4.68939957534521        3.26188683057796     
   3.59697781370700        4.65885776211501        3.40716496049588     
   7.67628399363073       0.874728896710237        7.21601593012784     
   3.67554635585739       0.596012123821603        7.24212251579785     
   7.71283257947420        4.64931187725542        7.22344099154585     
   3.55679959059843        4.61503570007064        7.26917716439690     
   7.97972722832772       0.268119417798364        1.38892911715735     
   7.28624247066229        6.41277935541769        3.77195423275276     
   5.74922146828428        1.01076017839444        3.01844349665955     
   3.29204471778445       0.991982014092277        1.25002045587343     
   3.98132488663423        6.71367983190956        3.11640179780028     
   1.50761557869281       0.182669981331642        3.41496818648742     
   7.40636502988146        5.05639264072375        1.41335681629882     
   8.09886402272369        2.80243673978460        2.90160702745026     
   5.58705868465179        4.26108512888851        3.57203203349361     
   3.68857510189870        4.31156730244712        1.38411186955450     
   3.31331066743688        2.48443676332970        3.72354105007945     
   1.59591250699643        4.87508876778467        2.96983942931563     
   7.31856008891032        1.16684866972022        5.28795664761937     
   7.44887440938572        6.54568184578364        7.03650292910667     
   5.84623407028906        1.02203538919060        7.53445617986111     
   4.28379747724238       0.440917172634253        5.34685427858395     
   4.05465793955719        6.70528969008904        7.67599095974000     
   1.46163439025027       0.214675106231595        6.81736364460452     
   8.13190511943825        4.50125513597405        5.31288061684941     
   8.00632353227614        2.75241100489000        7.72027728667221     
   5.55133968857544        4.30819181509686        6.95785792315513     
   3.44783691383639        5.06224016231892        5.26806848177032     
   3.17379267919602        2.45659549205941        6.81657865747042     
   1.59862842674739        4.73761236186028        7.46878236910735     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.762655101033     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.21905746717895       0.166802436459949      -0.479458621058893     
 -0.328442688434585       0.316665709672650       0.476629417740612     
 -0.214949244467671       0.163033536662415      -0.175501159614435     
  -1.42965561909046      -0.218964726994829       0.295550442022475     
 -0.352939251676646       4.910415136579139E-002  1.619272242076161E-002
  0.779372031930804      -0.919808614238944       0.389412463568807     
  9.577289342331725E-002 -0.196076344417316      -0.383459168663064     
 -0.317664914865178      -0.884218589262391      -0.575469362192225     
 -0.783702285517851        1.13539028803112       -1.68394179191561     
  0.251900491639950       0.717746425349303      -6.315838811607544E-002
 -4.042820526086272E-002 -0.934853095829438       0.863937416435507     
  0.359587180554604      -0.160967476390738       -1.13872993298239     
  0.901958708656341       -1.44369531011904       0.516215288929903     
  0.216148144033292       0.238743218857289       -1.17270465730245     
 -0.209909661139776       0.247623859067551        1.23415486896825     
  0.791994522928972       7.067087686025905E-002 -0.677441628594449     
  0.285145138776270       0.116507912475647       0.507012043787612     
  0.639256157859576        1.84672128321172      -0.238787204871387     
  0.689969601405044      -0.315131261663918      -4.685282393148722E-002
  0.154943472561861      -0.710290836382435       0.992895591142009     
  7.337659863976205E-002 -4.394780567961640E-002 -0.293026594226582     
 -0.258151007629148      -2.284942800100439E-003  0.765530379318535     
  8.260317150185451E-004 -0.751437143127941      -0.213417886630842     
 -0.341478146968122       0.405446597527965       0.559582684432432     
 -0.333938267580391       0.155773865302340      -2.668284136979028E-003
  0.672974739145822      -0.241636088564489       0.468714132960691     
 -0.292124613241972       7.531755133354585E-002 -0.179549007910802     
  0.664301525527283       0.160757968443058       0.550907684836627     
   1.24616285246300      -0.554612427498564      -0.349230488939703     
  1.048046428433336E-002  0.350379015625632      -0.625667680205555     
 -0.572879780395470       0.187281376602294       0.505288883825289     
 -0.858672639729348      -0.602277689581799      -0.244931124177325     
 -0.293163205464817       7.679976674417917E-002  0.146114440405999     
 -0.482480291062461       3.203463311339979E-002 -0.357941960819149     
 -0.127035960932660      -0.240040200105023      -7.261914336177430E-002
  0.160292279570962        1.03468892076596      -0.586197946112189     
 -0.193841506474067       0.125318714041462       0.344672230326411     
 -0.686597687959432      -0.146698275771468       0.739110161088053     
  0.760238243324735       0.298756583041558       0.467234192512624     
  0.608214983594777       0.397627657009122      -0.265617750901313     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.9294330038867        11.8700347190242       -7.51288030820072     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.29735982497173       -8.29649956892778       -3.90434877137007     
**************************************************
     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
--------------------------------------------------
  2.384405512109533E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19283030623538       0.215167869540909       0.111995151209987     
  3.455528656199417E-002   7.97177194211661       0.124517347440701     
 -2.713873924374184E-002 -2.966294611136656E-002   7.80399213204092     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.04278788344226        6.92370121459172        1.54947558832087     
   1.92122801448285        6.68922032818764        1.29072587582567     
   5.91814304043605        2.83764115794965        1.48055296618953     
   5.66288968825712        6.44669664649137        5.42402841838707     
   1.79820311422208        2.76053011130585        1.36327125440928     
   1.22402748287116        6.51428761214984        5.26076431648428     
   5.36795391237661        2.56908041463276        5.31363247852881     
   1.49934412214022        2.55736066530162        5.31769785257974     
   7.73674973851550       0.683900349110607        3.43285045456708     
   3.62651218989023       0.576131728902959        3.34985025917547     
   7.78715778295975        4.69708676694508        3.27084810896320     
   3.60589925626383        4.66104239376291        3.39967545655311     
   7.65035461584389       0.880719765014832        7.22298419296108     
   3.70249497417996       0.595429555795730        7.23961689266131     
   7.70619305390870        4.62013220223868        7.22975930075141     
   3.54418030628704        4.61833833938228        7.27242865642043     
   7.98278078944720       0.236344440626010        1.40933582170476     
   7.27233628764144        6.42365697451672        3.79837572870538     
   5.73586329542681       0.993080283521702        3.00701125453588     
   3.28245218702900       0.981959708796456        1.25699018072025     
   4.00794137062421        6.75288276703160        3.12444610185098     
   1.50556962928150       0.182981260917784        3.44526800382765     
   7.43050187187195        5.03987927754296        1.39426247919368     
   8.09661049063307        2.76542482199589        2.92675561928484     
   5.61582156403087        4.26702954644554        3.57034333082964     
   3.69539859154746        4.29913923065705        1.38203817038592     
   3.29831166269431        2.47399964002198        3.71991115345852     
   1.57454052984777        4.85642865992829        3.02231969194144     
   7.31806046414308        1.12834584459459        5.28212765929670     
   7.42014116465519        6.52682516858102        7.01302808468826     
   5.80386439996336        1.00485878056064        7.52165092008393     
   4.27171930867497       0.423732652433453        5.34990559543029     
   4.03512646059586        6.70888158585530        7.68891498775195     
   1.43812317458393       0.210454415811953        6.80871739505694     
   8.12825466317379        4.48057277834767        5.30713051403774     
   7.96972912573548        2.74348140725420        7.78026958897569     
   5.53746354331190        4.29437000036022        6.91303443226273     
   3.43956547822890        5.07150481757075        5.28317370795665     
   3.20451802559515        2.42923461147801        6.82759590812420     
   1.60121935699804        4.77612285253932        7.48504501284974     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.824059815997     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.21439115592177      -8.857614909044487E-002 -0.479307724482956     
 -0.235828868106158       0.297579697812606       0.484083854699415     
 -0.218074559442294       0.272649784050470      -8.977834192721333E-002
  -1.52810311257356      -0.228489599427086       0.224526601791358     
 -0.456769068991233       1.252726044974696E-002  0.102531173069895     
  0.721952368404698      -0.998930788554249       0.391330985551852     
  5.432357975877682E-002 -0.289970675780500      -0.467611077536458     
 -0.135690541005846      -0.954846626823198      -0.658899259007960     
 -0.406030123199758        1.00919951973053       -1.49784086726971     
  0.289976817289458       0.614388381440122      -3.269872434870521E-003
 -0.216543066696998       -1.15785901605060       0.770412858452608     
  0.228004975813701      -2.165183036523182E-002 -0.774705666440713     
   1.01769016004220       -1.63516891139986       0.381892411966983     
 -6.703116581455519E-002  0.125976165207774      -0.812347534077975     
 -0.297496761248200       0.718925317219362        1.10779699044502     
  0.917027834493436       0.106485971831268      -0.776915824586702     
  0.130382338374054       0.237594917019566       0.394308966149099     
  0.835349170406693        1.59591553659460      -0.558058591426731     
  0.733891915785698      -0.137405916849996      -6.916109761089596E-002
  0.126105044267593      -0.656677521659164       0.799689579975776     
 -4.351001073586071E-002 -0.477798533628654      -0.388253011529940     
 -0.335138844314231       4.174783472765150E-002  0.575613955451059     
 -0.159117886645912      -0.554217598915544       4.114127494878813E-002
 -0.325627671273254       0.723337326965794       0.474494817248579     
 -0.434682044665762       6.697973754365903E-002 -8.892883584691083E-002
  0.629426802877788      -0.176215172519368       0.399587362899370     
 -0.227048135416495       0.178988486790214      -0.130257739521941     
  0.898973872601412       0.257684727845645       0.191224076491941     
   1.03837934035681      -0.353198224278109      -0.241163001635698     
  0.165703421115636       0.213587584075543      -0.333493221958970     
 -0.245220527076312       0.240744410559742       0.630767429767072     
 -0.842292416966851      -0.417014751664686      -0.342253031612695     
 -0.191979656839149      -3.767078912773536E-002  0.168494186534576     
 -0.443971491644088       0.206172263591474      -0.138992701999625     
 -0.161134210545348      -0.318521779025753       0.231889257930180     
  0.269704853865094       0.921017515631626      -0.773491665354288     
 -0.167933154489181       0.170745599850487       0.648331217555385     
 -0.669085596150390      -0.245346223718350       0.579825165708620     
  0.438423962245549       0.621258003538857       0.315340297913377     
  0.572005271691396       0.108218960461184      -0.278509920222372     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.1963760655969        11.5313771574136       -10.1853204108106     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.27843749485419       -6.61333167451081       -3.48421987308884     
**************************************************
     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
--------------------------------------------------
  2.384405512109533E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18857027632020       0.212381352244746       0.113557373170769     
  3.457835981646576E-002   7.97333783905524       0.119836174590448     
 -2.716591365684283E-002 -2.969264804979354E-002   7.81180638255096     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.03395265148778        6.92497580971884        1.55046169264810     
   1.90519867260032        6.70567966957765        1.28912080795554     
   5.91069249372961        2.82605162270990        1.48131035809475     
   5.65215771017057        6.43867005489328        5.43186924915200     
   1.80543376865597        2.76187000007132        1.37280060034711     
   1.21747408702610        6.52534386811055        5.26735189296981     
   5.37223976538448        2.56600069151747        5.30784663889414     
   1.49749073974144        2.55106494482034        5.31986017626768     
   7.70809813751169       0.688083605542136        3.41842874194881     
   3.61406092106238       0.589141737672079        3.35158705526899     
   7.78724884392247        4.70194566967479        3.28159900553208     
   3.61339604735240        4.66332519176743        3.38727716039028     
   7.62756843047477       0.880218032632672        7.22935873671905     
   3.72861767194796       0.597032136171704        7.23226271287982     
   7.69862113334397        4.59369027094964        7.23944206386407     
   3.53333386647334        4.62236456450316        7.27121693897884     
   7.99283382266470       0.209863803952096        1.43384793339384     
   7.26858589334594        6.45974050153985        3.81517195708106     
   5.73254443723424       0.974555625381259        2.99339181069491     
   3.27733657903588       0.960162167842922        1.27342926766856     
   4.03775106817062        6.78456531242424        3.12688900223937     
   1.49855660507998       0.187101858674856        3.48046529806871     
   7.45488407657065        5.01737291283871        1.37295164395977     
   8.08623054966523        2.74022628802866        2.95610999873107     
   5.64201472855323        4.27141033029492        3.56434036881098     
   3.70940071297328        4.28238949280402        1.38791053707473     
   3.27854495801176        2.46879774534904        3.71494704274982     
   1.56058741010587        4.84008490031374        3.07695399911133     
   7.33173885607533        1.08560232292587        5.27674641270752     
   7.38985025058994        6.51342484398701        6.98198369346533     
   5.75559992713889       0.990634070505713        7.51799050768051     
   4.24553059713694       0.399642988103715        5.35132727315619     
   4.01505248663034        6.71418153464857        7.70379653764662     
   1.41096062830838       0.211450264788517        6.80033936460995     
   8.12137951251957        4.45643765223672        5.30319042306245     
   7.93438172442027        2.74976477500214        7.82429062089884     
   5.52030813489427        4.28459490629286        6.87631029967951     
   3.42327898199524        5.07465283939135        5.30545356863421     
   3.24410912944067        2.40965716013949        6.84141617045176     
   1.60995954061633        4.81817834155698        7.49719542610151     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.898392983821     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.19388913715233      -0.327767494668697      -0.450521644907172     
 -8.727635939778136E-002  0.271763158665591       0.494506855329908     
 -0.270157180609477       0.397557430858958      -3.855044448557930E-002
  -1.56125919847652      -0.233869302481533       5.049635018356476E-002
 -0.491707769474388      -4.498104873083328E-002  0.168448192422228     
  0.630702219387432       -1.04745446983429       0.350996955517318     
  6.413362563609919E-002 -0.386557148715009      -0.487449211717478     
 -1.104884972051532E-003  -1.02617085113097      -0.711847080186239     
  1.925369070779437E-002  0.775676597099178       -1.15082831452722     
  0.306761495916985       0.337391914620981       2.148303564104252E-002
 -0.382468006983231       -1.05637741412518       0.719076106046264     
  0.112120535868986       0.124816792705022      -0.343656911678025     
   1.04197957461680       -1.63088560159899       0.270599403041570     
 -0.415958348649665      -7.758356013037145E-002 -0.336884335133518     
 -0.361977281885933        1.21161963109773       0.881515328448237     
   1.03619596739537       0.136076259136289      -0.751241956827534     
 -8.274047567558314E-002  0.393798067307701       0.200252894706220     
  0.958419233246019        1.08293976484897      -0.786588826194141     
  0.712241458980899       8.574590978991943E-002 -5.879806890942851E-002
  2.740205367940377E-002 -0.462260990428548       0.528346603335799     
 -0.175016413295121      -0.813444451548289      -0.415681347322707     
 -0.344706183747500       0.118756941165498       0.345694039960032     
 -0.318404511713351      -0.289615743046790       0.305075853124559     
 -0.245983909423031       0.860803863132354       0.336427617678134     
 -0.484837704491393       1.233230710265570E-002 -0.106266268415490     
  0.524504529753130      -0.128919873052102       0.197485406140046     
 -0.117376700306541       0.288540086555012      -8.534053124132716E-002
   1.01739631572924       0.287044248679424      -0.171113976925938     
  0.690442917486641      -7.660103487915464E-002 -0.163455181576482     
  0.340364341520367       6.544667109810939E-002  4.834352360020574E-002
  0.240926244538237       0.278617125906076       0.660399485817693     
 -0.752161518637202      -0.159935787720125      -0.454437694951828     
 -7.908899371239843E-002 -0.144508300661730       0.142560364240704     
 -0.334627362735237       0.382703579610335       0.117262233249650     
 -0.240861021569505      -0.332295511284121       0.496898078121051     
  0.397708069525179       0.535181465404764      -0.893423067536301     
 -0.128778342503428       0.182738869218256       0.846732067206715     
 -0.592940160050363      -0.320703296061934       0.304455140979180     
  9.176217842538581E-002  0.891962873943159       0.162417607881697     
  0.489693369691491      -0.168024069304784      -0.244908001642528     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.8674640645264        10.3425032159306       -12.6219421408625     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.94700772153506       -5.10557583620878       -2.74878045037903     
**************************************************
     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
--------------------------------------------------
  2.384405512109533E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17900138092992       0.208116382965079       0.112033738790616     
  3.461964229241265E-002   7.97448794609144       0.109366266608762     
 -2.721813361408722E-002 -2.974972504852648E-002   7.82682270783120     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.00703966328155        6.92919745512046        1.54795011137831     
   1.86839089476237        6.74326745560222        1.28671279401469     
   5.89466482811732        2.80420655971199        1.47883065213736     
   5.61492659032396        6.42010335277947        5.44091041535131     
   1.81938302672573        2.76312431409265        1.39477595470618     
   1.20473992580956        6.54103337729028        5.27924669082750     
   5.38658608825599        2.55308077510749        5.28745378604320     
   1.49446838643246        2.53107953773595        5.31775798362926     
   7.64745878929897       0.711585874733409        3.36051279315850     
   3.59160998455748       0.622799066308278        3.34934714506986     
   7.77798269124927        4.69629181208465        3.31930397493636     
   3.62949250212640        4.67342213284588        3.35498781853405     
   7.59551555496390       0.854773826466536        7.23776072951891     
   3.77808612856623       0.604627872064859        7.20786023355296     
   7.67414436054495        4.55363588191086        7.27057058649006     
   3.52631100414910        4.63631371980471        7.24941778895479     
   8.04791791743597        8.15637386538386        1.58347429858118     
   7.29889133635402        6.59263903815127        3.81122119967897     
   5.75967780854848       0.946671246658436        2.94983133860804     
   3.26006433699447       0.880505872089478        1.31976661898522     
   4.10328744879403        6.79927190489208        3.10679564871594     
   1.47413811444558       0.211741333389142        3.57110479035809     
   7.48726490780873        4.95752913579729        1.33470653831632     
   8.05748352215400        2.72196469488325        3.03897844853983     
   5.69217134730870        4.28636286905531        3.53614869770630     
   3.76138507027882        4.23835434665722        1.41792876241529     
   3.23707157522645        2.47500353035867        3.69632298915094     
   1.57297790147356        4.81080686452528        3.18653599107107     
   7.39232559746817       0.987178069951080        5.26901832885994     
   7.34669966968095        6.49005934286975        6.91458202207045     
   5.66515731868572       0.976368061036861        7.54672821537221     
   4.14377322214946       0.342851541269573        5.32800795261420     
   3.96460556040122        6.70731891852364        7.74294009766550     
   1.34401956445048       0.242139163159220        6.79649333431276     
   8.09069957406280        4.38845117693796        5.31753596988688     
   7.87038039340627        2.77987912535138        7.86695041237490     
   5.48204268317184        4.28268361761506        6.82991243949990     
   3.36515310391618        5.05411902190855        5.35691317868024     
   3.32936865854256        2.41160631288602        6.88315786019311     
   1.64425776912984        4.89680022433349        7.51437974314452     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.811805728445     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.09593348626449      -0.905199227572061      -0.405255437720090     
  0.336293728339784      -4.293973175325561E-002  0.501989659366927     
 -0.343251944425156       0.860208633023484      -0.154128193665991     
  -1.13400291477797      -0.221718209664091      -0.530256064459563     
 -0.469688841035297      -3.773588383512869E-003  0.169547197250713     
  0.329881752405287       -1.07058611591256       0.240989955734049     
  0.191406130488099      -0.286352087189171      -0.277962066242409     
  2.952193843344473E-002  -1.05819262384683      -0.659279853342746     
   1.25942742767952       0.177764086073565       0.163653101597287     
  0.275199284284336      -0.762726252506310      -7.089357088654236E-002
 -0.352034599850376      -0.392784164253169       0.490751250096579     
 -6.474722270823095E-002  0.333007819097598       0.402137813965373     
  0.936323588936129       -1.23032877658468       0.146687620485849     
  -1.49764038320751      -0.585275568185947       0.616582309597954     
 -0.293777726950102        2.02227116868001       0.213055748826771     
   1.06381210536060       2.199794593597711E-002 -0.168048692306195     
 -0.520663928348947       0.785690502075598      -0.312381410711890     
  0.644107306879133      -0.137071621951052      -0.650695874334796     
  0.249341524873027       0.505569661027902       0.121426150487766     
 -0.179356243152208       0.233019741903810       7.867458423250370E-002
 -0.492799810572536      -0.700082215677782      -0.141514827697462     
 -0.234298757935263       0.353810704124295      -0.278863162516302     
 -0.537115332783878       0.291818196470026       0.728515300705477     
 -7.606859581782000E-002  0.465290640759203      -6.935087492291866E-002
 -0.581231833764774      -4.545364960357560E-002  0.168277055672015     
  0.181854339689506      -0.127209148274655      -0.398161485847334     
  0.273530840106009       0.329350801674816      -4.729009842132668E-002
  0.728739501265565       0.246643910195804      -0.809338007452099     
 -0.302863412476664       0.587401813054860      -0.178255997948189     
  0.480858822034106      -1.735421759448027E-002  0.723748927440269     
   1.41663249486551       0.240591270233653       0.395237174241141     
 -0.345425619745994       0.348496244139421      -0.512017421538600     
  0.236337080527488      -1.977446302358726E-002 -0.198343954425411     
  6.016823387218434E-002  0.560522235585697       0.572346533374576     
 -0.435129605681662      -0.150967354623735       0.815413910208782     
  0.663033810299217      -0.714743360908238      -0.869921537829189     
 -1.380501185180755E-002  6.282137276022350E-002  0.792782886302091     
 -0.217369914503091      -0.275472135835873      -0.455057900853465     
 -0.360840277163357       0.879860077363402      -0.103756251256372     
  0.205720610385137      -0.559996130807442      -5.995596636763494E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.7037422864651        7.10633205530011       -13.7867788240699     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.54254252689510       -1.85206150721030       -1.30370114973313     
**************************************************
     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
--------------------------------------------------
  2.384405512109533E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17396425230889       0.206313274875592       0.113473662498736     
  3.463610952964182E-002   7.97452599654995       0.104656389923203     
 -2.724025612795094E-002 -2.977390520408318E-002   7.83318423857794     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.99296736332705        6.92841455964434        1.54718275978666     
   1.85340950821766        6.75999460454987        1.28820671947249     
   5.88781573328368        2.79652426643002        1.47847436294890     
   5.59426008228594        6.41128522105402        5.44491977288881     
   1.82255720413254        2.76416633553977        1.40666453998183     
   1.19910220041880        6.54446282339078        5.28417534120625     
   5.39368283812739        2.54582692862698        5.27970957065063     
   1.49249940502738        2.51951724309231        5.31586981866836     
   7.62771419790059       0.724861163067606        3.33828944168798     
   3.58410442074580       0.634520589914141        3.34892777477178     
   7.76893644399278        4.68934057325992        3.34262612097894     
   3.63481406305537        4.68062457794444        3.34567955118214     
   7.58885075491192       0.836740453714656        7.24321709675698     
   3.78862333245368       0.605153537480189        7.20087850099182     
   7.66025290293726        4.55042926476735        7.28835280157918     
   3.52786838983278        4.64238726025596        7.23854847756019     
   8.04560481317433        8.15976509993593        1.58498722452530     
   7.32378751647024        6.65593926691757        3.79460591125992     
   5.77879985591100       0.945963516079293        2.93229755209668     
   3.24542788931308       0.848046093913944        1.33665211205701     
   4.12641459654844        6.77817539942380        3.09180370702621     
   1.46086179780354       0.229953383758282        3.60696096998291     
   7.48857288172030        4.93215928002601        1.33333665997890     
   8.04255914181432        2.72391684043265        3.07284976608539     
   5.70190358482347        4.29284499913841        3.52536120971591     
   3.78647600791644        4.21641035464396        1.42879347913258     
   3.22337871704887        2.48255532980666        3.68817499211554     
   1.59555282969630        4.80114452328964        3.21798948672244     
   7.41734287687217       0.956973117488838        5.26568495426306     
   7.33706580141055        6.47925589655905        6.90212679885078     
   5.65744688222473       0.979260716162397        7.56957065841703     
   4.09191101413787       0.326569457718764        5.31022569074848     
   3.94049941056858        6.69856882888877        7.75888407212445     
   1.31824921354504       0.267675379122506        6.80721404449546     
   8.06588492051773        4.35283840268074        5.34229609210324     
   7.85362562334585        2.78537024174369        7.87059848153993     
   5.46393346005013        4.28378506333476        6.83392077575919     
   3.33624161832271        5.03781769124086        5.37238014613950     
   3.35531947433447        2.43696058390535        6.90209577953972     
   1.66036661494634        4.91899295317029        7.51893367094382     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.720158898701     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.00602222128065       -1.11902640786712      -0.418982881039880     
  0.460240462853214      -0.294626222261512       0.488901489128770     
 -0.318457038168760        1.11412786430436      -0.308828111487765     
 -0.864649026730777      -0.203228042873115      -0.730781764735205     
 -0.452780123754900       0.105022877464638       7.639636259342183E-002
  0.264836661157776       -1.05902640338351       0.194294119935167     
  0.237927688745260      -0.105998636925809      -0.109287671344716     
 -1.408116087988090E-002 -0.988632715478411      -0.537314532415847     
   1.80123100806446      -1.730018615563076E-002  0.700382496524823     
  0.232277598679425       -1.17791913089931      -0.137317733075965     
 -0.209490796729898      -9.500744708179008E-002  0.326052012933081     
 -0.100901329937654       0.300467302680659       0.525501016098312     
  0.882968853264584      -0.964440813014883       0.106651139105946     
  -1.83224398228968      -0.494859124423031       0.832146743099368     
 -0.175439261846820        1.97608758752923       3.418887074460904E-002
  0.967614380951212      -0.127171038002017       0.196423998842336     
 -0.590342117070941       0.901039711500656      -0.465462905932084     
  0.345787582821610      -0.530839382169675      -0.406849097381499     
 -0.126760556687569       0.538848059435807       0.250149004492054     
 -0.179965805651364       0.470781017002502       4.299772925680669E-002
 -0.616124379144191      -0.356193696823084       5.875364723645952E-002
 -0.146134893402444       0.404442541502876      -0.510374436860693     
 -0.571837535283084       0.499978222003412       0.721847009739491     
 -3.533171717056661E-002  6.485268129060782E-002 -0.202307126512608     
 -0.694192982706973      -4.281960683033571E-002  0.391025356219403     
  2.184284346875072E-002 -0.109418166592917      -0.516270173365503     
  0.454049027611454       0.242665142658305      -6.200557821085825E-002
  0.509955751283203       0.251125236248721      -0.929399596452677     
 -0.652057357657182       0.776026376065441      -0.115415136260051     
  0.409028751794525       0.103644598835789       0.794792265605014     
   1.57721330280883       0.122853748993877       0.220004840835576     
 -0.126547271230939       0.423412865320809      -0.454732401682368     
  0.387013518283724       9.953305748891524E-002 -0.399364640345246     
  0.187822100121643       0.482634702121306       0.624047621679201     
 -0.461303314375181       1.307157947235741E-002  0.801462180727272     
  0.722754550598014       -1.05101448126809      -0.803518361683421     
  7.955942319249200E-002  5.499976853779588E-002  0.582225417953235     
 -1.833835516980357E-002 -0.147757014785477      -0.746445778770216     
 -0.400180562989402       0.498916258118145      -0.173466639435247     
  5.695932196454964E-002 -0.576720433461657       5.005764284077189E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.8824204877190        4.16617081024164       -13.0492348585932     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.91455892267933      -0.726796841747673       -1.50345886785956     
**************************************************
     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
--------------------------------------------------
  2.393562278089852E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03328908847075       0.159656981259978       5.923336541934096E-002
  3.475900548615474E-002   7.97446307020177       6.906639715638827E-002
 -2.718653287543601E-002 -2.971518508731602E-002   7.81773562707738     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.67993239259138        6.80146109678948        1.40502278035876     
   1.63690679574357        6.79855309824486        1.35027780414375     
   5.74672039980803        2.82906253038844        1.28005985692967     
   5.25094470703632        6.33064782821731        5.28181528131223     
   1.75253162480492        2.83021253637698        1.45218300019786     
   1.23416589509062        6.43344487385456        5.32720615284769     
   5.42747008913245        2.41531851542563        5.14573916949251     
   1.41528800960252        2.30207906119206        5.24419197818910     
   7.59391650161410       0.734947879608300        3.37776879411367     
   3.56624254866459       0.596832241497445        3.25681978630708     
   7.55541995653577        4.74498925473117        3.42207164967323     
   3.50172028821040        4.61826812914342        3.28227378608738     
   7.55185556597898       0.656205810723037        7.22411276079647     
   3.47851242488024       0.605503349329707        7.16415295270380     
   7.57622296045624        4.70354137415520        7.35054045882237     
   3.52717426471833        4.53790761459274        7.24643921175604     
   7.86186892936708       0.428754421132212        1.42177515823233     
   7.35995786525947        6.58889676986733        3.78175145698915     
   5.77213948289513       0.956038920878926        3.10097390280888     
   3.20882637725899       0.837082106615884        1.23329206029293     
   3.78303385470320        6.70048033549606        2.93731774300268     
   1.50338004068289       0.340681377154560        3.57853472268194     
   7.06914094088683        4.93231072254420        1.52689289012323     
   7.88061408590688        2.90268261892386        3.05504631496452     
   5.39160604329044        4.44125638316537        3.73873088887497     
   3.95757957824908        4.26523538941547        1.41636563758519     
   3.27620481634435        2.48815329424920        3.55960012078024     
   1.73814633952342        4.86351077775364        2.72331341819739     
   7.45497904005969       0.960634125115517        5.30359303227757     
   7.35747888958281        6.57424772847209        7.11553424188546     
   5.32667699970776       0.948742790542761        7.55660924381037     
   3.92598698857762       0.380621411636152        5.20369056379488     
   3.95637368941514        6.70094352017957        7.47319205814446     
   1.60248712871277       0.109568378021386        6.69559217831502     
   7.97782301773145        4.49354391496710        5.27780074756906     
   7.97741322486592        2.79116475093756        7.59620258615648     
   5.44996174517522        4.34021798409050        6.94303479092322     
   3.17300005021576        5.11696387384536        5.26950343682056     
   3.18921764311550        2.48679208695437        6.76298826803834     
   1.67837707722243        4.90289161113978        7.55825432672870     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.185021312129     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.179299059188022       0.501304231883836      -0.129916512154071     
  0.930939095498214      -0.352305823388839       5.209127386302869E-003
  0.796824106694862      -0.518318972274385       0.597975924743045     
  0.912692909335203       0.397461087777525       0.418596737544231     
 -0.822798190978336      -0.339242102682525      -0.651295775648348     
  0.143257811113248      -0.498541140842767      -0.941247426885485     
 -0.338217696827626       0.232096756577274       0.496253875312762     
 -0.262402723110686       0.459310768659985      -0.123843957395090     
   1.01876300733473      -0.439279147486458      -0.683868037296874     
 -0.438598335510461      -2.194157973176426E-002 -0.217559855726948     
  2.005029386009481E-002 -0.411965501625945      -0.293736948349879     
  0.814118051509716       0.373615839817348       0.640267170665421     
 -0.193897576141834       0.330555863765560       0.792987444615100     
  0.837653875466770      -0.655897547155789      -0.474473739302887     
  0.366215451717492      -0.620265982383483      -0.491306750785059     
  5.149448272905142E-003  0.730427178927617      -0.373416624599996     
 -0.649358178935713       8.880800269132064E-002 -0.116578517360120     
 -0.492378623560184       0.267640328294295      -0.392427686012165     
  -1.42623679892984       0.319129189464766      -0.415439502378711     
 -0.532246718464658       0.327798302717874       0.118540280718355     
  0.533617936870928       0.163163457061544       0.283801229274963     
 -0.425062337203249       4.070541018683838E-002 -0.211513724689793     
  0.292096865603246       0.122865381251034      -0.768443891674398     
  2.287127840425864E-002 -0.669168863566364       0.116204381164213     
 -0.131615209571749      -0.476659251120828       0.122059381637360     
 -0.325135585118644      -0.122754712477277      -0.796353095361344     
  0.141415568216136       0.307077412982133       7.403239519981974E-002
 -0.859693033351153      -7.596250594603082E-002  0.772646471890603     
 -0.774250897557511       0.707175129990553      -0.367318196726835     
 -0.515474399353955       0.400571352810662      -1.829817876519493E-002
   1.25172708036592       0.363004328119322      -0.356671296875180     
  0.232911787590930       0.143720656166775       0.479238944881492     
 -0.178568661393596      -0.181388925332197       0.354847869280279     
  0.483610056135450        1.45238050689251        1.62179430936147     
  6.385161927846713E-003 -0.648635030237303       0.699850311162835     
 -0.529206027007820      -0.252732860697313      -5.525894952083552E-002
 -5.233715152165534E-002 -0.443922449183140      -0.267437377316121     
  0.446785344040412      -0.918214667080773      -0.367085061067119     
  0.166218678767107       0.196712863255962       0.588269260071862     
 -0.269128074756861      -0.279018722627582       0.324374091470486     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.5298468193529        27.5104589212554        6.82425099928919     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.93015430018029      -0.236565509236321       -4.72110045445413     
**************************************************
     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
--------------------------------------------------
  2.393562278089852E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02028344069333       0.152950442786619       5.225483279347730E-002
  3.475510221952963E-002   7.97658822012607       7.288915575720128E-002
 -2.716926105868531E-002 -2.969630679806335E-002   7.81276895855208     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.65423324906671        6.79734792432317        1.39106724368265     
   1.62818380439464        6.78904665637552        1.35743811124720     
   5.74096172678442        2.82647343268499        1.26345857698494     
   5.23431368415447        6.33102267794668        5.27419984675648     
   1.73958505435782        2.83582099323364        1.44573782028668     
   1.24519486366941        6.41580389553785        5.32758809855815     
   5.41879411150514        2.40555744565580        5.14616409014923     
   1.40378322474757        2.29211703475392        5.24286916915720     
   7.58222424572022       0.720019040350049        3.38119076019055     
   3.56872776588037       0.616097507675962        3.24922097602168     
   7.53595697097407        4.76056143835872        3.39018368299390     
   3.48615458877147        4.60953739530032        3.29020715528637     
   7.53095189862646       0.666768077103383        7.23746599634034     
   3.47328295514696       0.587386198032093        7.15274187306005     
   7.58532351554200        4.71631888700261        7.32862915588643     
   3.50833662473842        4.54329798822817        7.24590672235746     
   7.83837798047877       0.416780528162110        1.42305895152994     
   7.30107629458238        6.60908222123761        3.79853980852386     
   5.75168049745408       0.939234016695518        3.10022781123945     
   3.21304891425671       0.840513655471597        1.21428044071839     
   3.78341948464319        6.69393969545740        2.92678150227053     
   1.48516379516631       0.314246241115866        3.56784550620788     
   7.04993543065291        4.91524718528968        1.52936943689041     
   7.85604870630874        2.89026275610956        3.05663358582477     
   5.38316467588037        4.42077883072764        3.70503828707423     
   3.96208510226636        4.27748748850160        1.41590067383250     
   3.25131646753165        2.49161894520213        3.56448939703649     
   1.70950476785054        4.83664243595959        2.73886590584325     
   7.49810707655149       0.953410025449141        5.25139039900473     
   7.35322647434782        6.54925548790853        7.12247391862171     
   5.32676892050831       0.986365004671530        7.54670402442263     
   3.96660469078588       0.392784194408940        5.20728056759174     
   3.94529882482902        6.70083050244100        7.49935834244225     
   1.60334218973122       0.129542658597528        6.69168402861373     
  9.476908965550890E-003   4.34012084737814        5.24819184975947     
   7.95916992993903        2.74662889962495        7.60985971325610     
   5.43889594438838        4.30034591859424        6.93250531954228     
   3.15505142004302        5.09794282922863        5.26477323326806     
   3.17167850195768        2.50421057352926        6.76436229106318     
   1.67205061573163        4.89927833508192        7.56057148405888     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.208648017673     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.994100062869452E-002  0.493913412140477       0.157974160049612     
  0.919694127793546      -0.130571521107535       9.644620318980356E-002
  0.769693515800713      -0.500866676618822       0.776330689535470     
  0.983464427514381       0.199141663615085       0.257996877288323     
 -0.769885022659243      -0.547405783418890      -0.629144347625618     
 -5.756313309519455E-002 -3.407697414848879E-002 -0.904233646344076     
 -0.209028139209733       0.326227115132631       0.429168188638465     
 -0.143514372622326       0.568339613655334      -0.148976513042417     
  0.840097721710546      -0.414290404984044       -1.20737636155463     
 -0.485512275979650      -0.408478374013328      -0.323897616134905     
  0.178777194031842      -0.793503437088945       0.451445895596772     
  0.915314078406725       0.314652097060232       0.398938836966964     
 -0.120405448170136       0.257049119521328       0.282172806355994     
  0.789451927925958       6.643158380816608E-002 -0.382424372478837     
  0.173969952146356       -1.40121274922092      -0.237429018538317     
  0.354775728170066       0.398136679133948      -0.363142430965928     
 -0.564015529242694      -4.699133336876904E-002  3.067410715547271E-002
 -0.325364064827035      -0.187315292054163      -0.445127719451047     
  -1.42182014588435       0.397027495145283      -0.405194172216182     
 -0.608398408792803       0.286052628355028       0.199511380728044     
  0.380330277843378       0.310346064043874       0.440642763615881     
  4.988154445753554E-002  7.071914668376581E-003 -0.269396253417979     
  0.355077719836361       0.338059021303130       -1.11815496922485     
  6.368195708689034E-004 -0.417931772147647       0.101505173085028     
 -0.148898920702537      -0.335835970153682       0.421231454705911     
 -0.555372962754075      -5.433632198107506E-002 -0.758160199870548     
  0.208680882956761       0.275148201193302       9.299731399852683E-003
 -0.744008839903639       0.203617704795666       0.710413108456577     
  -1.15375118157209       0.664395081955554       0.577815052155603     
 -0.558826714583525       0.885279231638738      -0.127292435655502     
   1.13548669987597      -2.154305175102003E-002 -0.512148348638406     
 -2.899513610692057E-002  2.758823810376414E-002  0.563680049774539     
 -0.216723482779878      -0.253348550154831       2.170801788702529E-002
  0.553307809201159        1.09739250976084        1.53462789249388     
 -0.386856444450749      -0.546938704198724       0.216847171998042     
 -0.535390073987378       0.244383047465645      -0.214710726895779     
 -8.488608343576796E-002 -0.162491975537754      -0.315851792913282     
  0.647324826073416      -0.800852630199965      -0.306380417350941     
  0.226884608068330      -0.107538633777032       0.603485684252355     
 -0.294616014393283      -0.188053587420816       0.402736500933401     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.2684131274089        28.2638327326042        9.93125866647170     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.531537924250859      -0.585313454887052       -3.17504525506670     
**************************************************
     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
--------------------------------------------------
  2.393562278089852E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00615263976807       0.141055246908849      -7.828121355801545E-003
  3.576123143666678E-002   8.11639850548621      -4.053191332250700E-002
 -2.748068942444349E-002 -3.003670149153581E-002   7.90232302713612     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.65590034369123        6.98822280796943        1.39942919743440     
   1.69156978604650        6.68318160394440        1.30430684929306     
   5.65312279222930        2.84760780779382        1.41587541560640     
   5.45583441338657        6.66665720723704        5.17772749998163     
   1.63314040147719        2.77078874890903        1.18036530110758     
   1.36016730237465        6.48410253119024        5.17627516195815     
   5.13856332564681        2.54652194767973        5.38367342382749     
   1.21725011779711        2.28200351445909        5.27779536369918     
   7.45165630022232       0.701517521582113        3.24136813113200     
   3.44687042839025       0.548649884718737        3.19033550744312     
   7.52730108006176        4.64211099889816        3.19873456140798     
   3.37486193379677        4.62671155940554        3.25486572612945     
   7.30751065237336       0.625410194303492        7.34975157061555     
   3.35192715511915       0.532690734991516        7.21510165619393     
   7.49970877762402        4.59653895936330        7.15268550192002     
   3.46362244449841        4.71668511547831        7.23408374403692     
   7.72028411402323       0.330759811282766        1.43349140059322     
   7.38751815028813        6.64864886004701        3.46051327214364     
   5.43134670312550       0.844052274077586        2.89700632524946     
   2.95336741590561       0.805307191686310        1.22370145889396     
   3.73212178632204        6.75924251124283        2.92047020207505     
   1.29539445755412       0.430605189604509        3.61425297283499     
   7.10182086480789        4.87370080287996        1.21469928660316     
   7.67097885876106        2.75945020654463        2.86081444608631     
   5.43970472629830        4.42909751903240        3.47305821113877     
   3.64055630080415        4.18613320027587        1.29285516622083     
   3.21400154248231        2.45926437686233        3.72765984872226     
   1.48907388404983        4.77126546732770        3.04017268486463     
   6.97763626166393       0.981197098214539        5.15141225644689     
   6.89518372918686        6.51130150485778        6.87136283304556     
   5.41852337904248       0.782357796275819        7.60616726835082     
   3.76777992623528       0.249451447236649        5.35012429753655     
   3.54108359462062        6.75165075198444        7.60484840043742     
   1.25713926046102       0.155048634959265        6.90572437663753     
   7.93421578097302        4.48327171259538        5.24347392440098     
   7.71290520102979        2.70022334978097        7.66355740125392     
   5.27761760984575        4.16682655219698        6.91763786235202     
   3.27865617874676        4.95262727130530        5.14541865834207     
   3.00664708075556        2.41058477935754        6.84698162246730     
   1.50029819649576        4.92468350895701        7.59627881725262     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.873766724646     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.835496149332324E-002 -0.838070467418718      -0.850962586106648     
 -0.418780151331832       0.806977337955342      -8.362979476782502E-002
 -4.265579739189342E-002  5.390593640599224E-002 -0.365987123681132     
 -0.510730185000366      -0.509663166839077      -0.517171040509628     
 -0.285017660998104      -0.332561691839208       0.783053632869416     
 -0.185381040027350       8.469673550701588E-002  0.209262548492584     
 -0.526776359908755      -0.551446878452010       -1.39606829697786     
  0.451134841777581      -0.228760929102754      -0.565609860417484     
 -0.752097407625624       8.748300006055686E-002  0.920595452499934     
 -0.484128202320397        1.17542478170834        1.19954309658809     
 -0.778338085858332       0.713711160574172       0.292735465635262     
   1.80038772502684      -0.704786242122663       0.223830394572833     
   1.04506844649550      -0.264159238170951      -0.891778769880848     
 -0.220293746676884      -0.361014611779171       0.505888186113304     
  -1.07985819930835       0.968085339956798       0.914545146488253     
 -0.397795500237969      -0.586126743149519      -0.197428712415555     
 -7.821565261288999E-002 -0.580459996531292       -1.21921906443664     
 -0.541878952462128      -0.296663392159283       0.356562881196345     
  0.673134977358028      -0.184566317273149      -0.115296357292623     
  5.185444433933818E-002  8.349225241332360E-002  1.964509242675894E-002
 -0.451486468665777       9.300268753015192E-003 -0.268679909067583     
  0.773757051070508      -0.728843743088292       0.490813090481196     
 -2.193687095098746E-002  0.591922286051067      -0.281435378021593     
  0.242745897050791      -1.090800204232756E-002  0.342416973457966     
 -0.321230735877783      -5.017145531871137E-002  0.210792062215231     
 -0.100119400527625       0.318250293726889       9.652982530600754E-002
 -5.240636356690507E-002 -0.190962282348111      -0.577218331458708     
  0.411714874815935       0.439564429935270      -0.684625360153128     
  0.444295577475590      -3.288449341000874E-002  0.390201759555850     
   1.07510828937198       0.162339048259798       0.613540354796561     
  5.646787715448748E-003  0.439745986835661       0.258574258894807     
 -6.595053565069673E-003 -0.231668437048634      -0.268463807549566     
  0.805980445657412      -0.269435520017674      -1.429729188568761E-002
 -0.562069934612893      -6.835007442302206E-002 -0.257628147149206     
 -0.179161955025285      -0.326891518050342       0.471197405051069     
 -8.163802983902003E-002  4.034315580195689E-002  -1.16031553317095     
  0.237200572886842       0.700180557642603       0.638144051731151     
 -0.289724631795031       0.658840400647486       0.994357046150073     
  6.050191467992088E-002  0.254270177143273       0.304957972894456     
  0.429144759869296      -0.225093810819522      -0.523083577726184     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.7289429141022       -34.8236970417576       -27.0420157537870     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.848062287633978        11.2819158160377        13.8314691438082     
**************************************************
     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
--------------------------------------------------
  2.393562278089852E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00303445164679       0.145200648613183      -3.563445180516826E-003
  3.574411123725033E-002   8.11137981940601      -4.194937104186108E-002
 -2.749837009635311E-002 -3.005602666392922E-002   7.90740726567183     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.66216305775732        6.98925517471478        1.40351330778459     
   1.67752506298192        6.67924410385838        1.30265314509001     
   5.64386551543697        2.84596240877505        1.42132350937414     
   5.45242392805372        6.66638289997751        5.18042592599563     
   1.63398665348246        2.76301661121979        1.17465516656882     
   1.34856388559371        6.47563080947209        5.17626518722214     
   5.12375874113784        2.54347270908378        5.38942219358956     
   1.20568865895023        2.28259230998628        5.27724429033301     
   7.44759575386095       0.706733404920998        3.25041225669433     
   3.45018467906694       0.544183339284993        3.17456905743616     
   7.51820536396345        4.64025753478496        3.20734911482985     
   3.36542185123700        4.63304150910360        3.26716185356126     
   7.31209137943064       0.651964761964401        7.37662312341264     
   3.35151597557841       0.555981743927445        7.23217851479852     
   7.49768023986676        4.59311643345303        7.16807112071922     
   3.46087734793652        4.69953483884413        7.23659235464128     
   7.74269919141302       0.332873602717551        1.45243128184072     
   7.36790953108304        6.64911908269438        3.45689383599963     
   5.46543379282633       0.860666951420068        2.90629628244785     
   2.98344946629539       0.807147899216356        1.26371022004206     
   3.76272523767851        6.78562225413596        2.87304778182062     
   1.30621546227487       0.466191529488389        3.63825934156264     
   7.11474086514916        4.84652699072718        1.20479270026210     
   7.67742274800566        2.75047320379961        2.87551600748351     
   5.44011092873634        4.45149103701422        3.49867972276170     
   3.63245963394599        4.14364771400552        1.31260293596545     
   3.25442349490073        2.42862597443105        3.71072306681246     
   1.51320822019914        4.77832522009780        3.06886848048945     
   6.95839270616158        1.00205264498670        5.18192577964022     
   6.85518286233670        6.56156894532177        6.88339509674556     
   5.41898451522404       0.807220539762509        7.60762595944805     
   3.75533295065815       0.248180180823853        5.32996474222977     
   3.54988996278845        6.72391188193089        7.59968905272005     
   1.23984034580012       9.533319773025427E-002   6.91236706157182     
   7.95280724013907        4.51848538164181        5.26502573705226     
   7.69731722963255        2.71875996570856        7.67320460793949     
   5.29284257849855        4.17540514067121        6.92093658480348     
   3.26970797865979        4.95873297276979        5.14877504007539     
   3.04044411946631        2.43053638321568        6.84292932398284     
   1.49861775990969        4.89296426095647        7.57530694602237     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.736816705801     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.254881946910803E-002 -0.890589038719259      -0.995279689363272     
 -0.190204874665943       0.625471753049443      -0.273353778270193     
 -5.367947113058846E-002  8.990654418611374E-002 -0.277490919491681     
 -0.601435359702450      -0.539633093619070      -0.485494233800966     
 -0.336183421235313      -0.214992813680501       0.986246578588942     
 -8.904926388231277E-002  7.913197031863869E-002  0.275963621006216     
 -0.386135968505783      -0.500531345168383       -1.45956799405801     
  0.527751422162778      -0.163820158932572      -0.640711065242281     
 -0.627746525170386       0.192282675931465        1.17865403198616     
 -0.282275689014231        1.37786952678851        1.58307724447117     
 -0.679612800039656       0.679145239994254       0.317825702289065     
   2.23967805256403      -0.827270415649368       0.179813960357201     
  0.780618381369444      -0.555129378818003       -1.09324099483248     
 -3.009655792275125E-003 -0.996713030907342       0.183886196765354     
  -1.20668666705423        1.28946463511571       0.786655008569199     
 -0.255863684167108      -0.441103931250139      -0.193832221508043     
 -4.911185758228025E-002 -0.524757290088631       -1.42774087268566     
 -0.379978415122695      -0.200490234708347       0.297998706424110     
  0.559912922611055      -0.278103543058270      -0.179503294245798     
 -0.117032613552267       0.135842434807756      -0.429708662328756     
 -0.639247381701247      -0.300639597032472      -0.121096430469508     
  0.424428229520907      -0.900931736990250       0.384481270193852     
 -2.166412395629827E-002  0.781121260580885      -0.274453788857256     
  0.255002988393129       0.125580223054578       0.370977798498313     
 -0.373703753378227      -9.931989643845421E-002  9.480351798412845E-002
 -0.160690185632685       0.475603301226325       4.972003537755509E-003
 -0.287544494400000       2.609152843336314E-002 -0.473274280452273     
 -6.569776182799077E-002  0.450579160350507      -0.864364924859441     
  0.668195078053425      -6.584087486523509E-002  0.229329119950577     
   1.28866904173915      -0.110301602881218       0.817034292765018     
  0.103024901268225       0.490686527411775       0.401095697323133     
 -5.874677271666259E-002 -0.185009494564547      -6.890399131379470E-002
  0.646761445433481       8.997590744944173E-002  7.993922885000646E-002
 -0.466351556628377       0.392077649705261       1.769298952280261E-002
 -0.256572869711983      -0.496306940505463       0.501305255686216     
  0.122385654119045      -0.369819094291189       -1.16822167072297     
  0.146208639180730       0.704141249639713       0.649848582397381     
 -0.241825099357979       0.599065363735781       0.893926090611694     
 -0.268583620346491       0.105803803481569       0.400002002823957     
  0.406812324897497      -6.789620245758764E-002 -0.227757745426323     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.0087170172734       -32.7052200825040       -27.3676869212063     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.134748792384144        10.4982437324486        13.2185669709404     
**************************************************
     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
--------------------------------------------------
  2.393562278089852E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05289557705016       0.195743589586310       0.123974544943917     
  3.430819720815962E-002   7.91066103976319       0.118417147428362     
 -2.739457399163437E-002 -2.994257635775555E-002   7.87755974846522     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.53822061155647        6.90384529029042        1.43230894733237     
   1.67134472582375        6.87497801640506        1.55809123885638     
   5.58368896268318        2.81410965576281        1.41431513346745     
   5.19637250427752        6.21538721744405        5.50015854321960     
   1.50470435314860        2.80072138539054        1.50142635263389     
   1.14913554107132        6.47020967467926        5.47082314676878     
   5.39706929055045        2.52031821923089        5.35285582213391     
   1.42015021876202        2.43283760431819        5.34130207872779     
   7.41405019721753       0.615039676273615        3.43787424521111     
   3.45267926161341       0.660291476710740        3.32463009136293     
   7.38797455593105        4.72219822990918        3.39597564756414     
   3.35737959862266        4.52280090922568        3.37667337764717     
   7.30967994949820       0.775303092773257        7.36282932999257     
   3.26538869673647       0.660731535339395        7.27145975516582     
   7.43675546640809        4.65277443247223        7.34669632353707     
   3.20703833145355        4.47046843301702        7.39887604673883     
   7.59374934288780       0.196084387973652        1.38245302293984     
   6.98192782316347        6.68451759913936        3.77123432318748     
   5.50768271081408       0.913447364579251        3.04835131203647     
   3.08808336616173       0.945092889461477        1.43072442507417     
   3.48005215834847        6.54609361022621        2.98671977527824     
   1.16582203526747       0.171714066245589        3.63422197968644     
   6.78472343125470        4.98314081576472        1.26618439117435     
   7.67491550462777        2.67383128776442        2.98489025485265     
   5.39916762322477        4.41346967460781        3.89215708941166     
   3.75464324815491        4.14291417488309        1.54174511072753     
   2.97475588512638        2.56990585394455        3.74502049280592     
   1.26777460339192        4.77995849329165        2.85322270538882     
   7.17990347804958        1.11779944433235        5.44356265848285     
   7.14309554217253        6.59667689073701        6.93984528270860     
   5.34189941474045        1.01948043754572        7.67902251016474     
   3.76171878941230       0.550825782590076        5.19882760885734     
   3.63124832410657        6.62281407035765        7.69372890433740     
   1.17917360533199       0.330174724674687        6.92227330545795     
   7.78004992325587        4.40936909828789        5.41434508580297     
   7.72802414743746        2.83731356101498        7.83769246576487     
   5.31943817929355        4.28117081255088        7.06985217237137     
   2.92068606644612        4.91944970539731        5.43485505538147     
   3.04581586927206        2.60548329094170        7.04884630678144     
   1.32659136989335        4.76184379607134        7.64208110859075     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.341555432104     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.478407090632814      -0.457184323736404       0.327333564244256     
 -0.748894626152494       -1.68084736483709       -1.00470294086403     
  0.894942254659807      -0.158260318834786       4.363047660734655E-002
  0.179130243483216       0.944803586228373      -0.120750462402063     
 -0.528071064814117       3.991525173933010E-002 -0.659614858453517     
 -0.511870155100442      -0.740536794430619      -0.217001751076632     
 -0.671227378021072      -0.214703537556514       0.193983482770222     
  -1.83371381358930       6.840256828139229E-003  0.431344409205899     
  -1.49912724064833        1.27826985730028      -0.538444458346424     
  4.737863164335656E-002 -0.185104511820674       0.257698794026425     
 -5.335240604902691E-002 -2.630652798057848E-002 -0.103018743106144     
 -0.340290248769477        1.00288220959368       0.639493420441701     
  0.555632907209033      -0.350134253279607       6.422542247020613E-002
  0.864865309663174      -0.211885789625247      -0.288926091957070     
 -0.735961202049435       0.537963551610962       0.584136513659186     
   1.52410850571291        1.49114635405162      -0.121914432331322     
  2.396847709170341E-002  0.789457493027025      -0.273239980237678     
  0.271918922343417       -1.00029906563584       0.309976431942481     
 -0.187779039338547       0.429521801548996       7.229559468633151E-002
 -0.260198474477268       6.940835050130072E-002  0.241222250053016     
   1.06581628391680       0.317478792054635        1.03851334843514     
   1.12928449061177       0.450872713445701      -0.263475282905231     
  0.798889651377708      -0.262917405915314       0.624495496852972     
 -0.292894260619380       0.201819635125951       0.621518285937111     
  4.992828662942843E-002 -0.257167261894263      -0.405985099915481     
  -1.16542313170002       0.380076785431096      -0.544110372195348     
  0.843121505696316       0.217213308220195       -1.00434159826659     
 -6.858576224388638E-002  0.154995695812235       0.508020741936609     
  0.181412168659149       0.220472534008059      -0.126536962516250     
 -0.498908467217235      -0.657455222689816       0.208339306374807     
  0.968506114287380      -0.202547830946846      -0.551614123567675     
 -0.136831616070816      -0.807066723007892       0.823829917695972     
 -0.260418256938072      -3.237210815410477E-002 -0.322787124839008     
  0.772281797811485       0.294868095056492       0.398195679439665     
  0.231937282719007      -0.237088698969990       0.925170043840745     
 -0.300051857977080      -0.510039712291044      -0.516648528206263     
 -0.181150775285728       3.633862324581587E-002 -0.772615677273002     
  0.651988677932870      -0.265937606115282      -0.887720638261738     
 -8.356016999375242E-002  -1.01241398307362       6.552164581147991E-002
 -0.176787239906624       0.343882427063303       0.345858172570967     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.16081629327390        25.9619005653599        15.9702003571717     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.7285226169290       -5.29112765439045       -2.78169601435578     
**************************************************
     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
--------------------------------------------------
  2.398327933461825E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06278267860259       0.203407994836201       0.119766792503309     
  3.431232727536537E-002   7.91341508444917       0.120716221986508     
 -2.742246454397596E-002 -2.997306104401417E-002   7.88557993131555     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.52852071541097        6.91159836576253        1.43752644018388     
   1.67246656481673        6.87645657358037        1.56666346190916     
   5.59851286843122        2.82476963792006        1.40027465251928     
   5.20600812016463        6.22941743874544        5.49412236855247     
   1.50801322357484        2.80462389555358        1.50590002668668     
   1.14440630940937        6.48286511798044        5.47738662076865     
   5.41341491044765        2.53232033579664        5.35684765061562     
   1.43260731469124        2.43377948386879        5.35347171271366     
   7.40401575188078       0.628959467834578        3.44928177721244     
   3.45720728162902       0.666173032277318        3.33356737131323     
   7.39101891497183        4.75074943151596        3.41646989703137     
   3.35561601571977        4.54221704819668        3.38297864143785     
   7.31157425744131       0.780454180426359        7.36152874082465     
   3.26576568881800       0.648057873842194        7.26619847477331     
   7.41638692728477        4.69056675064648        7.34975991436459     
   3.20121727712696        4.47470577563626        7.38967096551246     
   7.59473110223744       0.214805291814456        1.37172554038788     
   6.97695971289759        6.67874550368055        3.80189476868551     
   5.49239940739734       0.944000335987607        3.02598281096276     
   3.09847241893163       0.959839569491190        1.43300060645634     
   3.47429253928027        6.54441762682942        2.97301262861592     
   1.15551399984156       0.226490319041250        3.63923932015281     
   6.77620913898815        4.98621903049907        1.24999943222754     
   7.70215281732712        2.70376206002314        2.99009005779434     
   5.40988946778511        4.45448625089587        3.89631451705219     
   3.75384704194574        4.17587579282122        1.52161367074159     
   2.99370657740769        2.58483506733510        3.76872154508454     
   1.21844038312224        4.75030260336855        2.82707797025686     
   7.18370336410374        1.11351348920754        5.42461760430488     
   7.16300269431405        6.60733462403435        6.96277212571128     
   5.33362687758415        1.01272369554527        7.68064359091478     
   3.75673295539641       0.515839429506709        5.16985859166716     
   3.62694217524150        6.65418945879729        7.70284337850632     
   1.19408586835106       0.297792774282623        6.95101028511543     
   7.78326832392156        4.38678335595525        5.47711313871492     
   7.72539303616467        2.81987287236198        7.82693510669754     
   5.33405328250612        4.26355225822508        7.07047919907691     
   2.93957325502719        4.90426275542998        5.45635044198151     
   3.03762202972347        2.57934171894229        7.03224926644056     
   1.31928068544224        4.77111453191974        7.67300909019366     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.403867597161     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.349093001786790      -0.437464688763482       0.245031344030730     
 -0.940726041929879       -1.51530326755138       -1.17981598698310     
  0.768631533450430      -3.285509446096410E-002  6.976950544645671E-002
  0.104753065190929       0.887319879511313       3.185035082387895E-002
 -0.650614188445947      -3.623589771640431E-002 -0.799916406760869     
 -0.423228173419872      -0.763741375519282      -0.131369839942013     
 -0.720134746920597      -0.107852469519725       0.114530460302854     
  -2.06371199739860       9.421423114222414E-003  0.352030338505132     
  -1.28358345594506        1.35708316987291      -0.764301218436692     
 -4.105172216252147E-002 -2.035074410538299E-002 -0.191492619403201     
 -0.140744959879926      -0.464335144724252      -0.211104310713976     
 -0.258346999433100       0.690059865957970       0.436974143009844     
  0.643184962068830      -0.309596133610266       0.170598766192799     
  0.850054982702757      -3.095274068898454E-002 -0.110947436225147     
 -0.329144951657558      -0.298808648982202       0.872862636704736     
   1.45458321661642        1.24320216035978       0.153827282142644     
 -4.021173723107715E-002  0.654750389232700      -0.230141724862927     
  0.388712655650306      -0.759409819963660       0.216546315886201     
 -4.994435764053519E-003  0.235293652468617       0.240553200316645     
 -0.275606966761954      -5.063515451263726E-002  0.363403619511906     
   1.01442402723758       0.299731513754722        1.21462940549942     
   1.17665305617721       8.780850020178263E-002 -0.196831037964703     
  0.666498574187610      -7.664716777807686E-002  0.695560520331514     
 -0.606276905340560       0.226492272661969       0.669636936133683     
  0.203006381689765      -0.426968772876853      -0.317162077067739     
  -1.11263201994087       0.232878615460307      -0.569766019704217     
  0.911898032965351       0.311661219924134       -1.10608434469015     
  0.154719203245097       0.619305091719111       0.754074172475723     
  0.135338308864867       0.158413838797089       0.275526021790774     
 -0.626348744979503      -0.506356248498908       6.443653723178510E-003
  0.976288154347178      -0.190621658596329      -0.660681715669861     
 -3.703234389046053E-002 -0.770647267091855        1.10810685011732     
 -0.174145369232616      -0.176896476542158      -0.342953284359291     
  0.648913246979669       0.356074308373023       0.228774104887974     
  0.229349313634026       1.098184810789644E-002  0.360772908601501     
 -0.317487326784382      -0.191415354440670      -0.433856335856601     
 -0.282208939068650       0.246055454048909      -0.819289986551628     
  0.390077682027389       1.450518501998060E-002 -0.877634221852735     
  6.961311117193947E-002 -0.840030425144073       0.191159794333428     
 -0.110265115087005       0.356886872314318       0.186167501476032     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.80311024220270        20.3766441266875        17.2284870436207     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.8636308598536       -2.97732000419824       -2.76469456174283     
**************************************************
     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
--------------------------------------------------
  2.398327933461825E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07415841028775       0.207837728213452       0.112529766111188     
  3.432060458892390E-002   7.91566848284203       0.121182093992108     
 -2.745397052789593E-002 -3.000749743758954E-002   7.89463976452398     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.51877198974817        6.91574232095842        1.43865910771717     
   1.67165053562906        6.87472540685287        1.57171736924944     
   5.61588315747604        2.83321607252688        1.38421024014976     
   5.21670991482085        6.24261405680356        5.48474477867521     
   1.50978836183848        2.80791080032965        1.50730236052206     
   1.13933951062394        6.49392312569320        5.48332222629979     
   5.42893416810862        2.54237844105741        5.35958017094241     
   1.44300907408365        2.43398364631781        5.36615673187844     
   7.39040158955840       0.645499494197411        3.45422162612810     
   3.46103214108398       0.670554191828404        3.34184639920393     
   7.39451019114204        4.77246479282055        3.43272261514648     
   3.35326666343518        4.56448256019697        3.38999307621714     
   7.31866162355113       0.781710830467725        7.35889497381987     
   3.26811678843793       0.634091008009421        7.25906020308207     
   7.39586160939490        4.72486944661612        7.35418048276651     
   3.20176319033702        4.48160502340464        7.38007158942294     
   7.59497350202428       0.237209576340411        1.35501202553289     
   6.98205954101332        6.65561429219389        3.83022044927238     
   5.47556575486415       0.973930181428491        3.00594495952306     
   3.10711237743521       0.971040412815917        1.43691638669489     
   3.48339245893869        6.54327170030257        2.97214716933261     
   1.15872634790922       0.281575720770385        3.64271232697956     
   6.77922859301119        4.98527201017471        1.24699039237129     
   7.72231773922218        2.73352829908630        3.00705634862685     
   5.42281876661497        4.48667597328547        3.89169539667307     
   3.73911314566373        4.20846166691689        1.48992535548232     
   3.02271503925329        2.60559744008764        3.77598055040910     
   1.17308709399335        4.73192166635150        2.81456304088445     
   7.19276267272001        1.10711591062569        5.40665780361419     
   7.17507257276634        6.61101280561305        6.98601175989188     
   5.34055093637565       0.999440343667709        7.67342769718791     
   3.75181332112968       0.462596734839375        5.15644139511001     
   3.62065322065099        6.67977851173810        7.70739997497971     
   1.22042419812579       0.269203954311769        6.98713491278169     
   7.78863448761352        4.36185177692187        5.53429989268902     
   7.72074657009435        2.79262064039351        7.81269389672368     
   5.34453644495618        4.24918722993518        7.05367262219004     
   2.96687594868461        4.88595962028838        5.46313061749732     
   3.03296061150242        2.54022872750367        7.01697914852792     
   1.31053978581627        4.78715207335078        7.70495361594424     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.523733809991     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.243877062146550      -0.432621304909475       0.156742265030389     
  -1.00533922798161       -1.36543863126961       -1.24660261028167     
  0.549202164717896       9.776117558479792E-002  7.024938048315624E-002
 -1.095127921209175E-002  0.820750760166982       0.141560415026309     
 -0.722804350974582      -8.057789585771682E-002 -0.852142472384484     
 -0.305641696883400      -0.760755873287539      -6.013826619783602E-002
 -0.759231021292155      -8.764561293430166E-003  3.887257558521465E-002
  -2.13828138631204       2.709091585075247E-002  0.147803961616635     
 -0.807675208375778        1.27223609564961      -0.909565946074259     
 -0.156883036198241       0.101358556912722      -0.499072173871888     
 -0.241503100655187      -0.916162291136135      -0.297047485961733     
 -0.128270810358927       0.368420988451218       0.198186094284599     
  0.710120141760752      -0.283953525935407       0.245780164580889     
  0.867559621993429       7.179337924807709E-002  6.776943058674696E-002
  9.352244396021145E-002  -1.01050598767906        1.12319319979111     
   1.30202645218609       0.961977410358278       0.411845814424807     
 -7.978344251088695E-002  0.499058767776675      -0.114324214233801     
  0.513449221048756      -0.266895635569165       0.103508629383835     
  0.188274708473571       1.642201611900434E-002  0.399847833695040     
 -0.276723584376509      -0.161465296950531       0.391213127082666     
  0.871169019863232       0.325513253583437        1.21449321196067     
  0.985204851063203      -0.216272994272222      -0.165888364624985     
  0.462674939319656       6.818800570808449E-002  0.674952453907522     
 -0.818509408861862       0.247914578964799       0.602876762045418     
  0.221840402017837      -0.596557480589658      -0.255062441134018     
 -0.952573081619204       7.692258870450552E-002 -0.426320134551496     
  0.837017470958595       0.269322776411106      -0.999765497778844     
  0.499123664648032       0.974894394412121       0.892761070370186     
  0.112363327304745       7.493485596425277E-002  0.646573587704893     
 -0.665463262911178      -0.222171200742045      -0.175035200670053     
  0.864777721057816      -0.142510945842435      -0.668243084503315     
  1.951813876853217E-002 -0.606704420852215        1.19784435876609     
 -4.851686035051463E-002 -0.355105698032200      -0.286038388760981     
  0.405480134878014       0.359520063380792       1.757097746914027E-002
  0.243847137249270       0.220837565246078      -0.216891017063117     
 -0.310324310241403       5.619593014971726E-002 -0.287788472012867     
 -0.300861151163880       0.402639616096880      -0.688453702263745     
  7.637721294622746E-002  0.265408127804652      -0.874497199793104     
  0.191967634404431      -0.476342245920509       0.282938593265118     
 -4.386309146938852E-002  0.316152566551190      -3.362592808484906E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.38429950454322        15.9618145502244        14.8441762427387     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.5002101021995       -1.63344303458363       -2.84679966024728     
**************************************************
     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
--------------------------------------------------
  2.398327933461825E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08605516208255       0.209589274614850       0.104800806396221     
  3.433070084961425E-002   7.91902094332567       0.122516124025701     
 -2.749073298332773E-002 -3.004767921333780E-002   7.90521114407056     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.50883587047242        6.91929722922242        1.44061941529578     
   1.66870734205161        6.87199006845030        1.57466490591640     
   5.63494717918667        2.84070380451955        1.36782060516862     
   5.22714126633761        6.25729512540338        5.47727505946608     
   1.51101318976556        2.81171787886186        1.50735652504790     
   1.13298388210752        6.50450607407617        5.49059692521594     
   5.44384821883453        2.55053483376082        5.36318405410925     
   1.44991546004798        2.43355336354914        5.37936751802051     
   7.37229885625695       0.666540277736016        3.45579514184693     
   3.46318478317777       0.674458952004705        3.34990030886544     
   7.39744075773951        4.78926851940663        3.44860396807320     
   3.35029745804646        4.58769165801225        3.40036779407557     
   7.33026272746045       0.779753332712122        7.35870720115759     
   3.27481614263393       0.617546491675860        7.25127504146873     
   7.37580911579312        4.75515745546331        7.36451503643061     
   3.20965693050722        4.49207253056622        7.37379274581425     
   7.59397227842927       0.261429364345709        1.34182382786688     
   6.99608531814282        6.62822744530481        3.86082791160490     
   5.46179653847259        1.00036559233381        2.99182696045384     
   3.11281521221238       0.977598117450775        1.44447681686938     
   3.50286906494768        6.54474015622296        2.99011597606720     
   1.17342414831006       0.335234024591254        3.64524815314714     
   6.79365011396870        4.98416794447179        1.26151994260871     
   7.73239967266152        2.76754825957197        3.03399308740877     
   5.44181697185542        4.51211687714309        3.88077188014177     
   3.71479946290075        4.24260847752490        1.45146758075204     
   3.06469331742333        2.63309486006740        3.77111669636368     
   1.13684450365958        4.72793681552291        2.81851665183867     
   7.20754418423398        1.09883570632838        5.39679115812643     
   7.17677538641420        6.61386128720680        7.00898833902483     
   5.36094326088036       0.982372027012800        7.66092136646733     
   3.74765126641710       0.396794336257869        5.16027488858981     
   3.61403432017956        6.69715136773080        7.70975816589734     
   1.25664145071021       0.245497514973799        7.02538860479727     
   7.79869814901788        4.33516485941610        5.58385602603524     
   7.70838337777699        2.75946628356488        7.79661993778597     
   5.34816251117865        4.24254199018484        7.02605412504375     
   2.99740554530815        4.86925698515403        5.45609837022087     
   3.03284773960092        2.49308736604624        7.00814654419075     
   1.30512105496507        4.80993567407406        7.73722416688651     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.651287188986     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.148032518862580      -0.432207592614004       9.974659757973460E-002
 -0.963606950593309       -1.23293859582348       -1.17794873100773     
  0.295580316100120       0.200627867530203       0.123661143942750     
 -0.132025101113466       0.737980562064561       0.145018774661901     
 -0.787660610640085      -5.259862323759270E-002 -0.750121727811647     
 -0.185921776857699      -0.720842309634526      -5.501676354970451E-002
 -0.749248258793588       7.052691405524886E-002 -8.332275136668837E-002
  -2.07146244070652       5.993591245036121E-002 -0.149103364497341     
 -0.163425246733771        1.09917529975477      -0.987187118855220     
 -0.260916754109395       0.156883676087658      -0.556652162536353     
 -0.302016452907140       -1.34263513269658      -0.377753132779977     
  2.946466427537606E-002  9.992276642992219E-002 -2.573591225543283E-002
  0.747065196267475      -0.291636335717462       0.298897303643880     
  0.897861043328252       0.109035383590775       0.220836039853904     
  0.475191399697828       -1.55397642995439        1.22875231350966     
   1.07631366384612       0.724526885563474       0.540428620976641     
 -8.003699281858631E-002  0.346546832401262      -9.741742307843713E-002
  0.601013455100787       0.312870818396939       3.121101956649083E-002
  0.296669791107070      -0.168231505360631       0.514356260974056     
 -0.255538352510723      -0.244758525676873       0.326207014702135     
  0.661495716829869       0.369155593373820        1.03010811855422     
  0.684266629024506      -0.439866438455311      -0.149076203860940     
  0.223004200875658       0.153655106337083       0.450086954744998     
 -0.887215791944981       0.226771323178862       0.422822830826849     
  0.116979991792099      -0.749732655767414      -0.175893191380733     
 -0.723646182633213      -8.721094328301698E-002 -0.229053825346988     
  0.617329268997111       0.120282342331774      -0.753110982521978     
  0.878393866285676        1.16331005187665       0.888031713091247     
  9.674689368323795E-002  1.818390733676113E-002   1.00939968856973     
 -0.613141012313632       0.144619577942114      -0.278944916804356     
  0.652177997793818      -7.421062921679138E-002 -0.589541554652038     
  1.259069592314351E-002 -0.312518292801709        1.05295992246692     
  0.113431919434470      -0.539583452328263      -0.155927470125040     
  5.025218703808997E-002  0.334504675735738      -0.170539251562656     
  0.240179345146182       0.410411837273998      -0.567708509146148     
 -0.246872554191428       0.208413339107833      -9.327474311110680E-002
 -0.295051389879450       0.512553180336471      -0.382487523416446     
 -0.218216865270040       0.433280690417452      -0.708429908336542     
  0.261545740829934       2.461652636339096E-002  0.311707916775719     
  4.766164465463066E-002  0.206709058657161      -0.180517920035023     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.4713294965802        12.9675516017387        8.95338892319012     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1001751478560       -1.10622400509285       -2.67891883727514     
**************************************************
     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
--------------------------------------------------
  2.398327933461825E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09701563924116       0.210634175912064       9.677935153636799E-002
  3.433722060116709E-002   7.92251465337033       0.125062689449067     
 -2.752896186080439E-002 -3.008946380481103E-002   7.91620420665892     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.49836533138993        6.92260253804698        1.44345965818802     
   1.66425785006399        6.86878466523362        1.57528021718174     
   5.65422884367952        2.84721130253240        1.35112172037342     
   5.23670691967088        6.27157270882361        5.47170079811970     
   1.51215027877414        2.81522650285698        1.50525956823793     
   1.12683251786521        6.51342193919332        5.49884859241511     
   5.45647649700389        2.55842213602257        5.36668631587904     
   1.45336088744316        2.43348332543358        5.39358650715637     
   7.35268183661210       0.691330589202250        3.45465916603395     
   3.46301772316005       0.678706219542644        3.35548232916437     
   7.39759075294602        4.80072449028147        3.46231712013338     
   3.34622465634490        4.61006063416787        3.41129184687412     
   7.34440998296768       0.776175604523341        7.36008415572383     
   3.28690679295339       0.601523640374739        7.24456723290618     
   7.35642247847027        4.77915308540388        7.38064224829046     
   3.22205011179377        4.50561978060742        7.37117732115928     
   7.59046085868214       0.287374013885965        1.33622558289397     
   7.01516642728106        6.60446741086812        3.88957094217686     
   5.45650686880633        1.02323571437085        2.98176083262398     
   3.11609295307939       0.979552086912409        1.45599221216103     
   3.53042068969677        6.55122231740026        3.02546090510755     
   1.19882121990845       0.378080031305879        3.65207406934662     
   6.81209576462513        4.98291255005875        1.29186671298354     
   7.72887986210198        2.80788304272444        3.06908996736530     
   5.46161578482321        4.52755094236267        3.86557821305727     
   3.67678170818622        4.27690590974767        1.40726270133123     
   3.11550299014827        2.66456232107288        3.75593010423374     
   1.11301071959249        4.73944079373451        2.83810864758843     
   7.22577237650174        1.08945979963595        5.39867806280914     
   7.16976184542855        6.62343220856699        7.02600711257782     
   5.38564090903596       0.960873851047314        7.63927014959895     
   3.74637370264300       0.326259839642729        5.18017863549286     
   3.60510773598923        6.70670063597563        7.71368344880472     
   1.29399751671438       0.228143378117546        7.05726650471245     
   7.80884001209284        4.31070952029583        5.61933623761687     
   7.69030719454013        2.72719699079365        7.78292546196188     
   5.34440294342726        4.24374817051157        6.99163599445455     
   3.02548121978840        4.85861539719032        5.44107977841506     
   3.03808654046169        2.44537444393940        7.00861378017818     
   1.30070473819188        4.83437612002726        7.76905822028233     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.720584686715     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.027913423847479E-002 -0.419849956748828       8.235208863421706E-002
 -0.843738327442633       -1.14435769444910       -1.00085337858020     
  1.318107664561874E-002  0.256903518814850       0.222625732294584     
 -0.231307188904534       0.643327687080650       7.851698886637305E-002
 -0.820967758236476       7.322550967856045E-002 -0.522267638707719     
 -8.589493055458540E-002 -0.685539922257751      -0.107496325164422     
 -0.697773270409260       0.101864786678734      -0.245049845688861     
  -1.89845866726179       0.105634109039904      -0.454394331729666     
  0.458940690668868       0.874798102824842      -0.966335960576982     
 -0.306958910092956       0.137231287094614      -0.320090828546234     
 -0.266041144428589       -1.64420544700390      -0.428551411894549     
  0.176147401381401      -7.452430803997946E-002 -0.197854712168609     
  0.719589401018424      -0.345904815512893       0.319092910242125     
  0.918173619247139       3.184983268404390E-002  0.307963667519985     
  0.793871290932186       -1.82740518221896        1.12180118567121     
  0.799134691846132       0.587436117305318       0.502192891823737     
 -2.751696073360869E-002  0.209619494821046      -0.110267512162405     
  0.641111197545722       0.920007164212908       4.208336880506713E-003
  0.271241913862068      -0.297483901727676       0.576208799382815     
 -0.231244638916095      -0.280555107305676       0.164508924247776     
  0.429302737464315       0.396564929411818       0.691744589150354     
  0.375170505780268      -0.525904124749608      -0.164912288755595     
 -5.994970862640854E-003  0.197165796416626       2.988546788966789E-002
 -0.798522832447756       4.049976061931508E-002  0.167280497535288     
 -6.858936349069363E-002 -0.841006023446872      -9.820999067961259E-002
 -0.411936810969588      -0.261998126082148      -1.453534118954786E-002
  0.296828188720950      -0.120994325926708      -0.448769714517483     
   1.20582529049274        1.15943917285628       0.771199342222645     
  0.104514274105155      -1.882086676063369E-003   1.16058735119702     
 -0.485393745011187       0.401456503317549      -0.254352609811132     
  0.427268043173486       3.378955849941884E-002 -0.410187739671330     
 -6.854867835120458E-002  0.109274863964768       0.702414972566527     
  0.293078637371162      -0.720928815885293       1.951052364033844E-002
 -0.345988184499482       0.324735561757967      -0.276241321819355     
  0.206924583660614       0.586794173977058      -0.605291000574734     
 -0.151416141882329       0.284254922981962       9.713560930538526E-002
 -0.274230386480191       0.570688940292072       4.396591845043520E-002
 -0.471796076313080       0.492824802122297      -0.352670439469398     
  0.253942163447685       0.600935458832581       0.252533545790624     
  0.146662126037568       5.652031689001462E-002 -0.340759174469107     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.7391153651324        9.88441980320300      -0.795198186663623     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1864967966421       -1.51489468716191       -1.90111358261525     
**************************************************
     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
--------------------------------------------------
  2.398327933461825E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95214761831986       0.114077058931005      -5.244886201947408E-002
  3.425256743427088E-002   7.95544078805372       0.191276846894032     
 -2.739756741736500E-002 -2.994584820572186E-002   7.87842053537177     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.41212967643075        6.87195052969713        1.56290862171732     
   1.49218383018995        6.67576477603436        1.38822767799790     
   5.44839419821549        2.86711400634646        1.50593601510070     
   5.11093365572328        6.66239970738901        5.37328114675374     
   1.55451265413393        2.87356421628753        1.33836090247438     
   1.06190930022965        6.42391053375676        5.40061428070325     
   4.98913676694205        2.57097517753386        5.25131033329353     
   1.03597073411690        2.44031317644243        5.35048988522399     
   7.17709763019603       0.688880816719404        3.25297624283307     
   3.22722436464364       0.730636889995475        3.31011976511387     
   7.30348398610717        4.67655823441869        3.21218890100349     
   3.31949525769398        4.78161254104933        3.37928066986357     
   7.13786462872754       0.756813955788820        7.15162187332118     
   3.30902618472275       0.690341118947092        7.26671905930405     
   7.26217807395726        4.74000018582816        7.17392023742070     
   3.40696767589240        4.79094599577594        7.34188964723280     
   7.56561944711093       0.381470093806804        1.25078635283854     
   6.84808657990356        6.80845142848348        3.63547468359592     
   5.25656383205788       0.884252022024606        3.05900744300355     
   3.05903699884746       0.999057383942673        1.34288158080231     
   3.68028692758912        6.87207765845069        3.28337232615168     
   1.22300031325418       0.450273421673461        3.58550152289503     
   7.10426675420977        4.92598888665558        1.35070737268651     
   7.45896561238124        2.57734273664181        2.88915990593511     
   5.27055456363167        4.44856259609883        3.47841212701028     
   3.53277903952958        4.54938014772415        1.38447065470143     
   3.04993271759876        2.60306587220668        3.68252821076540     
   1.37646342376387        4.90014946622779        3.10074786555748     
   6.79793444729929       0.993788447849692        5.21200529880144     
   6.89706621319024        6.61455659884065        7.01636814753850     
   5.17594798530650        1.13665446958780        7.52180414248437     
   3.59771944899772       0.401486149446743        5.24076313177066     
   3.55425482162364        6.77031545081066        7.75992669179358     
   1.33968061316522       0.378440685142864        6.98176286652893     
   7.72545448924277        4.54511087982208        5.10108970534573     
   7.56981311851494        2.89516640733207        7.52808637706361     
   5.36891904101781        4.45019459318103        6.90558205144613     
   3.14002991790035        4.93556261148222        5.36166656645789     
   2.94611026574318        2.52770486420488        6.92849662121871     
   1.14508475023866        5.00197397814980        7.49596242430208     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.349587220495     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.323803590030666      -8.581677158633953E-002 -0.396823348033070     
 -0.386030698100829       0.866114363273242      -6.833855227373252E-002
  0.181305342407000      -0.161110317892071       -1.14980676109513     
  0.690941433118351      -0.961625987864102      -0.114091105659547     
  -1.00456111197683      -0.359603446921400      -0.242795263647186     
  0.659958166827411       0.630095001465926      -0.115736735316429     
 -0.385132014259617       0.698108315598899       0.598478215181562     
   1.04779591947182      -0.373599821490012      -0.147500364867083     
  0.943918530506707       0.640187146478004      -0.525707076002629     
 -1.249806255529396E-002 -3.256166131823433E-002  0.177239899670605     
  0.177426497474317       0.402091857120376       0.716456761723203     
  6.235865188218007E-002 -0.516821607084312       0.336414101835915     
  0.737367124939766      -0.179588367248663        1.01644624244049     
  -1.11503187499013       0.339243367087618      -0.302043126142918     
 -0.968003420977778      -0.209194339725706       0.695530396062470     
 -0.491433294774750      -0.833435501682970       -1.09385748520290     
 -0.765502758651506      -0.276193474169634       0.364711056972362     
  0.737415570768687      -0.983542940940367       0.223587105416893     
  0.257178489312915        1.13578079824007      -0.702145927859960     
 -0.421692402132523       0.180648588726337       0.151725230049994     
 -0.715699844165275       -1.28336915162015      -0.899332365137181     
 -0.380545093990410      -0.513008848263713       0.473228664451790     
 -0.797200650534317       0.493770922292491       0.380163406428227     
  0.167543205718969       0.709356285687150       0.327379418643483     
  0.245742385715476      -0.129935257527016       0.250169432524315     
 -6.934112816700901E-002 -0.629841204065563       0.463512637781539     
 -0.262143132842269       0.161053544599748      -0.357987929945492     
 -0.167105522429496       0.235148462234273      -0.380567607269313     
  0.745617150372473       0.374865698107596      -0.277640004167485     
  0.266283374741756       0.652255245682872      -0.232955278798670     
  0.756836224618352      -0.322124430512806       0.158451124501558     
 -0.337986149528879       0.822935715596554       0.628945994773720     
  0.330500678236833       4.624365005437798E-002 -4.848226252998210E-002
 -0.826183695327573      -0.319612819513929      -0.415763327502770     
 -0.495832697260815      -0.390370196269980       0.578874617103607     
  0.351336047876156       -1.12800462582027      -0.385674180162884     
 -0.464677409892574      -0.433226713481580       5.832310132876355E-002
 -0.285851332493411       0.639552410633802      -0.132747716399937     
 -0.131558870031485       0.909069415908680       0.123908056959326     
   1.82206739210415       0.143539091707687       0.277758001033202     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.29026102990191        21.4316966713639       -3.74054011126453     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.79910882747695       -13.2254054447190        12.0252101813610     
**************************************************
     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
--------------------------------------------------
  2.388841176944764E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94883013119366       0.105927605221788      -5.129560431552796E-002
  3.430082132720218E-002   7.96337015932731       0.187389449061675     
 -2.738155489358690E-002 -2.992834633779752E-002   7.87381598803290     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.43112283648708        6.87329850675637        1.55696067732496     
   1.49664085056236        6.68327576905308        1.38166175029949     
   5.44339946831863        2.86907668443033        1.51560251977860     
   5.11981324283692        6.67447210130732        5.37618553989596     
   1.54767498567376        2.88118511920820        1.33473317757988     
   1.06734157767415        6.43156080911031        5.39453028595287     
   4.96904376898951        2.57722103641446        5.25605280912902     
   1.02655847304333        2.43292628868439        5.33647767225014     
   7.18416599716683       0.678336402538455        3.24313654691268     
   3.22380919677116       0.742188692796042        3.31217730406040     
   7.28714321663967        4.66618598864706        3.21653955548759     
   3.34542986557117        4.77935631315039        3.36210761677290     
   7.11723960608366       0.737315083401964        7.14269177797344     
   3.31841829242336       0.679157934006819        7.24887921914483     
   7.26415589234659        4.72135167875048        7.15042546625946     
   3.39470496890015        4.79717922648793        7.31853821662618     
   7.55778005739116       0.369285125712901        1.23557457887052     
   6.83699982685543        6.82534616101548        3.60461836211495     
   5.26298079790954       0.876329156420417        3.07582438407122     
   3.04579540356188       0.942298243807121        1.38565094148431     
   3.66697139311862        6.82461202045603        3.28940802760365     
   1.22129929228067       0.471460105200130        3.58993802505101     
   7.07468451681393        4.87828714689986        1.37725366826847     
   7.44082992257732        2.58383015041315        2.88927791536609     
   5.28909658484356        4.44953829359276        3.45657355614253     
   3.52110599814771        4.53832564175022        1.41283039492794     
   3.01298789752494        2.63568626749979        3.67185599952768     
   1.37296015702408        4.93983217701393        3.14472027717943     
   6.75244178580161        1.00873200144911        5.23695075667589     
   6.89811787521487        6.61367248256160        7.04735205584095     
   5.14908208596520        1.13795723236374        7.51143057521541     
   3.55708165877803       0.371147353751466        5.23716537017736     
   3.54988492951386        6.78331908374604        7.71335049988381     
   1.30416567623892       0.373609505338493        6.98320455295448     
   7.68540418733746        4.54869292881527        5.12858611577664     
   7.56231769060567        2.93326340482446        7.52495505878476     
   5.31269477764467        4.46124778679402        6.86483467094336     
   3.14178674330455        4.95087198872398        5.32587929048967     
   2.98769654671756        2.53399067915406        6.92043538495463     
   1.16788542609492        5.02021338330835        7.48024711164918     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.246227817181     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.125581204720045E-002 -8.862154332116809E-002 -0.360452826204219     
 -0.285839980603731       0.917666785752068       1.831500271915498E-002
  0.134375264883243      -0.268615153438253       -1.21342051836385     
  0.529675003082130      -0.926895095488401      -0.245973898709566     
 -0.862779576680643      -0.471914705515564      -0.147854730966203     
  0.816614290535403       0.590526418216590      -0.234242817005349     
 -0.397829918464852       0.730374451705147       0.567058038294463     
   1.03350352052330      -0.298398677402175      -8.945031314378860E-002
  0.757955483718850       0.989112818390412      -0.403874499651803     
  0.108773940500671      -0.733850808322623       0.202863341384007     
  0.457222029417680       0.490685681993129        1.03842673002336     
 -0.401498892390761      -0.301096098884325       0.658770074713238     
  0.795590509394410      -0.116596276767990        1.15626267688311     
  -1.58470709433134       0.463583279837677      -0.129903866061881     
  -1.30388145751589       0.475447020855913       0.832623590260544     
 -0.531329220094960      -0.877240471647801      -0.863170700113305     
 -0.771549619782110      -0.173924634133146       4.820693329058427E-002
  0.798604202945122       -1.31843583851557       0.393667375795575     
 -0.251752175321736        1.15266378771177      -0.765697009643352     
 -0.533869140519059       0.447209797628115      -3.416742686095085E-002
 -0.578374835956841      -0.475504467353710      -0.930237502896581     
 -0.267986942429911      -0.515449078116946       0.513171634895078     
 -0.641109390606632       0.664720280703525      -0.109401651602271     
  0.350809584277469       0.568365966154372       0.368175916336377     
  2.873945527845990E-002 -0.210195160674023       0.388177756243853     
 -0.108894388758429      -0.546262448518813      -1.762779590634588E-002
 -7.348989835373036E-002 -0.103827508741568      -0.340669402509974     
 -0.220300270742799       0.117315580133207      -0.600634628275278     
  0.946848385174950       0.236057609275232      -0.103146278913587     
  0.166793929289925       0.423296066894899      -0.321973961266163     
   1.40221986051309      -0.324514452055684       0.262082393958995     
 -0.288377996714484       0.992478682714609       0.182055607774829     
  0.416805845713609      -0.226475180148873       0.170428495866696     
 -0.768575596548426      -0.110604136362309      -0.498063445073250     
 -0.388627563984298      -0.435288357269616       0.253786225485454     
  0.429800263213593       -1.73452867167164      -0.353590713437067     
  0.130833446676878      -0.351927679297102       0.279298298714723     
 -0.280096048038961       0.540346524714894      -0.104554171002233     
 -0.488256732247546       0.778264690050471       0.147195882431468     
   1.69445588626009       5.307432514374125E-003  0.357022676462725     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.173089443351249        21.7996217251486       -1.24966855978187     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.69606788692535       -11.0243547079820        11.1440582903829     
**************************************************
     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
--------------------------------------------------
  2.388841176944764E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93357447076542       6.122691844636916E-002 -3.487842829569168E-002
  3.496554471653265E-002   8.07031941936599       0.130944484254272     
 -2.731009190453804E-002 -2.985023648988490E-002   7.85326615336809     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.57613616139368        6.89914782790867        1.48750467105398     
   1.54824495728463        6.85859323293846        1.32291250026464     
   5.40139161981867        2.89814491761969        1.51082065754430     
   5.18937323805771        6.78573609723403        5.37913230484904     
   1.46385305978847        2.94134548590227        1.31422105578024     
   1.15288455876083        6.56612967732801        5.30402618722521     
   4.80449929404749        2.69283426763086        5.32804808665768     
  0.992771954290113        2.35132439761471        5.22546098408932     
   7.23097509061539       0.755205586700184        3.19265408032042     
   3.13893508731276       0.664813960233516        3.30936261183101     
   7.30560572463664        4.74011790936463        3.39013765172610     
   3.30365586717348        4.73009018090370        3.31638138001175     
   7.13666077378823       0.648942475340220        7.19988201040959     
   3.17747158788071       0.700927791932834        7.18907877540669     
   7.12376329632908        4.65436393637780        7.21250563171130     
   3.27233930537444        4.70894307725666        7.07928503483796     
   7.38954177156876       0.284727687596714        1.25809712246492     
   7.01533720697539        6.68028560317763        3.66418186592748     
   5.22873045359920        1.07757683485535        2.93763733602783     
   2.60182910662398       0.863164736061560        1.26791598367995     
   3.62785397740471        6.65078872912964        2.91245655260625     
   1.12222590146107       0.382552776912052        3.79393285107525     
   6.83677018895024        4.92100982898134        1.24691726680576     
   7.66071336808070        2.79393058647682        3.04960429198137     
   5.22601178450579        4.30724656606935        3.67234676718859     
   3.50123795193090        4.25529696910944        1.32108185590968     
   2.86372877247506        2.90444555511719        3.52058157834521     
   1.22521205747151        5.17886272739870        3.04497411897461     
   6.82512508939741        1.09619522312485        5.29513075391605     
   6.89772710511312        6.64279251400905        6.93843641559317     
   5.31161390281780       0.993536102809599        7.63690870254142     
   3.40211820509165       0.577260700416956        5.19878890603377     
   3.71598940188644        6.77989178004684        7.49424925159259     
   1.01852653748681       0.316671353960013        6.77649107468457     
   7.44525390795321        4.42796401792540        5.25184757086505     
   7.68253777415640        2.68903198181247        7.42690801149044     
   5.11172559313539        4.48428289812612        6.83220289731935     
   3.11096280996960        5.26796051343388        5.21071642617579     
   2.88018653346386        2.69981820799486        6.94578271934780     
   1.44296902125771        5.04520427287340        7.53596295534044     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.538145731145     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.48266266606969       8.942126726556993E-002 -0.826761936856275     
 -0.123972269445322      -0.610093717649124      -0.168716621935924     
  0.136664881855250      -0.309405542944483      -0.920494935071471     
 -0.439366382443959      -0.379741257299596      -0.165271484510048     
 -0.301605089591078       0.369213106167356      -0.301546618101445     
 -0.773946062284726      -0.242405764752047       0.535102820037237     
   1.40449906198308      -0.882848222328800      -0.403534316134904     
 -4.279175491444442E-002  0.510558292892532       0.932714538561866     
 -0.859326963524332      -4.801321719420357E-002  0.952678489420237     
  0.282358079125518       0.204098572163871       -1.40586693688396     
 -0.734426042983549      -0.100576785021136      -0.531978073766916     
 -0.426744473640917       0.921078053523132      -0.720181788791717     
  6.956363781372498E-003  0.868366276686215      -0.464875601480321     
  0.272186769960655      -0.382104031277269       0.297807700883690     
  0.966439354062729      -6.201560366483289E-002 -0.788942422078554     
 -0.512328001547062       0.755783250105460        1.81533470550333     
  0.971402017075089       5.666255346451012E-003  5.012148695685550E-002
 -0.663804433495148      -4.762459441787101E-002 -3.152451193537916E-002
  0.115564541313249      -0.650875065545197       0.426402050945253     
  0.682225432497170       0.239384883564877       0.177506643440571     
 -0.140404068122917       1.512500879876084E-002  0.354419052100930     
  0.470001052529254       0.165745193508838       -1.21659762840405     
  0.282472487695108      -0.275348364971604        1.01463845370863     
 -0.403183333762904       0.248795216561758      -0.457260739252915     
  0.332211040714517       0.548765409686993      -0.846180116121804     
  0.136160511365913       0.560341947687941       0.360609107614421     
  0.145996881755246      -0.725575905674112       0.665585036059317     
  0.825404807005582      -0.355097630155023      -5.691317702627228E-002
 -0.728892052847838      -0.268720931686029      -0.308709849590815     
  0.197040845145807       7.021347040751768E-003  0.345909713970723     
 -0.593798904789292       0.224847540281723      -0.260621409113428     
  0.716192517162587      -0.285946898934917        1.10387932086507     
 -0.621012695348414       0.711877244214993       0.245948999195117     
  0.911293675796245      -0.413029885441333       0.301171828476141     
  0.716704888414832       0.110345325174910       0.724727758819516     
 -0.796440857099638       0.767586424962809       0.346950701182129     
  0.224567826519710      -0.385543407125405       0.101825509078795     
  0.102763274178741      -0.474239968621175      -0.232443557019539     
  0.183150173603029      -0.630477577844676      -0.384813879463880     
 -0.447661896212704       0.192838172400114      -0.272020107316807     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.8976762074845       -5.35074188597325        10.3123182441110     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.6572175091308       -5.34456143959833        11.6361282360645     
**************************************************
     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
--------------------------------------------------
  2.388841176944764E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93742269180450       6.008902206969097E-002 -3.199603011226096E-002
  3.503422710097815E-002   8.07914548094440       0.122291476024271     
 -2.731211492965355E-002 -2.985244767897612E-002   7.85384789269681     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.58273521869917        6.90005044113380        1.47563482476583     
   1.55499619346948        6.87595075141429        1.31574577067820     
   5.39985089204688        2.90138147589125        1.49992532452824     
   5.19772134945971        6.79222374899676        5.37856648085784     
   1.45426616687764        2.95023718185603        1.31029163552963     
   1.15970704026611        6.57810552951488        5.29244195549116     
   4.79977392597045        2.70262274848189        5.33593319068213     
  0.992287355107858        2.34704303719978        5.22227563843562     
   7.22089723109853       0.769968184059404        3.20460161096968     
   3.13084842104467       0.646007253277632        3.28817335622344     
   7.31046246104363        4.75368149042243        3.40377035322576     
   3.27149150157644        4.73273177021941        3.30760040971659     
   7.16127811914961       0.663332080780792        7.19916464092195     
   3.16014668459234       0.702742741083447        7.20171767073113     
   7.11428330630777        4.64412446315807        7.23318897083018     
   3.27245619728548        4.69945904425882        7.07988782373354     
   7.43415867054382       0.287030377663534        1.29481378157340     
   7.00635533565904        6.68450716513845        3.69603176453826     
   5.24035612176845        1.06805268680726        2.93989776437764     
   2.56191825913493       0.911775333874357        1.22258903080388     
   3.64565967810935        6.68085870218699        2.87231164181924     
   1.15119916258970       0.359818997929446        3.76327524578795     
   6.85978050341323        4.92488436660119        1.23164835521435     
   7.70024834344431        2.82550128484917        3.05568859757561     
   5.21176943992291        4.30054425746579        3.70352893772923     
   3.52521144416313        4.23857491176290        1.30810138791222     
   2.87438777114885        2.88896640426497        3.52923010476754     
   1.22974161916848        5.16135444262054        3.01289625447918     
   6.82345357503242        1.08060839192712        5.26756193381821     
   6.90355833701486        6.64659036494761        6.90716048705615     
   5.28897176982581       0.976754681146214        7.65849394575520     
   3.43902784495172       0.610258666768692        5.21129906818081     
   3.72687313243567        6.80526702443935        7.48746002903010     
   1.04164448473634       0.284232308195675        6.77113073570023     
   7.47786195873575        4.40555543011918        5.29362858939316     
   7.67440007065137        2.69603426890633        7.43799520530279     
   5.12055752199354        4.46814512019867        6.84524423516886     
   3.11486598518445        5.28297091261670        5.21444157311899     
   2.84582034411980        2.68659392656203        6.93003887452919     
   1.37044194764827        5.05142558730155        7.54556967674641     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.578440925332     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.27320308386184       0.288166876455596      -0.868655126198525     
 -0.202983434895397      -0.682164966672778      -0.240789173421306     
  0.228050070301191      -0.445792158878597      -0.705312814724867     
 -0.539706028055302      -0.226565106715206      -0.173914575500545     
 -0.396600780640068       0.584909613937257      -0.277804531075099     
 -0.911750676317528      -0.415185541103248       0.667209400355082     
   1.33688773873270       -1.15243431382216      -0.544736668795588     
  7.026264703868990E-002  0.522055155575451       0.854035334285659     
 -0.584269249366981      -0.218754264612152       0.931856077614605     
  0.550336467750440       0.399124787201223      -0.980158738388164     
 -0.705607721891705      -0.278875676222872      -0.303443007590215     
  3.887187101314188E-002  0.740697101371752      -0.555350826851642     
 -0.431792999345085       0.553958367170748      -0.189943354415809     
  0.482283761536555      -0.304367473814875      -0.124455708752883     
   1.30783144506726       0.201822134626656       -1.29802927587434     
  -1.01327565886196       0.896619366624147        1.85256551542679     
  0.625515057157329       2.280537908450496E-002 -2.164968347629138E-002
 -0.505335391110295      -0.276741153935082      -0.233372655917479     
  0.194279362728834      -0.536577137392423       0.259720670702558     
  0.930318464116928      -0.145475604498468       0.375045758807871     
 -0.369278492770926      -0.179463824573305       0.450653790795524     
 -1.830482837488639E-002  0.309474943593448       -1.11435284630264     
  1.659765015257746E-002 -0.223890639389311        1.06894873155830     
 -0.650313532795059       0.121104224656418      -0.401575016036998     
  0.301146328860772       0.715995332923855       -1.11262925822369     
 -7.506444028155711E-002  0.700372151490001       0.411067686858393     
  7.438664790218437E-002 -0.494147175580488       0.542667247313685     
  0.994268643682746      -0.158330141352656       6.868003898996120E-002
 -0.523656023721147      -0.156695481427047      -0.348655357960457     
  0.156818926107701      -7.921458354512942E-002  0.565953910479012     
 -6.755452074483416E-003  0.288899836860681      -0.301168785996365     
  0.509776329866624      -0.461658207878445       0.948456442078856     
 -0.754374857870884       0.574030463858540       0.365124991618158     
  0.605213903519941      -0.156276120313721       0.299623818977892     
  0.515154241406783       0.212358533541920       0.555798578124583     
 -0.839934149344497       0.580638995138690       0.321145303118128     
  0.281555705437482      -0.252025866845892       0.275230163274095     
  4.736853038240775E-002 -0.507711583097029      -0.397333306595089     
  0.262027315705244      -0.474322676289309      -0.307697042864332     
  0.299392379231604       9.379765149071800E-002 -0.317726147875616     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.0173572972530       -5.50111908812298        7.75208856193939     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.2077268921364       -5.53708944729889        12.1911020320619     
**************************************************
     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
--------------------------------------------------
  2.388841176944764E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94138837918879       6.034157470329307E-002 -2.693146513693523E-002
  3.510056969125463E-002   8.08801794836204       0.114373387869101     
 -2.731114551990910E-002 -2.985138810326122E-002   7.85356913007779     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.58674054199838        6.90274388941921        1.46521212586329     
   1.56258201303350        6.89173059385456        1.30952929377217     
   5.39815705153419        2.90543026004184        1.48977185778233     
   5.20534338270070        6.79893811469446        5.37891151854401     
   1.44297885420456        2.96087021563679        1.30724608013263     
   1.16545278405891        6.58926048816550        5.28285920758137     
   4.79762062600072        2.71195337129657        5.34301223058709     
  0.991860497127142        2.34470834832460        5.22071188233947     
   7.20848793967236       0.784415248887403        3.22439944447702     
   3.12575166286936       0.632097846074373        3.26177694740135     
   7.31211825432732        4.76534524853078        3.41830952834900     
   3.23978152900618        4.73930100268894        3.29892710125373     
   7.18482067895857       0.680625814439498        7.19873352694161     
   3.14434876958540       0.703774107145583        7.21205751952180     
   7.11152840535493        4.63570809365440        7.24998851277910     
   3.26889583075535        4.69595090415213        7.08958204388677     
   7.49076831284623       0.292425942589088        1.33504652714399     
   6.98539437596442        6.69003618240361        3.72659927871616     
   5.25147710826590        1.04935680414633        2.95131642244321     
   2.53500460294466       0.958197674046438        1.18884778930767     
   3.65693381634746        6.71179786563636        2.84081601925230     
   1.18488790618209       0.338826091295504        3.71599336164816     
   6.88459777411607        4.92523972252882        1.23337611495066     
   7.73001547941653        2.85367006912163        3.06235030393190     
   5.20157284554569        4.30341514086644        3.72145029151449     
   3.54951965836983        4.23073158232731        1.29897855059664     
   2.88486697307752        2.85729151853343        3.54360134734785     
   1.24964441851461        5.14143334899641        2.98360282557016     
   6.81540947643478        1.06468738204329        5.24102089398772     
   6.91035309439368        6.65173834175449        6.88300129159756     
   5.26570646660188       0.966388379475665        7.67509302363330     
   3.48292457229504       0.635445832471878        5.22896148910510     
   3.72716177267731        6.84070904813151        7.48348091462252     
   1.07771541458415       0.251455599376926        6.77669921206223     
   7.51810112224379        4.38774110144990        5.34355671499806     
   7.65492403444312        2.71050209844454        7.45552706802619     
   5.13014677437043        4.44440478826715        6.86432615667995     
   3.11846325461458        5.29262169926668        5.21673147450742     
   2.81812964418235        2.66949449266825        6.90640253575997     
   1.30468397416791        5.06112202174855        7.55152505569115     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.563013665625     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.01935848786560       0.481939513175306      -0.855944408783819     
 -0.292393849660260      -0.646941806607910      -0.246561918427414     
  0.321237603741832      -0.616060875219858      -0.484694297774313     
 -0.673363893678868      -6.858603833974319E-002 -0.186297307510306     
 -0.465446087076635       0.716738129924407      -0.209620076451612     
  -1.00268358449583      -0.468244197521003       0.690114758137340     
   1.24561669459733       -1.36823083040629      -0.708490695987653     
  0.197835157322843       0.463339961024118       0.698198859028834     
 -0.279227902058880      -0.427357940506265       0.748099724171858     
  0.858662285123249       0.620923409287345      -0.494124944141416     
 -0.644181040602088      -0.383668984626178      -0.148097558110189     
  0.490510638512626       0.399784538515982      -0.320894964770326     
 -0.706273636444800       0.209130010610402       9.004111057115129E-002
  0.714671184772516      -0.188784791699512      -0.513856901630803     
   1.52735252463675       0.501213146781665       -1.54872034908522     
  -1.16050322602091       0.914160312318195        1.70387348847961     
  0.136146248666681       2.574835825015656E-002 -0.175035049316131     
 -0.225273189027877      -0.453182401282053      -0.428173298073502     
  0.151619844733342      -0.354614128766539       1.621119742753432E-002
   1.14134012574134      -0.491639157997861       0.493417882019372     
 -0.529630763917623      -0.291910840337904       0.492474653691330     
 -0.430863747053092       0.338616581095214      -0.751969675158918     
 -0.224499604497133      -0.131396339808019        1.00779134397795     
 -0.827615437031882      -1.226554405540421E-002 -0.299015124760141     
  0.223127366295042       0.795342201510681       -1.24982735506584     
 -0.343871588860754       0.806192163235689       0.411376040126588     
  1.473677060057977E-002 -0.154931387192678       0.339647153501521     
  0.976429144131652       8.168654936886944E-003  0.210356096566641     
 -0.230991478108307      -3.961206977941047E-002 -0.261368952886517     
  0.129157840849267      -0.136614771581408       0.759161620518550     
  0.409226329576082       0.342098837221087      -0.285654794601914     
  0.268931280843130      -0.662482518686400       0.723559837219326     
 -0.818072239011414       0.336835305475315       0.486974367382700     
  0.240751590844981       0.113954053651732       0.221339640415331     
  0.304461002492030       0.311173236669854       0.217652770422428     
 -0.807159274216886       0.334339868489455       0.287987140652297     
  0.401067009851116      -5.078647151489549E-002  0.459607853534579     
 -2.749523148491840E-002 -0.516230410362927      -0.437768991412868     
  0.268335222191931      -0.249072286068875      -0.158509363653411     
  0.710494874358590      -2.479290093519521E-002 -0.300213492424099     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.1560512850852       -6.36020118509387        6.94157662165350     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.3842340517208       -5.02919127675338        11.9093208142672     
**************************************************
     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
--------------------------------------------------
  2.388841176944764E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94519167147553       6.098670492594246E-002 -2.120267748128070E-002
  3.515789733225874E-002   8.09554799301868       0.107357783258846     
 -2.730956993500062E-002 -2.984966597144470E-002   7.85311605628597     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.58859522959646        6.90501527713395        1.45555050877399     
   1.56964702735431        6.90439285141739        1.30329436766898     
   5.39591442310849        2.90796143518466        1.47990582170730     
   5.21172629119983        6.80543956956435        5.37892353345217     
   1.42959801888841        2.97199819904339        1.30414347088464     
   1.16993514667946        6.59870501371107        5.27443356879120     
   4.79783763174261        2.71901708368893        5.34858486545154     
  0.991163149204802        2.34358176613883        5.22104642264875     
   7.19589284068683       0.797385091387736        3.24797903724290     
   3.12458616956789       0.622346083528096        3.23473654071244     
   7.31207611562514        4.77424497563652        3.43322147312626     
   3.20831323752945        4.74752577941305        3.29152077197080     
   7.20523182962432       0.698361380252387        7.19967977477190     
   3.13153965107958       0.704012923982047        7.22051300824542     
   7.11568504256410        4.62770859644422        7.26266326861528     
   3.25998122989065        4.69561570058262        7.10615849696239     
   7.55049853195248       0.298380840981682        1.37357491660617     
   6.95825839097061        6.69070546710465        3.75412574378341     
   5.26100278834221        1.02344003286026        2.96236708801871     
   2.52450459755599       0.994921127931177        1.17020463320312     
   3.66066706835889        6.74144531059451        2.81808777504616     
   1.21967694348612       0.320288271876339        3.65740915550921     
   6.90581382348893        4.92209241058182        1.25356899197066     
   7.74743287239689        2.88089055611711        3.06934975091827     
   5.19913940928409        4.31770772678246        3.71999709397504     
   3.56909236874245        4.23591376396579        1.29479480686730     
   2.89094792648644        2.81597365347332        3.55974032811654     
   1.28398627637443        5.11955779231556        2.96291352704000     
   6.80703737570000        1.04816787728265        5.21340802135330     
   6.92094093745374        6.65555919695791        6.86992334075254     
   5.24770854488926       0.965094582088079        7.68369646424988     
   3.52828747538592       0.645976306484475        5.25033219134209     
   3.71267344762217        6.87616646953051        7.48698503669971     
   1.11712660353844       0.223111649761004        6.78688965768704     
   7.56431821293569        4.37612502269975        5.39772064122646     
   7.62172610514689        2.72453465401468        7.47844415574517     
   5.14592748177621        4.41503840375159        6.89152458787313     
   3.11927019122468        5.29280050832424        5.21717298250392     
   2.79418148248822        2.65253397047346        6.87683276091910     
   1.25559276500775        5.07264959733877        7.55372882838118     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.503922057265     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.801612628250480       0.574564020102349      -0.749888010650470     
 -0.357294964453876      -0.581909264778530      -0.194269179068758     
  0.383099268432423      -0.654976485635888      -0.290427898453658     
 -0.820332233949308       3.397473778065753E-002 -0.187329996024394     
 -0.474256682407529       0.743388639272229      -8.773879392625808E-002
  -1.00670303135079      -0.492363317413982       0.653997444557497     
   1.11514908566259       -1.41289377614517      -0.893680776788234     
  0.340501145728325       0.415549432312953       0.456581135616002     
  3.242799382847705E-002 -0.647158322344089       0.413456556367487     
   1.16909860829688       0.828678028215520      -0.119569893943747     
 -0.616206663114416      -0.435086154845124      -9.617075153707279E-002
   1.01677149288991       7.036398029551620E-002 -9.019553404274154E-002
 -0.860172899531069      -0.113012840752370       0.315047614788613     
  0.936663685425770      -9.495102008252478E-002 -0.794609905102098     
   1.58756071156014       0.818244487076187       -1.44659396468693     
  -1.02326304920767       0.871339779954853        1.43564688531654     
 -0.386364696241585       5.704185062881329E-002 -0.309670628656788     
  0.108583049511557      -0.534420612581223      -0.589239108431040     
  4.620354995148341E-002 -0.168959375147686      -0.206702099378755     
   1.28145732871703      -0.674947781718708       0.403102620363162     
 -0.600469321976781      -0.265055962691539       0.494073991088419     
 -0.805572200686478       0.277033998016452      -0.241654915945598     
 -0.365769837430903      -2.688472505491738E-002  0.797593368038999     
 -0.906777931850464      -0.183059161312082      -0.182958087461303     
  0.102400113875169       0.713863737220344       -1.17383166976090     
 -0.587505050616266       0.797761996075139       0.285063268004066     
 -2.961334448497486E-002  3.839155972785550E-002  0.135323533626038     
  0.691741914230282       0.147687706756324       0.316162692089772     
  3.430157881466662E-002  8.182884484847544E-002 -7.489563565561287E-002
  8.194004146115184E-002 -0.167268749909935       0.877495931490320     
  0.505893013851985       0.335512644932338      -0.271039225129113     
  5.707733925644216E-002 -0.809269363777427       0.625868260088112     
 -0.781995758132489       0.101437814194855       0.556571324833873     
  2.981312896927338E-002  0.366034075463436       0.131976149669524     
  0.126331517186161       0.383077081121036      -0.268866549140699     
 -0.689895369808155       0.108822983718580       0.259046488197850     
  0.365292642933180       0.139568277275086       0.555398526446003     
 -8.400300736663321E-002 -0.474179990591297      -0.263387130154604     
  0.266071961259891      -3.858618181827928E-002  3.466804977964974E-002
  0.918717700759858      -0.155269230839711      -0.227473045001224     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.06918773832192       -7.54135610202820        8.26477855930671     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.4144435135597       -3.91097053462795        11.4776961868641     
**************************************************
     Configuration num.    371
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.434538387470160E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94824306340607       6.194113765234208E-002 -1.452114783162567E-002
  3.520474804984859E-002   8.10141004131981       0.101254228753352     
 -2.731352669209913E-002 -2.985399075130555E-002   7.85425385790018     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.58874926454745        6.90617047447178        1.44696952593473     
   1.57439394431572        6.91347373054576        1.29798166762148     
   5.39348521700165        2.90929736607070        1.47076186285068     
   5.21672747578097        6.81041721140045        5.37989922756196     
   1.41441305669825        2.98384983497911        1.30240650723291     
   1.17253768345691        6.60573957883197        5.26804870921390     
   4.79916227627908        2.72310679967745        5.35515882775515     
  0.989791429123663        2.34307805882337        5.22366994861369     
   7.18287904435909       0.807973333074906        3.27508589103242     
   3.12988939289091       0.615960163842492        3.20784418918439     
   7.30658832649746        4.77943957042104        3.44787122541432     
   3.17981651265234        4.75485339163656        3.28638462688527     
   7.22229282197164       0.715688221786218        7.20474080130718     
   3.12375040136127       0.703806877743020        7.22932760144212     
   7.12457054310561        4.62188398027606        7.27345188521563     
   3.24773249998707        4.69986742209192        7.13116765437809     
   7.60353275258732       0.307252806641987        1.40431457951527     
   6.93058325825956        6.68213283505901        3.77344101765404     
   5.26658073968790       0.994645387008751        2.97235568303507     
   2.53300671265039        1.02003391018790        1.16416085295161     
   3.65393156401010        6.76965216470657        2.80417555324930     
   1.24934432327259       0.303610972634054        3.59617727060125     
   6.91900645957872        4.91658665650075        1.29235079555077     
   7.74724957569292        2.90362578887789        3.08034903578069     
   5.20191953107602        4.33806215156393        3.70122938913667     
   3.58209852801108        4.25587129277530        1.29508820271004     
   2.89180583064065        2.77088824319106        3.57787579885216     
   1.32490879419384        5.09900056165858        2.95040084665054     
   6.79907552910461        1.03264774897578        5.18310064258534     
   6.93536243139026        6.65713067797376        6.87455014174170     
   5.23588497185177       0.973479476819606        7.68670322981591     
   3.57060035031415       0.639332500936219        5.27435997882379     
   3.68530160949844        6.90801851696516        7.50242388540792     
   1.15621790499570       0.202036973408630        6.80107274149948     
   7.61352881325311        4.36729084897773        5.45029179956959     
   7.57955598412064        2.73432284284878        7.50803743816017     
   5.16207303103068        4.38505420921915        6.92935450830685     
   3.11725971979626        5.28388845554542        5.21822850366647     
   2.77329622869782        2.63443628849997        6.84961627406675     
   1.22549310014066        5.07999600443599        7.55471356189449     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.446060736598     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.663941534300028       0.604175401424402      -0.601573150432319     
 -0.378194894386366      -0.492355479168294      -0.134383216466189     
  0.382381478544361      -0.604712973733259      -0.138942800943359     
 -0.959049603964006       8.416688933105021E-002 -0.123280487554168     
 -0.409932983944761       0.625524553056441       4.559550625480490E-002
 -0.903508547187710      -0.481626413614727       0.614839049337227     
  0.932915770463232       -1.32289098605809       -1.05244191331584     
  0.514889584955756       0.335568886540957       0.199245414236459     
  0.333025885274356      -0.845835654055721      -0.117286508772375     
   1.38237602063873       0.994470412083804       0.173763002269112     
 -0.606926506525368      -0.480131074419761      -0.108975023950877     
   1.63681376905802      -0.157097674923523       0.115917822967036     
 -0.939365268948020      -0.358110074688200       0.485892404557111     
   1.12141559801865      -3.861360444501698E-002 -0.942132263702167     
   1.49363124267994        1.10172360647205       -1.01090309164021     
 -0.802296506277854       0.780752959516113        1.11121121653277     
 -0.878639024817683       0.111890787179494      -0.324540311654591     
  0.432830559632965      -0.528458957059293      -0.676801544677724     
 -0.134275103865915      -2.314645525351926E-002 -0.387531277155548     
   1.29780052468692      -0.654813474384365       0.229465369393642     
 -0.567504741479610      -5.840768725090462E-002  0.473790303600279     
 -0.997062385913897       0.172145542874480       0.294660174705106     
 -0.379204713283420       6.875250469075404E-002  0.405848379585406     
 -0.874358188483084      -0.327085683344810      -9.562425211652960E-002
 -9.230311990859187E-002  0.516144314459681      -0.904685932111885     
 -0.776899035944577       0.681706121506557       0.132593852394700     
 -8.141891155873382E-002 -3.631281842955037E-002 -2.960416395570586E-002
  0.204007696177056       0.253812460144857       0.372720198631682     
  0.234549567977195       0.191328349211002       0.237165120735034     
 -2.324299320423447E-002 -0.117017586956052       0.866064123454913     
  0.367296370461116       0.268689108261834      -0.267726873187216     
 -9.014443797264357E-002 -0.862868836220733       0.575670363530782     
 -0.625323802618091      -0.110350879305365       0.552512856764101     
 -4.905077247115449E-002  0.534596663842176      -4.318286428999917E-003
 -6.773936893731809E-002  0.470161432600428      -0.823252930444606     
 -0.489821422407874      -0.108559654644721       0.214734029530312     
  0.235685163222617       0.296048034871079       0.508097340744076     
 -0.115523269728610      -0.385173604843382       5.178817743611928E-004
  0.286667470808755       0.142513495469598       0.238848737544122     
   1.03824657803561      -0.264916709713292      -0.108120742179438     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.97731911560464       -8.72912042582850        8.53398027479757     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.7758521461224       -3.55251569313908        11.1640860145619     
**************************************************
     Configuration num.    372
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.434538387470160E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96078221392182       7.859556947781871E-002  4.298625545630559E-002
  3.548793876673572E-002   8.12920512430774       5.467491741344614E-002
 -2.735830011365528E-002 -2.990292860272445E-002   7.86712886384896     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.56403762924999        6.92515538761789        1.38092096732075     
   1.57803274984437        6.95918788852070        1.26261523040531     
   5.38809222723986        2.90190777926439        1.42761848031549     
   5.22338433807995        6.83784023392156        5.39674912416810     
   1.31093209570968        3.05949805107435        1.29946108742457     
   1.15444790353676        6.62327607284209        5.24750583398780     
   4.82432028320018        2.70930622399325        5.36019209489089     
  0.993255267793261        2.36162035880206        5.23095817503910     
   7.17000176260695       0.782999094944074        3.35458562979584     
   3.27218225439815       0.679875736578409        3.09126034444600     
   7.21920262774255        4.76461611577556        3.50132469438900     
   3.23028251311280        4.78308804028748        3.28075614312230     
   7.20879675951183       0.778307644447226        7.32547803119899     
   3.18362422671611       0.710047642931107        7.22991700062253     
   7.27121669669787        4.69931227688089        7.32712642519666     
   3.16281145295189        4.76964067326702        7.33868449947030     
   7.52821223502045       0.403465823403117        1.47263844055425     
   6.96808529983082        6.61933210738874        3.76696960288399     
   5.17354497609875       0.868376232072076        2.93198591414431     
   2.89776529935794        1.10168110230228        1.22279729534255     
   3.50756023385603        6.94799443347506        2.87786083697702     
   1.22655673000048       0.239352741904987        3.48699134409260     
   6.86065592362593        4.94600046086500        1.50144491873034     
   7.52443793039867        2.87178462800724        3.13897144833103     
   5.07783117687782        4.47501760058726        3.49222247785111     
   3.40742628437392        4.49641790498370        1.31358072129470     
   2.89947492314358        2.47820639110813        3.67948898580413     
   1.34443060476141        5.04108327373652        2.95222246226524     
   6.84822312922976        1.03413099401621        5.30899277768976     
   6.94561593776040        6.67923308848778        7.14331844636478     
   5.29795640722086        1.05202067444410        7.59869604188035     
   3.74634837088789       0.378860035777145        5.42315081857827     
   3.48988221101190        6.95058312744205        7.73558170864644     
   1.19456844706353       0.279639391292976        6.83995052884061     
   7.84120137191013        4.49707096205278        5.36624356252649     
   7.36574874363242        2.75329474134934        7.71128414366290     
   5.13699324122467        4.29819506371263        7.16806453000924     
   3.08984382370327        5.13381053564287        5.32627652150352     
   2.75126186746825        2.62352373930437        6.81927830801159     
   1.37369679763832        4.99234224350381        7.62614767417357     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.873463074866     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.752119099026713       0.189817785969192       0.385962042842705     
 -0.577876248985642       4.632277960981105E-002   1.11122147546056     
 -0.169834706357120       0.159342026695697      -0.282926536751902     
 -0.253321179622842      -0.792958824464134      -2.819643134083408E-002
  0.299573975175054      -0.632663122099910       0.954887586808537     
  0.100625486918385      -0.318864735211552      -0.348516603920803     
  8.608781122809418E-003 -0.290347403578124      -3.744206867830158E-002
  0.764841101891112       2.040957096294329E-002 -0.432903450902799     
  0.378935459317341      -0.716616988408184      -0.460917921435039     
 -0.964411302351007      -0.140847414935057        1.31973348010718     
  0.276092869651879      -0.363478741445560      -0.854565755904574     
 -0.371769994459201       0.420576123954646       0.324487801691178     
 -0.359384171712781      -0.562685833938353       0.126427888652618     
  0.569887794102468       0.115178248168417       0.455395463839246     
 -0.909971542347328       0.520583581319222       0.129620723293917     
   2.18728860547027      -0.185832218628024       -1.36512512244450     
 -0.435784882901147      -0.121194025265115      -0.615602018064216     
 -0.205398737437369       0.606702443417412       0.222732547949438     
   1.44564438643447       0.438836909004427       0.217625181805361     
 -0.613756183578371       0.470923865157633      -0.376262334882449     
  0.274025415086922      -0.383607222557348       0.113366460636953     
 -0.315380180166824       0.340609710196287       0.812944709120341     
  0.420495263683019       1.234240350038585E-003 -0.483983796659147     
 -0.181496621421963      -0.211631983403643      -8.104291655607271E-002
  0.458222879493628      -0.479539002069431       0.824141759128685     
  0.366963686540158      -0.758979476939854       0.910438154631908     
  0.218064898791938       0.733335134051768      -0.148894552024847     
  0.242273552875358       6.167364956944806E-002  0.139391964639263     
 -1.450736109823936E-002 -2.155761017108893E-002 -0.364590414752067     
  4.544899687283086E-002 -0.142735519971263      -0.365725639168478     
 -0.202394123050723      -0.332195797174197       2.297217605599352E-002
 -0.710713856506344       0.650126073851327      -0.463938192211661     
  0.638966830813093      -0.139802686015861      -0.558178187107914     
 -0.570131180023067       0.166282448989037       6.906781405229254E-002
 -0.832895415890550       0.333713539549394       0.266193996256899     
  0.938287488886345       0.700972841570845      -0.466634761675460     
 -0.412561984691384       0.370517711908691      -0.698757065107619     
  9.636652674272890E-002  0.270054143777734      -0.110292914211778     
  0.583000761505848      -0.321597063514539       0.193201687205163     
  -1.42622604757332       0.296299316709971      -6.070396734459029E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.792929262380972       -20.6877503420322       -12.2927966532486     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2046231282980       -2.86716258522645        2.23384462968214     
**************************************************
     Configuration num.    373
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.434538387470160E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96241471556859       8.383684613894993E-002  5.399217192215537E-002
  3.553017323043289E-002   8.13124434456082       4.505743245199731E-002
 -2.736799864108751E-002 -2.991352920188598E-002   7.86991776391844     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.55401915748319        6.93002546758013        1.37049019823713     
   1.57495636719894        6.96363129755858        1.26119660645308     
   5.38603571417391        2.90171877029309        1.41946850229357     
   5.22024175699902        6.83751259610899        5.39930950128319     
   1.29578766176815        3.06847930153764        1.30113165830918     
   1.14964947367305        6.62073722905237        5.24343914186198     
   4.83134491954624        2.70449387479215        5.35859256703742     
  0.999068529445107        2.36481970506336        5.22920036079187     
   7.17998834848882       0.766620086586620        3.34676599352028     
   3.29146574897128       0.696810193885065        3.08614502023230     
   7.20555175640805        4.75481826743821        3.49786118655033     
   3.25721396117158        4.78864828662238        3.28683124398472     
   7.19367842021217       0.775943761864200        7.35185353758708     
   3.21005447427700       0.713694619349181        7.23338413997837     
   7.29300514071382        4.72488915589807        7.33712613876400     
   3.16772769343402        4.78247953629686        7.36020218648465     
   7.46100313175843       0.421227889131533        1.45839514348359     
   6.99195027381160        6.63603789537425        3.76669339324666     
   5.17932820894540       0.862033623852310        2.92576399561405     
   2.95209785639788        1.12988825479430        1.22017890296417     
   3.49468264092517        6.96011051188405        2.90087749586072     
   1.20668209397673       0.241765420069329        3.53087245200581     
   6.85931980088654        4.96507478244332        1.50939982566190     
   7.47584956751835        2.84384016117288        3.14873460950009     
   5.05328479010643        4.47352088934843        3.49079948836939     
   3.36302246996242        4.51453867653108        1.33741826033032     
   2.91144370447048        2.45227606686493        3.68753951615934     
   1.32095154478759        5.03657483981225        2.96430631805210     
   6.86176846949361        1.04158804835392        5.36131519197753     
   6.94565951775128        6.68235057661763        7.18553062020894     
   5.30920336795083        1.05079753867276        7.57382190193346     
   3.75125107414954       0.338501927492341        5.43111378602332     
   3.48078519694020        6.93617232219607        7.76749718106486     
   1.15696709068541       0.320778904341676        6.84355883035484     
   7.83968374715043        4.55308242692874        5.31900333139785     
   7.37896253951267        2.77778180644283        7.73451408207098     
   5.10313395606658        4.31035105554478        7.17874628810401     
   3.08651935372283        5.10730847941213        5.35488088880030     
   2.77601876702904        2.62271024633169        6.83711472439797     
   1.38624128516899        4.96300939253202        7.64595669615811     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.682769723193     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.785261314088029       0.110535160857539       0.531237374636019     
 -0.593150838079390      -1.868129493799695E-002   1.19006957352961     
 -0.201086034677205       0.157240646462153      -0.307985408785627     
  3.909330197699146E-002 -0.987744651071255      -7.595641370726247E-002
  0.451847523847179      -0.644670049566950        1.03085892273693     
  0.162876703520830      -0.251291460975969      -0.412212699063470     
 -1.359236998121660E-002 -0.234841842594598       0.115224139389154     
  0.649012485176541       7.431175295581391E-002 -0.273144476412414     
  0.150621020835288      -0.625948447552751       3.532611469759410E-002
  -1.11430928517903      -0.515196159174043        1.27582073793868     
  0.384653171209288       4.662392619594274E-002 -0.951256883868632     
  -1.52487652620369       0.585803310987062       0.330300970164273     
 -9.455601026145535E-002 -0.348713434283136      -0.270210751637220     
  0.186627800968210       9.709205510568945E-002  0.534712005429386     
  -1.09201883862499       0.341651354970372       0.115147423965726     
   2.31932532441936      -0.363512654571043       -1.47293380565934     
  0.102937317504235      -0.245584896590884      -0.637801030034129     
 -0.449761135627602       0.508650436364479       0.200932979104185     
   1.51406936706347       0.473017876088797       0.337473757083068     
 -0.781169748351458       0.369271336800722      -8.439299103759428E-002
  0.264271063360210      -0.414620337898273      -4.109496547780094E-003
 -0.251177025831075       0.450204203073838       0.364766659293729     
  0.364202208424944      -0.158004392189022      -0.376648826250985     
 -7.387621351449884E-002  3.137302990378239E-002 -6.870483887511926E-002
   1.10104694703874      -0.518977523387740       0.848147587673028     
  0.684523596408246      -0.840899583616282       0.799427914646010     
  0.187492083040715       0.993706160601467      -2.400008497772359E-002
  0.617112227474684       4.156778051028555E-002  4.570884813478202E-002
 -8.095508694988451E-002 -1.924405481928233E-002 -0.559112175822949     
  9.196037546210568E-002 -0.112560990531697      -0.569635039478490     
 -0.199611597113602      -0.235488114810978       0.219327713406755     
 -0.854555012530715       0.898647261971585      -0.552617533054423     
  0.580385376924024       5.086478809613350E-002 -0.687026490921805     
 -0.383305459203855      -4.072590496228885E-002  0.224998792530266     
 -0.783157542781770      -0.101100147473134       0.875812193421874     
  0.759645497626517       0.627926999027195      -0.603505023121588     
 -1.410475598379264E-002  0.313723396986372      -0.633960603296850     
  0.111922402720673       0.375756117813051      -0.309471464030535     
  0.504211421328023      -0.410326924368759      -2.365180683474390E-002
  -1.89545850308521       0.540386791046105      -0.170378720973316     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.23820786697468       -20.8725461601283       -12.6428655775030     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.80036436550565       -2.89238909677477      -0.283368864585545     
**************************************************
     Configuration num.    374
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.434538387470160E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96329461638493       8.824412328668918E-002  6.599748706562453E-002
  3.556987623777203E-002   8.13368897901249       3.668551030322241E-002
 -2.738238777175253E-002 -2.992925668295130E-002   7.87405548975331     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54268380118039        6.93651680476815        1.36215012216468     
   1.57049526642314        6.96791440387598        1.26421108101253     
   5.38242573982675        2.90202258359188        1.41102504107288     
   5.21733776554990        6.83473447841316        5.40458402843036     
   1.28153249826390        3.07523805883957        1.30495132192798     
   1.14533856850511        6.61904804272277        5.24129604477804     
   4.83776197163644        2.69884273959723        5.35901243042142     
   1.00665222931502        2.36840069390069        5.22883414270657     
   7.18969893115987       0.746845624721990        3.34069610344569     
   3.30493191002551       0.710661568765584        3.08591605524447     
   7.19459588256945        4.74517366065745        3.49240302750955     
   3.27758214272237        4.79453559025216        3.29705507395437     
   7.17875827566358       0.771833014476640        7.37889430580088     
   3.23708909941232       0.718764991032087        7.24144427395372     
   7.30872137677704        4.75028500393139        7.34941017927800     
   3.18241279794996        4.79525320682182        7.37645701845187     
   7.39623977947159       0.434280557994457        1.43598456743614     
   7.01108913025490        6.65623743301138        3.77264649554596     
   5.19967918141721       0.864462583908198        2.92600417233492     
   2.99430993120068        1.16315924569894        1.21558086701014     
   3.48723620987681        6.95978739145511        2.92452284501111     
   1.18772349844826       0.252693865137714        3.58362616649027     
   6.86228550573105        4.98117999749280        1.51855705275524     
   7.42433890201134        2.81809242501019        3.16013007277200     
   5.04521030216393        4.46389272603624        3.50590822030762     
   3.32999607406012        4.52293312883439        1.37397609322179     
   2.92585010739713        2.44369225237598        3.69890577570668     
   1.30845588890705        5.03190941664874        2.98063707210850     
   6.87365515452001        1.04776446390810        5.40636592640842     
   6.94851615427418        6.68459849953254        7.22099436816887     
   5.31450237910163        1.04681323864485        7.55540678570776     
   3.74121569577196       0.310974713294640        5.43268902282236     
   3.47719635108027        6.92263990393425        7.79357843209155     
   1.11656526411689       0.362464168654391        6.85313883277041     
   7.82312317296913        4.61320547295157        5.28582916887925     
   7.39999162094629        2.80998018251733        7.75468799557035     
   5.06622257547187        4.32495674724022        7.18258740713960     
   3.08464981334130        5.08583224600435        5.38357746411520     
   2.80731993791843        2.61495573378753        6.86026987771506     
   1.37107855821382        4.93834795107651        7.66457678847367     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.508884200462     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.780338191867268       4.457088550360346E-002  0.663281050332888     
 -0.562900726356756      -0.147306707924615        1.13849086427367     
 -0.196881063106776       0.108248875550291      -0.260345113418505     
  0.226869436387908       -1.02678651437068      -0.130807327432210     
  0.599451740599802      -0.627245956466060        1.03608718119750     
  0.193136955185618      -0.158976967164375      -0.386507583073612     
  2.664502249163057E-002 -0.230490434888194       0.169700715311426     
  0.501486936470803       9.298925054901407E-002 -7.756905246151546E-002
 -8.433924155917576E-002 -0.499700670008257       0.391287413749989     
  -1.03298266465226      -0.778443707064115        1.25016868650305     
  0.406380043717536       0.431801636002814      -0.983046406536936     
  -2.21984365086229       0.655237522992043       0.416505134228304     
  0.173573987101283      -0.104168426029663      -0.746965281784086     
 -0.157685310348451       5.912881037200610E-002  0.521703037689553     
  -1.17008745286533       0.176023758301986       0.119856302802908     
   1.70893633244085      -0.491494543743039       -1.26289771997108     
  0.591661625614922      -0.332909201740757      -0.386048539519320     
 -0.623329300857558       0.437452004122488       9.658293030611857E-002
   1.31907395984686       0.414290423425077       0.417373438615754     
 -0.860739470866158       0.195095005680977       0.238558923600472     
  0.225737466775589      -0.266358276765010      -0.109864934679374     
 -0.195610490103343       0.527579011034847      -9.105994495434101E-002
  0.252540893665283      -0.247848156413073      -0.291431398414720     
  0.106748616936311       0.221666337782463      -5.316691914737869E-002
   1.48429545079037      -0.493672549461230       0.808576796308796     
  0.889295915947328      -0.830373853916619       0.333595108296054     
  0.129751214431658        1.09062708047235       4.071343240640286E-002
  0.755859256379377       5.486885516043834E-002 -2.997463338014004E-002
 -0.152806197333012       8.900049608447631E-003 -0.676603970476375     
  7.545681719468915E-002 -5.920693119036908E-002 -0.726501082193308     
 -0.282477848456305      -0.127866910684288       0.385176593040459     
 -0.882551877304412       0.972237947000369      -0.550916457883513     
  0.472363466944301       0.213390512914822      -0.729526851880071     
 -7.722678360971873E-002 -0.266135156559608       0.322630983356241     
 -0.690728720191473      -0.572311212568601        1.34267576553896     
  0.476930384844589       0.468130284810728      -0.715492797501808     
  0.449136913888393       0.280542728642868      -0.496742648721184     
  9.395823687931242E-002  0.467081116072475      -0.461296686868940     
  0.374156942168754      -0.376411161011292      -0.240921442862056     
  -1.51812314088975       0.717774983227196      -0.278283564781124     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.6988416540942       -22.9199532588172       -12.0241368446835     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.53448278280618       -2.98378759445741       -2.43773339424368     
**************************************************
     Configuration num.    375
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.434538387470160E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96327778448082       9.330043457418646E-002  7.682309688131815E-002
  3.561332545851519E-002   8.13668171196073       2.792618820073864E-002
 -2.739631894865733E-002 -2.994448361541360E-002   7.87806152680369     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.52993215594517        6.94477537921564        1.35228795371118     
   1.56472304516288        6.97380391352024        1.26785333320267     
   5.37811681296932        2.90377644652935        1.40082001965489     
   5.21453103683216        6.83075321939483        5.40893214411145     
   1.26969983723430        3.08048865078123        1.30983651401459     
   1.14100503369458        6.61821528467326        5.23830990761096     
   4.84311243114953        2.69331204114670        5.35814763944512     
   1.01549008183069        2.37310162180108        5.22814518207411     
   7.19734923985121       0.725146523773615        3.33621187545393     
   3.31234120289642       0.719889480905234        3.09092555289178     
   7.18578941944291        4.73814847833173        3.48160259957573     
   3.28832223762718        4.80160518796865        3.30992719348119     
   7.16517888305563       0.769827860169847        7.39966492648011     
   3.26408919552004       0.725930803915209        7.25150987363216     
   7.31846437747209        4.77723610032027        7.36133701833266     
   3.20291602340312        4.80743166818354        7.38508405090716     
   7.33772511357096       0.443714280068312        1.40649061763632     
   7.02246457323101        6.68025986503802        3.78326084449330     
   5.23649605279979       0.878491190622669        2.93011438125439     
   3.01951721512668        1.20045764581297        1.21158083068190     
   3.48159399287379        6.94926029936280        2.94642376714595     
   1.17150672244860       0.274019021866885        3.63659342066646     
   6.86726564938142        4.99729793438346        1.52652867332941     
   7.37029133269281        2.80094195015432        3.16797800984142     
   5.05814372809248        4.44880422555410        3.53246406526089     
   3.30736487461780        4.52071834581304        1.41135635678821     
   2.94374897158786        2.45445089541019        3.71034489311602     
   1.30527591997593        5.02734573973854        2.99729380358779     
   6.88206166740096        1.05185207580718        5.43980803664791     
   6.95449678449631        6.68873026216866        7.24567293830273     
   5.31247973043389        1.03845793558959        7.54263026460643     
   3.71657138519767       0.299433149340993        5.42844483181448     
   3.47808784335915        6.91355111914195        7.81021039661887     
   1.08173203151098       0.399313790451630        6.86755561669294     
   7.79708375088057        4.66664448866369        5.27054052066301     
   7.42686931028412        2.85062821842463        7.76230451475678     
   5.03758544833569        4.34362444360297        7.17625869708039     
   3.08395714022004        5.07102187617866        5.40509294039934     
   2.84257023755706        2.60217117681053        6.88190293534335     
   1.33592295083528        4.92515900392660        7.68326414904052     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.398540569389     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.743528044600511       2.469428804505614E-002  0.775223355976869     
 -0.508272271181022      -0.264569380792480       0.975651178024563     
 -0.189513966923816       2.066292289651742E-002 -0.132606387859482     
  0.276377599789752      -0.904352845484570      -0.175492339897983     
  0.725298819254428      -0.619948354965940       0.965999202786525     
  0.199799209864227      -3.756672771420046E-002 -0.289192263598645     
  0.125025016490547      -0.265399684781968       0.126455039850532     
  0.354404305445491       4.274702631812102E-002  0.136048457739345     
 -0.287488126262034      -0.276652862085875       0.628309704875508     
 -0.792919342742261      -0.812894119004570        1.27940724417985     
  0.402578873889271       0.729685397683463      -0.829668730804307     
  -2.23444815665635       0.566814874352925       0.551555497271241     
  0.395415828095143       0.107898463581740       -1.26438324016875     
 -0.481025524906526       4.942146340823128E-003  0.463484330351788     
  -1.21281497669258       2.897560702853375E-003  8.863405286467922E-002
  0.694421141518589      -0.577818612213392      -0.931252628426734     
   1.02473281881736      -0.392026858252300       7.624078598287040E-002
 -0.695660177898118       0.392199396201883      -6.674091885095192E-002
  0.808579784051551       0.254338867502345       0.461575094273827     
 -0.846940691289120      -3.985123249676308E-002  0.518071644751485     
  0.197270109265886      -1.546838202293251E-002 -0.201387222911124     
 -0.129722036135289       0.532245752678833      -0.486373610849712     
  0.125772595615411      -0.281982617939829      -0.207399623696916     
  0.363777702280509       0.315846583457002      -5.364975488691958E-002
   1.34555798004079      -0.334027278793084       0.686006050360434     
   1.02759635322644      -0.759994935790252      -0.247447318529013     
  6.363021487546527E-002  0.982872420970939       2.857849982130152E-002
  0.685144407376034       8.104452853690429E-002 -4.980168383143529E-002
 -0.220031178542729       5.391829115813197E-002 -0.717629147092102     
  8.929001655753251E-003 -1.600122900309558E-002 -0.838137752931776     
 -0.369034770142732      -1.805180994558618E-002  0.497076705604506     
 -0.755980039072218       0.855779586542211      -0.501492613475314     
  0.342039523198498       0.327032418566379      -0.704276335353295     
  0.255527510171645      -0.462491059356909       0.363103869730307     
 -0.621864230611290      -0.924764877151252        1.50143535120246     
  0.152601624914555       0.260953255433903      -0.761324383708859     
  0.905131405689427       0.266228152500553      -0.321145000331266     
  4.572252635651974E-002  0.541534349673642      -0.544467116411573     
  0.216545598546765      -0.210516242548875      -0.426026866336963     
 -0.617692279757413       0.851557376628488      -0.365466894357759     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.1308590929624       -26.0751392300007       -10.8946513884226     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.48057268435740       -2.86377509316956       -4.31987228451876     
**************************************************
     Configuration num.    376
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.472018605491347E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99445171039542       0.188291438813756       2.547276547300439E-002
  3.509322141158511E-002   7.91244529575550      -0.106149180802602     
 -2.755730023438779E-002 -3.012043796443870E-002   7.92435316455064     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.39738659631103        6.95183367476475        1.27812746207436     
   1.46069385207463        6.75291943667874        1.34893074498998     
   5.50967773077239        2.90516791427616        1.25749960720144     
   5.01702415774194        6.38593602873549        5.14844815128828     
   1.50913834674172        2.83632085278826        1.26794879360606     
  0.883149332539876        6.48286700457565        5.29112894151654     
   5.20486078913371        2.57718195388046        5.19421460446873     
   1.09956393676257        2.49616727375364        5.45119142303142     
   7.21675828008946       0.809665919468446        3.32168857781477     
   3.24699540098053       0.749814333870885        3.27413830145768     
   7.19592572398283        4.77073549214181        3.16473169994827     
   3.18874109799888        4.60595602162771        3.23953679094383     
   7.21766299402803       0.757232261837481        7.38368404298329     
   3.27023240952803       0.614091958977789        7.32996896276965     
   7.09503266770171        4.80245594200797        7.40392893940832     
   3.19122794909997        4.59811032197830        7.20241132637349     
   7.43721665419857       0.368380588258531        1.33395563014359     
   6.80940846302991        6.68841458481484        3.54146504123372     
   5.26845565393176        1.02262138917743        3.09763835454528     
   3.04172376489030       0.830645584457163        1.35163593611569     
   3.57194913300445        6.67184435777883        2.95689901935398     
   1.21410750378098       0.263105814696496        3.63361084714214     
   6.82938733943184        5.04610660258795        1.38885680687355     
   7.53094211044195        2.91491874372506        2.87417942802718     
   5.23772792830550        4.30432686619163        3.63874608990633     
   3.55689066001248        4.35028255771162        1.16709702175385     
   2.80243457548729        2.74226277575528        3.40576841843601     
   1.36091071683801        4.95816635562028        2.96735111274222     
   7.01686008795809        1.18449031241656        5.36787791491880     
   6.77134588598004        6.69048644881882        6.89100593733255     
   5.22585768484770        1.03060593189254        7.75844163128732     
   3.54627631414357       0.689289197861052        5.32433254785946     
   3.47426071737883        6.40175305983251        7.33561304155141     
   1.14183797505580       0.366500383494497        7.00331381789610     
   7.61135638275244        4.49972936295347        5.25294608947116     
   7.41332761936202        2.76730365435847        7.69423655721834     
   5.16858878289685        4.36373956190852        7.00908960839434     
   2.87962668275820        4.94927318533418        5.34845374084203     
   2.93857736874498        2.71764392309564        6.95759070807546     
   1.18914817850136        4.92336460644691        7.67271208690361     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.773900808017     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.969637695564033      -0.122762959319026      -3.600780662651588E-002
  0.484821173239316      -0.392233412098741      -0.127883833756035     
 -0.745471503871385      -0.202977081955373       0.640880063364275     
 -0.395997472551653       0.354708093357770       0.470175562626061     
 -0.518521443114105       0.217747601496279       0.305006940409504     
  0.523442698687590      -0.642845883361084      -0.348840849761373     
 -0.943354328084782       2.335423136356912E-002  0.888097761049718     
  0.406601189251608      -5.499264271416216E-002  -1.08436258019467     
  0.539770884742476       0.155071820618269       0.324354498687267     
 -0.227854058305247      -0.117715108665052        1.29443487690868     
  0.937645260539436      -2.773276710192400E-002   2.36912875753793     
  0.932200586214417       0.950610262240304       0.386318459304501     
 -0.706353272989056       0.404272452944922      -0.646447997539069     
 -9.921824901151938E-002  0.337028847480123       -1.04560374191261     
   1.11283723580669      -0.548237372576941       -1.71680764479847     
  0.242098999935006       4.595670228432412E-002  0.258056181642627     
  0.235596014442601       5.104311819340478E-002  0.314795295355077     
  0.434426307379827      -0.538590128277552       0.105672309563525     
  0.343907358845185       0.444132685678131      -0.318374145903655     
 -0.747621218100386       9.698203956614335E-002  9.763595089253715E-002
  0.245306738281688      -0.259051680185522       0.178436749254342     
 -0.690938189837273       0.295911491500483      -0.157918237140113     
 -0.235015419626135       0.404569360669639      -0.611638253163075     
  0.135329249351035      -0.552810935632894      -3.259215035767105E-002
  -1.16040857973848       0.444716888009418      -0.229703652814523     
 -0.386143142281816      -0.189398153000118       0.296260945644677     
  0.101765917217299       -1.34254811627237       0.377084535560166     
 -0.926426819945217       0.185797795630690      -0.467894950578501     
  0.490837079998816      -0.249614623682914       0.185276748280866     
  0.317548971832150       1.183873468219244E-002 -1.810438195672449E-002
  0.467575392139840      -0.590632909349509      -0.702330645690017     
  0.405128571442447      -0.659879055472706      -0.650946165053557     
  0.429864441171205        2.18864798276916       0.817181841700872     
  0.227219938035979       9.477075493128417E-002  0.460407800528596     
 -0.240050140469143       0.172648400885827      -0.184979362895146     
  0.587560665122344       0.559068541764811      -0.272815868232368     
 -0.134888815335179      -0.199694771547913      -0.702627509012953     
 -3.941519892168784E-002 -0.126890337108367      -0.520843127013118     
 -0.576796250121814      -0.150608765030426       0.438049751296506     
  0.143725489924639      -0.475812854907655      -0.332994739894614     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.00592741965061        18.1816529273843        1.38145869270565     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.18260545915480        15.5951492026708       -1.73243907739880     
**************************************************
     Configuration num.    377
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.472018605491347E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08135973939210       7.356982574473749E-002 -4.376917357730775E-002
  3.502239731728660E-002   8.01260880043866       4.133366029420447E-002
 -2.742099164015482E-002 -2.997145114330413E-002   7.88515638433069     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.45358078354423        6.98320376850837        1.43198171533549     
   1.55417157886177        6.74037058463352        1.31862292536994     
   5.56005346048577        2.93848923237591        1.44826477804188     
   5.06868786666483        6.49561096447719        5.26980999095556     
   1.51465116967256        2.66058515671669        1.27893730631624     
  0.870148862180204        6.55683206872744        5.35247833903833     
   5.10080363818421        2.51210366337141        5.30192405085191     
   1.13710042569942        2.54454952697209        5.41009004577676     
   7.43323395683668       0.684678476385611        3.34698131792967     
   3.29241152610504       0.665635358346748        3.35088315891376     
   7.40530508069474        4.63491695576405        3.32427617235577     
   3.17388623792747        4.69680400799495        3.38653736145278     
   7.28017625811909       0.750400998522880        7.20304733472358     
   3.29196716359065       0.640880405642533        7.17697397445665     
   7.30087524090825        4.65395772106395        7.15314197659790     
   3.31771303891489        4.72254133043889        7.27420553186562     
   7.60919783822659       0.342205542087141        1.36721661297682     
   7.00185300428604        6.54742866893303        3.89009091217457     
   5.42622211206638       0.980018053099341        2.98024605809446     
   2.94482759405651       0.863871331365126        1.44042374746905     
   3.76750343525075        6.86108373726683        3.02922604429386     
   1.30011274724408       0.219726807434481        3.59172772744182     
   6.80450583035973        4.94625937535450        1.18296200695188     
   7.72135537373475        2.82791610900387        3.04758988052862     
   5.26428704528576        4.32316261957970        3.61605653628762     
   3.43662294813482        4.23506206164449        1.40353065051018     
   2.98542219705933        2.46694434128455        4.02885875822543     
   1.27263520773539        4.91461046900757        3.08847125503798     
   7.09474727965793        1.11372718587060        5.27786494891851     
   7.09322567187860        6.58800157674274        6.96322703200907     
   5.32145845205433        1.20789991088329        7.46418342808454     
   3.67139810002775       0.295729106892073        5.29561102611911     
   3.59042486793937        6.66826250219624        7.56490303627825     
   1.11999423590314       0.276837898542986        7.08235669357476     
   7.60196714581292        4.26313346432224        5.26256967824760     
   7.72653601586159        2.70723396593300        7.54570582673674     
   5.14253659137396        4.38055922226401        6.85407084555429     
   2.86947347951731        4.99568581131915        5.29673964491742     
   2.84582202719176        2.47887177502025        6.93131781898811     
   1.31131613170383        4.98098414896297        7.48755661475518     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.666106586235     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.781417929394423      -1.434408821977331E-002 -0.478348898826470     
 -0.622471488474201       0.322283173690507      -1.048118054437950E-002
 -0.144697519526588      -0.380764216560281      -0.383766682802437     
  0.783430334155994       -1.04633846930153       0.206406670644609     
 -0.919359007567687       0.718989255826379       0.234968296112739     
  0.822973009156966      -0.456398237865106       0.426257303143366     
  0.149151938363397       0.375905396918899      -0.175238727849805     
 -0.542420554562991      -0.387192510071064      -0.561244731391791     
 -0.693659758604733       0.243929975294882      -0.720668753392831     
  0.156376829784408       2.855374638091963E-002  0.966506582287957     
 -0.926982900916433       0.842382207286969       0.182720160380379     
  0.978166531488505      -0.769539683816284      -9.030747996222303E-002
  3.829959472777688E-002 -0.532057168548112       0.838745795149812     
 -0.355510012530800      -0.529472310884194       0.846774454720210     
 -0.133246812486669       8.591620132606226E-002   1.03287779208680     
  -1.32295400988709      -0.827949982434297      -0.332168530489722     
 -0.129352404705649      -0.290213559475350       8.867449480547544E-002
  0.245575745457250       1.553534364312269E-002  -1.14009243617236     
  0.384243018123314       0.246470374468993       0.157425513328938     
  0.244282032232601       4.995416456576062E-002 -0.855254994494123     
 -0.503657222450712       -1.01666443449564      -1.065664615184029E-002
  -1.05132831713445       0.160360527009184       0.196814246416659     
  0.390583341569054       0.148472249562723       0.894610805470311     
 -1.388383284307023E-003 -0.694800120027174      -0.891280492257179     
 -0.818978295016787       0.196461021266495      -0.175945539531214     
  6.123431936934162E-002  9.897960677056108E-002  0.160165251783547     
  0.472393213184360       0.131880914957799       -1.89304696784901     
  0.422627074739931       0.541579836159649      -0.501839808915378     
  0.349329657997692      -0.469272389145534      -0.313091394703848     
 -0.708143121688665       0.165503786905277      -0.489052015317318     
  0.628451506144660      -0.814944150619099       0.480411942730708     
 -0.171563581136023       0.380638393298425      -0.221235862832371     
  0.389211138131569        1.26341705285268       0.509708472909215     
  0.174358041007992       0.126047098533587      -0.293782253590567     
 -9.506837288903383E-002  0.772161410522780       0.669059648863799     
 -0.167661424171610       0.911635440958299       0.326489322289177     
  0.126693631174371      -6.384083510176233E-002  0.161490486005043     
  0.379293189331399       0.361609281415363      -0.226205547100459     
  0.770591408470391       0.351817211044823       0.877058180842591     
  0.551031690818561      -0.228687690085502       0.479966341050704     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.9471920767405       -5.21912130015384       -18.6715953964286     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.8290895465421       -8.77345764978926        7.53304701973282     
**************************************************
     Configuration num.    378
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.472018605491347E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08768752043736       7.208825453912554E-002 -4.652412196387885E-002
  3.504745238043704E-002   8.02621425914507       5.134736825442036E-002
 -2.740974156388376E-002 -2.995915468387117E-002   7.88192132223331     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.46198201449244        6.99347033246499        1.44557480819448     
   1.55905533498115        6.74860010938673        1.31963743829479     
   5.56167044515662        2.94273864054603        1.45925057433910     
   5.08084965431188        6.50474278737793        5.27984073895505     
   1.50587664755621        2.65862069042170        1.29132076696684     
  0.875996181302143        6.56839753445126        5.35086214011371     
   5.09148318232017        2.51243547036957        5.30783933328327     
   1.13398041232447        2.54712899840893        5.39742868393498     
   7.44793342273682       0.712548548132047        3.34032719921973     
   3.26535689917560       0.678004239380566        3.35300243744244     
   7.40508722959440        4.65534105377019        3.31039221927016     
   3.19556634930745        4.69558650481148        3.37784135620031     
   7.28528319556199       0.752827773746708        7.20032507472094     
   3.30199449596788       0.641039830204213        7.19376368213114     
   7.32028172986967        4.65452157442717        7.16786164896919     
   3.31907624856819        4.73893162860713        7.27284348051969     
   7.59253093127679       0.361632812381378        1.34804256678145     
   7.03924946827675        6.55294603481988        3.86640157172492     
   5.40987390871613       0.955505017620986        3.01045408197503     
   2.95195006257363       0.898523681592303        1.44270558815996     
   3.78292448448845        6.81419785565920        3.02856886990508     
   1.28780912694315       0.223854457676361        3.59495752619275     
   6.83394053607623        4.91837366377332        1.19064970671152     
   7.75193111640384        2.83621146400725        3.05680191628385     
   5.28525180319259        4.30089290459878        3.60205732524972     
   3.40081529134335        4.26720611846678        1.43268480540383     
   3.03265583455096        2.46007455847875        4.03837666856341     
   1.26239755044823        4.92541242350894        3.09432885370212     
   7.09034555586312        1.12755103724255        5.26424001111315     
   7.08847894270125        6.58270046264244        6.99064534518299     
   5.33031912809612        1.21328221260823        7.45844351092426     
   3.66709688494697       0.338009212963272        5.30911093363633     
   3.55768218314658        6.70175511823198        7.56013635874433     
   1.13262217874038       0.278846060157066        7.06091507221769     
   7.64541822727524        4.25848249024660        5.23482738795918     
   7.73494022124350        2.66599509894681        7.56301262030704     
   5.15246897414200        4.38151300773821        6.88573582538764     
   2.91786983912213        4.97038611131553        5.29227917749766     
   2.86290214536308        2.55132215466750        6.91065223398229     
   1.28623169131942        4.98365621520554        7.52155239007111     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.589269694479     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.813859221104025       4.953504210937916E-003 -0.411894495232131     
 -0.656706960240441       0.188706821117781       6.825603570670619E-002
 -0.231947812819241      -0.463788930357148      -0.402506448780944     
  0.590557307679894      -0.747210522321637       4.451800444680624E-002
 -0.946534334468409       0.998846758204400       0.106395497836655     
  0.843516573910594      -0.600189983598082       0.454058462518880     
  0.192763624356777       0.410934260495486      -7.356761995543752E-002
 -0.250288977157671      -0.467506577418411      -0.399154129526880     
  -1.01447211772924       0.106150537403728      -0.722495513460416     
  0.757695708228397      -0.554601745214430        1.04034856658975     
 -0.661998611235543       0.497732793418535       0.235295901816691     
  0.662892058631047      -0.608230356042817      -2.723143698757472E-002
  8.080921192415523E-002 -0.585565732663730       0.692484023724905     
 -0.544900675430440       0.202800463332886       0.556306912333469     
 -0.134839556294196      -0.120060205275783       0.757920390444369     
  -1.32701460897368       -1.08968801924475      -0.209610753522744     
 -3.438248384463559E-002 -0.379313295489409       0.203721128101386     
 -8.622452593734149E-002  4.665753713376643E-002 -0.919959748192207     
  0.548949814657576       0.299701950891580      -3.130814378261604E-002
  0.310611692118927      -0.216598411290476      -0.812657534820388     
 -0.724766076898241      -0.242516341970035       0.133253665932615     
 -0.851545008532183       0.202158519061676       0.136671759850582     
  0.248251599044607       0.317712100626178       0.983311272369955     
 -0.105201195562747      -0.718244926012838      -0.999996519218850     
 -0.711287309759609       0.320637326956020      -0.166782656121781     
  0.307460562156932      -1.769987137810132E-002 -0.105065095751389     
  1.743954639149003E-002  0.274482912716353       -2.04175647013340     
  0.684468634135925       0.581720097525418      -0.437373035237222     
  0.445684321686846      -0.626243746021602      -0.109784869162478     
 -0.655176789739630       0.337231702737152      -0.659869288845509     
  0.569479729383898      -0.894780317561220       0.564678817432825     
  1.480094578957851E-002 -0.203929088250905      -0.362844244005915     
  0.542302757803945       0.924082643393258       0.549623794740191     
  2.069880477438196E-002  0.106171270408309      -0.206829077362827     
 -0.338461216460562        1.06451313286893        1.11017192304736     
 -0.171616775380885        1.30887576975105       0.137116595695856     
  0.207958468301767       0.113661699205007       0.129077153035978     
  0.205933127120831       0.634541460331855      -0.118742247839381     
  0.734455975591095      -0.245529046830388        1.09820577040479     
  0.672531131807187      -0.135910532010792       0.226774630725644     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.5644456762547       -12.8958327759539       -22.4873563810879     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.8359975778173       -9.31698547052252        8.63218930411572     
**************************************************
     Configuration num.    379
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.472018605491347E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09180649224017       7.228316114682687E-002 -4.900749390089670E-002
  3.507310881356515E-002   8.04015737067417       6.161549490913613E-002
 -2.739272046365221E-002 -2.994055043058912E-002   7.87702674953220     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.47075337799966        7.00562877711840        1.45865732988917     
   1.56220955132481        6.75624676060501        1.32024885053437     
   5.56139914603119        2.94741184512326        1.46961069640512     
   5.09170558353645        6.51373872237037        5.28874367798211     
   1.49531000753625        2.65929831860567        1.30337717511374     
  0.882463481112058        6.57907514175153        5.34806638214425     
   5.08157409107846        2.51452105677641        5.31236694940861     
   1.12980308828245        2.55020806983215        5.38332737736254     
   7.45575458213050       0.741846784572475        3.32947654244763     
   3.23942804714063       0.690478392933425        3.35696493233570     
   7.39995019730056        4.68025417938747        3.29739230482841     
   3.21968773531151        4.69339106311029        3.36934459666306     
   7.28932256229944       0.754181868901617        7.19911588250984     
   3.30904630199780       0.643580513252061        7.21089468911830     
   7.33590392443004        4.65660651576808        7.18622633243145     
   3.31394519503632        4.75189631899343        7.26947662097762     
   7.57258556846018       0.377654043700259        1.33235075312799     
   7.07415255529942        6.55757745936993        3.83094692466156     
   5.39608320430532       0.936582043243597        3.03840336122259     
   2.96345139452788       0.930824082463865        1.43484256563739     
   3.78530854347271        6.76306682066678        3.03038201652873     
   1.27023677667009       0.231204919512148        3.59720990151065     
   6.86533509373836        4.89548561970076        1.21212277959034     
   7.78095959114761        2.83660138840159        3.05196138935512     
   5.29673579363056        4.28255965563783        3.58631336914213     
   3.36636628287109        4.29710136589817        1.46015877394979     
   3.07848723951708        2.45808506351917        4.02089493857606     
   1.25313089979698        4.94294815644432        3.09597823323983     
   7.08876518791338        1.13510130341461        5.25092771428504     
   7.07322069975692        6.58709560071944        7.00572242862665     
   5.34111151038457        1.20700181388690        7.46356537110367     
   3.65954682255966       0.379702822488722        5.31420682070743     
   3.53250013577450        6.74936319265576        7.56474314479488     
   1.14527553127168       0.283782432675430        7.03387563585823     
   7.68194312476417        4.27053859574537        5.22481052029730     
   7.74015103577892        2.64281898987007        7.57857750277268     
   5.16433081247240        4.38804012565324        6.91640714114497     
   2.96980202350206        4.95533223430558        5.28409714762321     
   2.89033813941237        2.62148820171179        6.90377325473906     
   1.27077497829549        4.98457271611139        7.55661508905659     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.516164731096     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.754605426397202       3.146721867307049E-002 -0.342709753048624     
 -0.632005019489000       8.236099843966557E-002  0.198093325132173     
 -0.330635756091124      -0.544645836414480      -0.451237505304035     
  0.417563672988523      -0.492895449409438      -6.705808272031516E-002
 -0.892839633720529        1.22391717149169       3.608651026966313E-002
  0.815506594241037      -0.668916223142656       0.423856186000219     
  0.263127515451770       0.436524926878974       6.697831485637429E-002
  8.301564625972237E-002 -0.509128060305111      -0.227599057123027     
  -1.26409057067351      -5.344137315571363E-002 -0.674154451553367     
   1.19303656605067      -0.971260303974876       0.935669218259662     
 -0.314400023729878       4.669240861580386E-002  0.257199645279924     
  0.319629016099102      -0.440272089341669       8.242791800836370E-002
  9.976158567794480E-002 -0.606436590154603       0.538978686208264     
 -0.614503773810323       0.710071835246693       0.311653000178681     
 -0.203577269520529      -0.178520442425955       0.565383413061985     
  -1.15208628637987       -1.19005532702740      -5.817926193098413E-002
  7.455172753060692E-002 -0.449932101997457       0.265877028557267     
 -0.404255525504555       0.130677462226169      -0.680178526063849     
  0.673094959469672       0.299666902875123      -0.191025654825137     
  0.333089491568022      -0.442889366832232      -0.686802227736313     
 -0.763647805926551       0.338024553172716       0.192719303335899     
 -0.624311213612436       0.242793371256056       8.517438362844132E-002
  0.114605333696970       0.478697405621987       0.932141738897252     
 -0.228150297682439      -0.558979700094292      -0.920333554126282     
 -0.543455095660133       0.395850271254863      -0.112135276818383     
  0.519808175636860      -0.137112427163716      -0.352503928683346     
 -0.488623959904125       0.535077413749336       -1.97578823410740     
  0.864886899271660       0.565725470439262      -0.334180338388509     
  0.496700208965917      -0.670674580346456       6.745935897163835E-002
 -0.544174273151240       0.404904917348098      -0.728349643976765     
  0.503193421374471      -0.897557929799623       0.539025590245035     
  0.136999840616154      -0.637879185902624      -0.331823790985401     
  0.647736850458630       0.373882511945366       0.519421586062589     
 -0.141867401794270       0.106768527992606      -0.108032849406990     
 -0.483793839288042        1.18309743279539        1.24861301367139     
 -0.181107468480119        1.50164463403340      -6.586316146306664E-002
  0.247512902691470       0.235338106809705       9.884827552514674E-002
  4.951071182622496E-002  0.831200287623986      -7.862325362183654E-002
  0.519681860613028      -0.654193573468574        1.06033052592133     
  0.699568679034094      -3.208230541794756E-002 -2.544982708137025E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.3068453625574       -18.5428752252260       -25.4797826084903     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.9886947503860       -9.56512488003505        9.68277404191923     
**************************************************
     Configuration num.    380
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.472018605491347E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09473197345857       7.479500746348261E-002 -5.331590835680508E-002
  3.509155254473593E-002   8.05271686596634       7.221311648087515E-002
 -2.737261729300004E-002 -2.991857743979558E-002   7.87124589935321     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.47938763407509        7.01905525563447        1.46883781501544     
   1.56475809595513        6.76300973303585        1.32043914599127     
   5.56015879799199        2.95158536843960        1.47730082449012     
   5.10267800708506        6.52105045918920        5.29705830931620     
   1.48307274593755        2.66220439003696        1.31587313562557     
  0.889871690650461        6.58828032962679        5.34536080179522     
   5.07181531229150        2.51908238530810        5.31621170901222     
   1.12622771069245        2.55251537505315        5.36776190089283     
   7.45563338379128       0.770995657959479        3.31391080622839     
   3.21872878741054       0.699827586921572        3.36341465125011     
   7.39153900035950        4.70599417420168        3.28453544812892     
   3.24495757925762        4.68964511709677        3.36237266513271     
   7.29360832017658       0.756519367593375        7.19810248059189     
   3.31325486990782       0.649155484367679        7.22593642825458     
   7.34948887398078        4.65793509423676        7.20448582188455     
   3.30372536038551        4.76043468318031        7.26531336585851     
   7.55203007197030       0.390751397258139        1.32039404955303     
   7.10024102154866        6.56477089940129        3.78651838846439     
   5.39138467389674       0.923160768732285        3.06102180984877     
   2.97901075895018       0.957466549166248        1.41883195650568     
   3.77706420516328        6.71588933461061        3.03371465356855     
   1.24496703217621       0.240655108386505        3.59966970697314     
   6.89821766781912        4.88084640710446        1.24740509661842     
   7.81044227539126        2.82777047801161        3.03206579152158     
   5.30171276111595        4.27200853490380        3.56782430930781     
   3.33856541628997        4.32489863107285        1.48297378099451     
   3.11897951797862        2.46195101631724        3.97732908972247     
   1.24966411687596        4.96813065861111        3.09385758009935     
   7.09596307256631        1.13523496700748        5.23475574973395     
   7.04754858526165        6.59934914113647        7.00691569974026     
   5.35417678399353        1.19187208771789        7.47251953197296     
   3.65374942044252       0.415266727384581        5.31195802262447     
   3.51484303438477        6.80476527586137        7.57531846839797     
   1.15625164948352       0.292395210922661        7.00474789712119     
   7.70935024815848        4.30175327311480        5.23054311460111     
   7.74142634346935        2.63986257433954        7.58836227298904     
   5.17805144385176        4.39933544052080        6.94305515115169     
   3.01959903029669        4.95359632514844        5.27385483588070     
   2.92363473961251        2.68438147004867        6.91226292965333     
   1.26191988496982        4.98434220616492        7.59069381048715     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.524445623574     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.653251943695891       5.479941003492288E-002 -0.271358068242186     
 -0.582064391916114       2.318011594467809E-002  0.380397178057249     
 -0.425617686435033      -0.612890330693195      -0.523799179649468     
  0.298857881636905      -0.297086397083622      -0.129874255028753     
 -0.732754404726453        1.35499735892446      -5.688008772051143E-003
  0.718340121018834      -0.662408782362600       0.336946019644418     
  0.357024237816195       0.417135522345413       0.188063431701772     
  0.312454574108397      -0.488337833487431      -6.937512869901546E-002
  -1.42253877417644      -0.254730579811237      -0.581647114499368     
   1.40720716748290       -1.28582531066927       0.648378948094003     
  8.779913891199589E-002 -0.363676279759470       0.285516483399784     
  3.785633304480632E-003 -0.267190828271697       0.195988458477927     
  9.988547344578595E-002 -0.602631981273693       0.370842882757053     
 -0.608159462050466        1.09149825613708       0.103850509162860     
 -0.328993412569410      -8.653718492928811E-002  0.457482257749486     
 -0.860618209354454       -1.15430674072426       0.106769825624058     
  0.195526433622976      -0.494203052635428       0.287059873820831     
 -0.647934151743201       0.218675344331778      -0.438644022902854     
  0.758033728488762       0.289706088094474      -0.326053999365702     
  0.300770106199178      -0.593849920009670      -0.519247431709463     
 -0.667067779962625       0.743455720188036       0.192600066945872     
 -0.352303322823483       0.279912459228177       4.194152447419774E-002
 -1.934717687884442E-002  0.604293615222486       0.703666934402861     
 -0.366590958907013      -0.239114773801218      -0.654191107363276     
 -0.341967598685984       0.397425185337249       1.219556999994129E-003
  0.685003985581768      -0.249840946778982      -0.554075791345847     
 -0.908111425968587       0.897714853042469       -1.69893438772096     
  0.890679120233821       0.466259531617644      -0.181472298911420     
  0.463860929454834      -0.576105849826395       0.203400358228358     
 -0.370421577118884       0.339954573535995      -0.693755990614215     
  0.429000235219435      -0.823419733139070       0.441407751040286     
  0.180036421997166      -0.857813664009970      -0.155214226468223     
  0.710457786639045      -0.276252445803541       0.456121668236742     
 -0.287892891083374       0.121344248085140      -7.159380728437968E-003
 -0.497973109655143        1.07968358172292        1.11097026890449     
 -0.194409910616058        1.54470205429594      -0.256148412199011     
  0.233012641620547       0.290484186049948       7.705059094676667E-002
 -7.516808869527497E-002  0.913007705923843      -7.042382345336093E-002
  0.227784193104726      -0.990703383697355       0.812115745586116     
  0.685969823786654       6.350782743237021E-002 -0.255688296024237     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.8980595864934       -22.2459832215685       -27.6470797874680     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.8829465505221       -9.21049013140238        10.6896353291099     
**************************************************
     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
--------------------------------------------------
  2.481911113560135E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00651826933733       0.173193846255350      -1.388956212231984E-002
  3.497307779645226E-002   8.11505496981303       0.185497533295077     
 -2.680185126226081E-002 -2.929472377219055E-002   7.70711691852694     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.52349414039305        7.13857480031050        1.49316546469790     
   1.55315866082606        6.86091162312882        1.43159305751197     
   5.40863385758351        2.90667320642760        1.40857328709551     
   5.14893600521868        6.53397631475065        5.42047126983069     
   1.31679465905725        2.92141873390443        1.45908250730536     
   1.16906503867885        6.60316404498054        5.27225501370395     
   4.92573205120139        2.64648155659113        5.38758631507701     
   1.04340184780004        2.52364074939452        5.16367874942380     
   7.21782851924476       0.758507292072990        3.38859566327766     
   3.26707688075431       0.671902743877432        3.29222688339441     
   7.22367336926814        5.00083907596337        3.36934002940311     
   3.23106946661158        4.81809928338940        3.45344014646093     
   7.29033254932288       0.813996203298626        7.11958052781124     
   3.20901714334273       0.582272225536396        7.12540067916736     
   7.27011504622677        4.88834568405407        7.17049740834733     
   3.26698735127710        4.69144681227958        7.25661895543995     
   7.46825523023743       0.495588621299437        1.43979530256340     
   6.98270031220329        6.89432731206854        3.90414927325369     
   5.23396809421909       0.992362952551324        2.91356582699163     
   2.70797677816261       0.937165365725573        1.35114908769344     
   3.74509205477012        6.75337703586276        3.08056329225151     
   1.23648340190263       0.356221375268818        3.71989368703882     
   6.86170790250178        5.28536097409070        1.54162057275364     
   7.51528467720897        2.92356378723450        2.99339636267086     
   5.02262449184953        4.60876231404868        3.82168548874538     
   3.40771970776524        4.36894152256982        1.55598933543000     
   2.90639058854867        2.93990640097481        3.74878171486056     
   1.36900970274430        5.26025284743195        3.08437138318854     
   6.84143403381231        1.17222609970801        5.26514102962193     
   6.98347550072406        6.88058272468413        6.88859043476665     
   5.28040190185485        1.10825677489300        7.52987897932898     
   3.68590695376909       0.247849304340378        5.18187622177249     
   3.71458150235335        6.81453770632313        7.65997782919100     
   1.14890848960446       0.168689097598935        6.67827685542524     
   7.56157502645517        4.55893110672071        5.32433355805410     
   7.50343288062460        3.08554656882625        7.63725280328193     
   5.19657020273312        4.54061191427131        6.97685919067050     
   2.95512982761217        5.21266183907664        5.25772517688450     
   2.90704221519411        2.54756435532680        6.85650635980467     
   1.48488801144412        5.06231493006836        7.63189508536241     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.549028958521     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.531758408835920       0.235963967657297       0.321454819244435     
 -0.146335097424845       0.770279983257327       0.399813914962708     
  0.440103627573545       0.349430963857012       0.611365792773092     
 -5.422529041784731E-002  0.501135162352903      -0.532204101523597     
  0.630900858026023      -5.490174879880044E-003  2.862686370026353E-002
  -1.16027950106314       0.130762083221594       0.415762565685419     
  0.364975187510389      -0.249389686524410      -0.748960906342634     
 -3.160683532429900E-002 -0.444786217006012       0.485796987081125     
 -0.118524006717224       0.441214377460734      -0.632393849630828     
 -0.123907812303134      -0.346764761544273      -0.200797878495155     
  0.125001729214450      -0.969593320164997       0.860334309765666     
  0.306862409938110       0.713416821780992       -1.36659806085279     
 -0.732726709262870      -0.535426215453266       0.447449891086294     
  0.189851478161124       0.425670090512254      -3.073113363702360E-002
 -0.295581515678487        1.23868087614111        1.33882500101497     
  0.361110499011941       0.537081825463298       0.458138343725067     
  0.817516918864167      -8.631848004674615E-002 -0.956051507262410     
  0.160041753998642      -0.712518858184319      -0.809912840268656     
 -0.159783623130474       0.659934996965992       0.323565208443294     
  0.322746541731367       1.461591728003352E-003 -4.099445046379634E-002
  -1.07910132562620      -0.417713352888757       6.886163843436356E-002
  3.553365597006975E-002   1.01690751847492      -0.577695822474168     
  0.529036031279890      -0.641694016584660      -0.956664893112686     
 -2.291162931871408E-002  0.675270180653447       0.413227748052838     
   1.39906397663370       -1.02132818083189      -1.444526539935439E-003
  0.628327372316353      -0.506011144161140      -0.229525110701909     
 -0.237541960541212      -0.906582935139477       9.007117388920657E-002
 -0.358801998543000      -0.828012362321308       0.363570913186862     
  0.486479371617930       0.789366107128067       6.075154800925136E-002
  0.334358064117343       -1.31607268990366       0.701295909630792     
  0.503182283289874       0.225650288506666      -0.363253907173061     
 -0.489838348148092        1.23388080093808       0.702457546237502     
 -0.842066264728322       0.431590023372152      -0.374916509643490     
 -7.329474950554211E-002   1.30956542791433       0.996004699645590     
  0.313638515612784       8.810790977438293E-002 -0.802123516614065     
  0.167192260489872       -1.05789687821211      -0.520395472008100     
 -0.644399599419188      -0.799420114900002      -5.026988266485230E-002
  0.503270620324178      -0.751872565222663        1.04895068375470     
 -1.916221075033452E-002  0.206848105075587      -0.292997278257450     
  -1.47673534067926      -0.417823393835360      -0.675101261003202     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.8239522625477        3.73674335592585        37.8108829525284     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.00854875803051       -11.3145392156400        4.76925831951746     
**************************************************
     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
--------------------------------------------------
  2.481911113560135E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00492394159083       0.180160519143347      -1.341554972807661E-002
  3.496839010111224E-002   8.11609089259797       0.188165686597681     
 -2.678816244356996E-002 -2.927976173996360E-002   7.70318057379110     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.52165428509176        7.14711270048161        1.48704902681155     
   1.54763153253943        6.87366602674128        1.43769018825839     
   5.41235582457414        2.91110064856169        1.39588997751213     
   5.14213276329802        6.53417847327962        5.42542288634028     
   1.31793156977907        2.93535551598820        1.46097332734527     
   1.18430352219989        6.60601604032814        5.27911025111965     
   4.92068624682747        2.65169947237986        5.37746086832871     
   1.03857033578399        2.52081218799383        5.16775624335533     
   7.21747416461474       0.760124895030303        3.39652131146708     
   3.26319789731691       0.696945055130102        3.29200131464886     
   7.19392134376562        5.00548668683417        3.36672511263125     
   3.21066393417196        4.81207884673393        3.47411345064607     
   7.28574666266673       0.830677495015812        7.12707764507669     
   3.20207862708328       0.594807021320838        7.08373677532101     
   7.28653056063003        4.88699623626171        7.16868189901990     
   3.24979375948781        4.69774714652697        7.25723639532831     
   7.43825046873824       0.508781997576394        1.44099889179763     
   7.04317610950368        6.89639451890834        3.90597385171281     
   5.27162210491727       0.968145270854912        2.90281470738878     
   2.72795484305788       0.948060008025359        1.34508934533519     
   3.72104369681221        6.77772863806039        3.05607702943335     
   1.25832402852495       0.339403555061267        3.73782120129485     
   6.85262965735425        5.24730905910464        1.49278999729239     
   7.51454919480159        2.92060599972257        3.00765328726596     
   5.04271033659833        4.59976449868207        3.81497918463472     
   3.40761415032451        4.38748020889965        1.57615116713990     
   2.95321825845568        2.93874273762834        3.77002601528743     
   1.39028705460800        5.23523408182563        3.08623965120515     
   6.86298141789888        1.16294162167574        5.26322502551718     
   6.97244751575603        6.87802294098404        6.88500843473460     
   5.25946610238419        1.13574422551321        7.50625554905848     
   3.66603924573695       0.238968856726787        5.20762418069575     
   3.72820640369248        6.80608393889226        7.65006371645894     
   1.13522899984949       0.168742263687535        6.66369128523071     
   7.55489285097708        4.52672740599641        5.31152684210874     
   7.48279555495963        3.07842479174917        7.63260121724993     
   5.20436053319561        4.56482457417057        6.99086599574529     
   2.96635553732605        5.20689417423621        5.24155135246512     
   2.92793077310685        2.52548860100710        6.87854534753597     
   1.46995321231198        5.05274091552736        7.66450636771829     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.334641874317     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.597430334263203      -2.041265290968505E-002  0.263069399789706     
  6.423522600637201E-002  0.766047537465519       0.557307185768624     
  0.303428897311767       0.464063763400527       0.691450707324655     
  0.173268782835876       0.448583312586583      -0.598440793283389     
  0.593050714689591      -1.811717525591695E-002  7.872779788416437E-002
  -1.30958621608413       4.617123967631574E-002  0.324308556434673     
  0.602390937973749      -0.114516231507475      -0.596552243257638     
 -4.567591432660379E-002 -0.503276317174862       0.385054769001671     
 -1.078151131232692E-002  0.431044497891542      -0.733098597046041     
  9.456740670442329E-002 -0.548847699008464      -0.246316748022776     
  0.285849900105470       -1.11435299070522       0.650955656270385     
   1.11461573408963       0.753963814548847       -2.12755672874783     
 -0.815205383551019      -0.581215494839926       0.289522395986533     
  0.255019023804079       3.464428280926792E-002  0.686156772934929     
 -0.589350290359464        1.25299584656201        1.25022071607512     
  0.858183100273232       0.482945323410551       0.621712979899740     
   1.05430002798399      -0.107706625926447      -0.874824257028381     
 -0.149718782189187      -0.708740855679844      -0.799954022736973     
 -0.390544435422250       0.728748007856966       0.543348592259516     
  0.133128634857849       3.288033596048223E-003 -0.208639266985183     
 -0.994683489340643      -0.525062369729550       0.272754786897742     
 -0.243925469417384        1.22020790191924      -0.771485171591409     
  0.550962042086133      -0.373201843130967      -0.427427581522143     
  7.374210712301504E-002  0.581059918763031       0.321850073014677     
   1.09061056112528      -0.727070915147816       2.938133232022591E-002
  0.595995806135063      -0.665896784144316      -0.400758503150943     
 -0.486592960130094       -1.14108084556614       0.106676021400870     
 -0.719040534774571      -0.728936751558712       0.323825775834025     
  0.309791524827957       0.872793356293976       3.210417693001663E-003
  0.425341933469957       -1.25071464061329       0.686828233793632     
  0.695933959811812       4.238945995609650E-002 -0.337141200448938     
 -0.398467450931221        1.25138304154452       0.371783156905496     
  -1.03799108245382       0.610788056232770      -0.469656872996539     
  5.615289885447745E-002   1.35100306534625        1.19551446636617     
  0.312058632640357       0.278730232667930      -0.501920230451960     
  0.406137046685721       -1.11356189754430      -0.541151988837725     
 -0.879835530592318      -0.937721980597591      -0.248005746296160     
  0.376538770877627      -0.672117119778382        1.65637317735553     
 -0.252914562153855       0.614212864709253      -0.549548340047848     
  -1.49866536767215      -0.422758787461185      -0.866300488635558     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.2709601737079        3.36273648278702        38.3443450541784     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.39853502896600       -10.3324062651239        4.84424333579243     
**************************************************
     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
--------------------------------------------------
  2.481911113560135E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00462650795738       0.187174032562942      -1.331388482934013E-002
  3.497244722186729E-002   8.11759830421444       0.188904968109143     
 -2.678051889125888E-002 -2.927140725164000E-002   7.70098260057102     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.51939750056443        7.15696765577714        1.47911284463981     
   1.54217862594829        6.88731935630330        1.44259051851017     
   5.41710723264889        2.91702469965764        1.38331745082136     
   5.13630105148648        6.53506950139019        5.42911608514779     
   1.31957412760236        2.94937873721645        1.46181061948512     
   1.19803672490829        6.60824864728603        5.28607691280581     
   4.91701982943392        2.65760423081885        5.36712603758208     
   1.03368239154086        2.51789130002971        5.17237187482562     
   7.21855437263304       0.763011470777796        3.40207910974876     
   3.26154646140001       0.720127196026816        3.29297881786415     
   7.16752732087688        5.00574045211149        3.36713582190732     
   3.19470059161820        4.81030416797584        3.48479942103093     
   7.28040904766722       0.843103523052335        7.13628003012536     
   3.19668742701103       0.607444651646844        7.04646619888280     
   7.29976061264495        4.89222418056974        7.17266970395600     
   3.23717013351919        4.70634854255969        7.26222382672038     
   7.42375867046578       0.520195194273621        1.43131688072017     
   7.10443834644535        6.89332812492740        3.89741277767259     
   5.30472884163168       0.956703375951493        2.89965865401490     
   2.75174177347200       0.958943636872110        1.34289179046199     
   3.68240903615401        6.79618654674906        3.03311589758171     
   1.27614778101947       0.337539292095419        3.74781677513604     
   6.85381595658495        5.20461914189354        1.43683701967298     
   7.51826190460080        2.92141863698788        3.02944527526649     
   5.08223802547201        4.58026353924081        3.80444973053246     
   3.41934670587001        4.39700093304709        1.58687368621703     
   2.99600242203775        2.91937823337855        3.79255454484641     
   1.40159518236160        5.20072924744103        3.09205378924050     
   6.88797174701158        1.16564836858502        5.25942183874958     
   6.96761871149997        6.85947785699215        6.88993238145414     
   5.24583214799308        1.16365014587644        7.47860933197882     
   3.64231705617633       0.246479266976734        5.23375010417190     
   3.72951958239443        6.81011432811840        7.63176677317638     
   1.12474976708216       0.189234343864801        6.66773472170049     
   7.55264155168429        4.50191709372614        5.29234156885118     
   7.46799257658400        3.05632793471471        7.62233175948970     
   5.19814963845866        4.57307243961340        7.00336210928724     
   2.98421898802645        5.19107927007743        5.25216767948815     
   2.94527546530710        2.51033785054283        6.89574778393833     
   1.43709731214604        5.04108500061050        7.68530839099201     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.364409517533     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.629470885554039      -0.229256100339078       0.200117058979516     
  0.195300324416310       0.767328601128565       0.672757063830055     
  0.251051080784754       0.500530833650709       0.745529872015372     
  0.329734211218768       0.418794932660883      -0.616863846264103     
  0.483805315077843      -0.123426409480240       0.107697333091261     
  -1.34128587669069       0.113454620313994       0.273703195372865     
  0.829094240788394      -3.169335449758845E-002 -0.454438020769373     
 -4.709195528394730E-002 -0.555435252684253       0.337130642503159     
  0.165237926159738       0.448299269228423      -0.822361461794108     
  0.213699995522268      -0.604926658666074      -0.295141983091457     
  0.463884167458748       -1.26926349667415       0.389085671405841     
   1.81580771117473       0.496650541782706       -2.39275248007430     
 -0.849958020105495      -0.475744965388470       6.822843005497867E-002
  0.222836636650731      -0.160825618587303        1.47805243537269     
 -0.755710611420948       0.845513672847451        1.01722181092135     
  0.980227482489627       0.384566761090411       0.732742428020901     
   1.14656517033495      -0.192774091586325      -0.756944785145827     
 -0.486442211831823      -0.591120114687389      -0.740473115785534     
 -0.552098109845798       0.653519505278989       0.658937313238835     
 -3.510226723913718E-002 -2.857538358765490E-002 -0.374804289716085     
 -0.802831399555913      -0.581276229511875       0.451636878823097     
 -0.524636503764412        1.19526028568906      -0.822767087687340     
  0.473946052593868      -2.559172270479916E-002  0.131765522628186     
  0.155954080907756       0.456883780246566       0.131092354660157     
  0.549127209584867      -0.291788003441946       2.112288313021194E-002
  0.454046135513195      -0.676670125694739      -0.482778674842545     
 -0.658651116369046       -1.06313363314818      -2.228361991640026E-002
 -0.927082222192811      -0.577054203631238       0.261865274388107     
  0.149732427438005       0.795005510766535       7.465378850680822E-002
  0.422262009155714       -1.00467411124276       0.571335236475998     
  0.870933248734253      -0.231266965211520      -0.235763871119246     
 -0.174223424907711        1.03342435007147      -0.105139720838490     
  -1.06577092364757       0.649641866641857      -0.434523236215343     
  0.117882652042761        1.13230460665757        1.18320478145208     
  0.267437859293959       0.533037567081771       2.391674015892254E-002
  0.582553571515823      -0.898195684708034      -0.569541270575970     
 -0.927406610250812      -0.900272541707143      -0.419496684043662     
  0.247226049510781      -0.521883553661124        1.70632716590109     
 -0.443666531151644       0.970502087792139      -0.719998528340452     
  -1.15630795000976      -0.377663354903505      -0.963497281376597     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.8046390070276       1.303768662277446E-002   35.9752423425026     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.70446656872825       -9.93664815331405        5.16566709508178     
**************************************************
     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
--------------------------------------------------
  2.481911113560135E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02233182887992       0.369147160077474       0.100651955834807     
  3.587337311174994E-002   8.13649433546350      -4.745094395323438E-002
 -2.734481855994532E-002 -2.988819311286720E-002   7.86325211994761     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.38573480303597        7.16430163832842        1.46260252786604     
   1.50350605023505        7.09226128575033        1.45604765661692     
   5.49888179417476        3.13200607578737        1.42961842988711     
   5.16308473439470        6.68080521768380        5.26927568987315     
   1.44857313501076        3.01717624680952        1.38086187839161     
   1.04153365957533        6.63670205304936        5.37046968537488     
   5.02591698907908        2.60779577719344        5.24370507302095     
   1.10039835105323        2.45826308280022        5.36247675289116     
   7.23113912614494       0.952329105241407        3.46662367017440     
   3.15426444156969       0.697403073725273        3.50680203475844     
   7.24664069333913        5.21809028259270        3.41232993720940     
   3.26838691622461        4.92625949263093        3.42962071010575     
   7.12865725443889       0.914560276408242        7.23811895005139     
   3.29334284179080       0.734042553258299        7.31244775996216     
   7.34871626065863        5.06038230699142        7.37146096503129     
   3.21977286941982        4.88265603708643        7.34271998140143     
   7.43324323665605       0.782804667717685        1.56135322800650     
   6.97765954450232        7.03429908096255        3.71569420510526     
   5.31557252260688        1.33276150664284        3.05822529537689     
   2.72663433543321       0.925722506456314        1.42196721970602     
   3.80665961991079        7.07811570710331        3.17412090848550     
   1.22941534459408       0.302116382521393        3.76851654747635     
   6.73248375999812        5.37926261992862        1.49458148640996     
   7.88779028449428        3.36497210965357        3.28038791430677     
   5.09872382743389        4.56347575615264        3.67586760608584     
   3.60868757479422        4.56844013914288        1.40021525901798     
   2.85182461277194        2.73895479441591        3.72759570334252     
   1.48968096767742        5.34813927183177        3.07191358130103     
   6.98239573889248        1.27583021969565        5.32149716959480     
   6.92432761050146        7.01296695166002        6.94134479032734     
   5.23774472994325        1.40692613752906        7.53310547514396     
   3.61495281744585       0.491409987624267        5.36633265528600     
   3.73620579437687        7.02602264489209        7.59601444074150     
   1.01141738648320       0.445782749302838        6.97559519070656     
   7.70744421048602        4.94005633765147        5.39255463592802     
   7.62596422821473        3.31165322796077        7.82292142734242     
   5.25274961027138        4.70436836197099        6.82821249692413     
   2.98205668266527        5.37445454799971        5.35224030221457     
   2.84773273611575        2.76721908719321        7.09620030602224     
   1.39680819327239        5.20857956104136        7.60835431204706     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.672086551829     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.299301536122373        1.16395613689012      -0.608060871206798     
 -0.613093906659623      -5.954060143383440E-002 -0.451512508929262     
  0.369112013674046       4.804043025946945E-002 -0.150982366576035     
 -0.371677801268917      -0.520855348216709        1.37991186154965     
  0.382243420292220      -0.176248124088893       0.678491379809232     
 -0.163899451058071       2.609734352060719E-002 -0.205584758244644     
 -0.690927085561344        1.35152471109978       0.514311421428819     
 -0.277866154676994       0.579477414977233      -0.372004242105607     
  0.261985110187111       0.359430729647194      -0.916454798463891     
  0.756921044285010        1.66489943170825      -0.888428081503535     
   1.33029207324177       -2.16012316217099       0.555979920523935     
 -0.100268486712697      -0.459758408113319      -0.320658082750125     
  0.281638358951350       0.169933298605793        1.38167396824627     
 -0.732708863482029       0.921433801788728       0.514498732726042     
  -1.40593013710153        1.64004930777832      -0.520480048538724     
   1.90233741639663       1.245271944948628E-002  -1.17218575913381     
  0.305318472008746      -0.489135978034684      -0.621612704549481     
 -0.261861775480235       0.271305642081835      -0.269456299282216     
  0.262679763410400       6.735881725814175E-002  0.474260831080711     
  0.551555104453142       0.258469347928257       9.801711779378521E-002
 -0.598326646066493      -0.508065829667356      -0.442137278503379     
  -1.18638707418923       7.541453872833084E-002 -0.282036421271224     
  0.954185487203569      -0.575990418726160      -0.152978498537054     
 -0.913587090944227      -0.284279002822550      -0.656645834341089     
  0.790751722946457      -3.218749943091197E-002  0.374205534441758     
 -0.358678773740560       0.106438000260619       0.210256514469932     
  0.236940911964866      -0.734298992117950       0.138833808296760     
 -0.752164721889649       0.110179882102879      -0.398540350045547     
 -5.060517966192458E-002  0.489783096413148       0.464344702552009     
  0.300287820396009      -0.236421828845143       0.683796993423723     
  0.865857156513873      -0.342792839865212       0.106678943959007     
  1.296565947062470E-002  0.451617545621426       0.477698692090107     
 -0.609827765955039       0.110411829720626       2.506012560235778E-002
  0.288189968073555      -0.271928455825075      -9.609512089154633E-002
  0.149069074274003      -0.283777323513326       3.614657735160272E-002
  9.059297768048351E-003  -1.11412331784272      -0.422317916611350     
 -0.895764576321351      -0.608532737858092       0.538121933835135     
  0.376818009579291      -0.524610237697726       0.196404237968335     
  0.100681112848065      -0.688859312641607      -0.442324057017920     
 -0.811034619706926       0.161063242672951       0.545147971724097     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.2246189236088       -13.0249677616236       -20.5401128048678     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.41408076057046        10.3209008775070       -6.95148589281949     
**************************************************
     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
--------------------------------------------------
  2.481911113560135E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02316636173334       0.374515382552955       0.108580589159071     
  3.588959073471645E-002   8.13230457739298      -5.745003127232992E-002
 -2.734995795544271E-002 -2.989381052974531E-002   7.86473000002530     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.38319916846346        7.16035748232239        1.46804810781077     
   1.51131273978700        7.07985132083575        1.44151511320035     
   5.50295670767890        3.14042276273910        1.43422035832280     
   5.16212168513485        6.68052504693266        5.26623100902728     
   1.45436228316230        3.01516502468159        1.36761125085016     
   1.02399917950178        6.63064887727314        5.36399316772994     
   5.02785963369052        2.60933773100335        5.25603227589893     
   1.10588350904379        2.45611182389315        5.36724885554684     
   7.25116229430319       0.952063761942362        3.47281408378136     
   3.13218459980912       0.696945904892417        3.50201107134049     
   7.24481137180125        5.20509537408992        3.41689558479105     
   3.26859559933988        4.94870646906661        3.43821830257328     
   7.12556907580751       0.926328359602566        7.24884902694028     
   3.28129238207420       0.742098703091474        7.31442261480879     
   7.35600306707754        5.07444802390469        7.36326619510814     
   3.24157026713940        4.88151816929337        7.35933887372559     
   7.40103496815227       0.816481598193279        1.59303028782266     
   6.97444247614275        7.05289584618462        3.69816710965953     
   5.37737392116470        1.37471091756449        3.07894889018525     
   2.74233098466043       0.907480725124026        1.43476535842036     
   3.80917867480021        7.07771235762994        3.22419646419248     
   1.22746543496957       0.323250138070158        3.75924158946215     
   6.74247375900621        5.37928179829744        1.47542538017262     
   7.90387024186212        3.38004927721811        3.28301177776403     
   5.10269918497295        4.56198855923596        3.64352954927060     
   3.58663704964273        4.58261644522998        1.42104350745973     
   2.83372245163082        2.73498383029569        3.69500762605645     
   1.52802492830471        5.35403599864517        3.07942189278531     
   6.97722748784558        1.29283961445522        5.32522395700097     
   6.95463138700455        6.97783288228776        6.95035762555845     
   5.22768161017582        1.41369870557761        7.54130940399469     
   3.62218514915143       0.489750018873575        5.35486570709256     
   3.74028276437566        7.01401719318835        7.55115788389656     
   1.02187263358455       0.472504531407643        7.00330392400770     
   7.69656179050638        4.97939618782577        5.34907266795058     
   7.64788819659892        3.31304330716751        7.85550664466238     
   5.24598953139884        4.69914652491326        6.86173016973194     
   2.96439692432455        5.35879547704183        5.31061855894258     
   2.85923413459947        2.70243479254090        7.11045462559416     
   1.39049300686988        5.22576699749393        7.61418493242867     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.514576238951     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.228355334831215        1.13532216305823      -0.492347280351614     
 -0.765941074757521      -3.457781408644997E-002 -0.306577656929426     
  0.402037705566417       2.133922339406820E-002 -4.794370889513035E-003
 -0.361447900485378      -0.475644457693210        1.31860495965960     
  0.445468237814579      -0.193242684763740       0.983597700749634     
  0.105902593993081       0.183492752035274      -0.344357900466612     
 -0.779744201248574        1.26104798070393       0.208124687583662     
 -0.246403889201974       0.611715784199476      -0.613359075014013     
  6.123532507901409E-002  0.588302299464489      -0.736094060663537     
   1.04487139292735        1.83814566173619      -0.724245323975950     
   1.19111070791505       -1.71707808480593       0.293691218280187     
  0.259979183606342      -0.800811985577192      -0.571730766068892     
  0.325395708785276       0.172014179541598        1.41793644754600     
 -0.539962741901938       0.588097163627888       0.392928468158344     
  -1.32073149893445        1.16206519510924      -0.253377566557302     
   1.48513048263779       0.170516027649902       -1.26056929079318     
  0.602909328557112      -0.716982197126687       -1.18242080436735     
 -0.244258120816039      -7.176658616694440E-002 -0.235637059724896     
 -0.181903280119026       1.356238456907729E-003  0.493523984094220     
  0.578895031694280       0.166204324880536      -6.616190790317611E-003
 -0.372255730130781      -0.512576233130622      -0.940059040041740     
  -1.40363939093866      -0.141928374149857      -0.101168192168775     
  0.885128141015739      -0.424820716852475       3.295816053224044E-003
 -0.873862100489507      -0.326999146982668      -0.612109159300539     
  0.876935952204500      -2.140967835970790E-002  0.623022339525001     
 -0.215153588218673       0.113014376761113      -0.126130260622460     
  0.293365153628385      -0.779671783126457       0.352071407424622     
  -1.43844570913705       0.373788463226946      -0.585150557068842     
  0.146003128017580       0.369612481786292       0.782947241684741     
  0.134451689445970       0.242564877637458       0.638690897265752     
  0.952157478084669      -0.471869885257035       4.283431814737335E-002
 -3.081911442987667E-002  0.627408975975087       0.721379185512615     
 -0.534698866428540       0.281160887947053       0.249812717348440     
  0.165431314967536      -0.433070034599792      -0.223814260537463     
  0.129633357090258      -0.527624777669881       0.533486050619108     
 -0.202546108947280      -0.788519572109162      -0.829568906451974     
 -0.858151808280686      -0.621630633369752       0.395465795287638     
  0.501469583653581      -0.572178341620205       0.891671073219423     
  2.088669467428052E-002 -0.183711792434941      -0.508714386856861     
 -0.482371977304200      -6.625052800809704E-002  0.328838172174382     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.1282198168376       -12.0115994082500       -19.0263806284238     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.03862635123445        12.6360587930005       -7.14022755397780     
**************************************************
     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
--------------------------------------------------
  2.502375433204521E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02444624428502       0.379326892735505       0.115285752089241     
  3.589360162099080E-002   8.12735730095579      -6.488265904745011E-002
 -2.734946296295481E-002 -2.989326949740015E-002   7.86458766041696     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.38062257038050        7.15796152669522        1.47344629737796     
   1.51710634498554        7.06649071974855        1.42757903324994     
   5.50689475968543        3.14778674696023        1.43830348270018     
   5.16022164161215        6.67930372139466        5.26596831327846     
   1.46124399976715        3.01209706955630        1.35606368184170     
   1.00661096980717        6.62526296256916        5.35839976264420     
   5.02923521376570        2.61174888043817        5.26772396359868     
   1.11072585995194        2.45513719335649        5.37141251018839     
   7.27359466546272       0.954182752312513        3.47397334262611     
   3.11182549416785       0.705448641815307        3.49297303816899     
   7.24833381557990        5.18478691982678        3.42222420435903     
   3.27273465678839        4.96784682634083        3.44536480490851     
   7.12625254421383       0.937440149637686        7.26397492142010     
   3.26839996111399       0.752110332603634        7.31709418203956     
   7.35798692959673        5.09123725401500        7.35219454626099     
   3.27149514931077        4.87946581396809        7.36919439476181     
   7.38157813861861       0.838359235434931        1.60404659461056     
   6.96886605444504        7.06652665366642        3.67898051718157     
   5.43361765334818        1.41827769574186        3.10611851071673     
   2.76492553854943       0.891666737943197        1.45136010491266     
   3.80683510945930        7.06710367876942        3.26374824662748     
   1.20555816487038       0.345575209434767        3.74520694044067     
   6.76366469856280        5.37279630147162        1.46428644509598     
   7.90831083783759        3.38691378007231        3.27472733700084     
   5.11808377976609        4.56327841134855        3.61626392841748     
   3.56084117581870        4.59417434434896        1.44164722436913     
   2.82025792540694        2.71766052548209        3.66860208097948     
   1.54349666020870        5.36418735853096        3.08217508242929     
   6.97151004108992        1.31622949955624        5.33559910060603     
   6.98814425142662        6.94238452113466        6.96958958918370     
   5.23003147341376        1.41539045948441        7.54804611284159     
   3.62725611958555       0.498409517784982        5.34975509185601     
   3.73503401344648        7.00722228588759        7.51010754182798     
   1.03619580816778       0.493082705690301        7.02643924448232     
   7.69045687388343        5.01247175140210        5.30851039869687     
   7.66507592759191        3.30026082665063        7.87649012258436     
   5.22744015748648        4.68127142766985        6.89760421008137     
   2.95493553190313        5.33422832226594        5.28047453907626     
   2.87232604706594        2.63577996963192        7.11626305431836     
   1.37482950452678        5.24290611974767        7.62635868843186     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.401221948057     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.267927344852300        1.00915766904507      -0.360529172832851     
 -0.877315043614736      -4.338769930997544E-002 -0.227302688204607     
  0.479481402100008      -3.251905014199081E-003  0.115469043817003     
 -0.339137284727625      -0.356172548857260        1.19567382139895     
  0.399736668995447      -0.180180100847830        1.16258147724269     
  0.405638547410486       0.295246429180193      -0.470029157658910     
 -0.810822034429817        1.12536461383416      -8.674916246234222E-003
 -0.265894053449792       0.575529305079536      -0.756493319400861     
 -0.204256102993859       0.799590667897658      -0.501177548384444     
   1.24087696402332        1.70848980699357      -0.493352769261296     
   1.00577263074858       -1.17068456598650      -0.114092893642067     
  0.408887483949654       -1.03795596223146      -0.920053794308926     
  0.419566619021363       0.269493677429879        1.44076782364157     
 -0.292178090145069       9.907147363949434E-002  0.285128888300278     
  -1.07079466313149       0.367055870186834       0.167735336324868     
  0.823420103194361       0.355442250647351       -1.18040012038420     
  0.740105716208067      -0.872809885116736       -1.53218097144591     
 -0.275922426011774      -0.360445489823905      -0.137884233404673     
 -0.548313795214976      -7.184198917248423E-002  0.429037116609188     
  0.582894430585358       0.134051530668391      -8.929128647813632E-002
 -0.224322996376794      -0.316848683986596       -1.27136988626255     
  -1.26642892893953      -0.314814837611263       8.692387357064345E-002
  0.679804541052950      -0.223408543149454       4.536932873479200E-002
 -0.757889241453093      -0.404749938782007      -0.511949523060040     
  0.751839076508763       1.097257000499857E-002  0.815466574414214     
 -3.502797223741873E-002  8.486665243390647E-002 -0.425437514561212     
  0.318289974749082      -0.698030927539044       0.481103384103420     
  -1.68827364450340       0.456404476871944      -0.602259721449396     
  0.374539124859609       0.193281605271585       0.917244552302273     
 -0.145391495170270       0.754492489451170       0.472863365699559     
  0.904954136373056      -0.576995854896794       2.931479519597505E-002
 -8.331746233374931E-002  0.687621150513233       0.721363494331513     
 -0.392600914427221       0.310530689908960       0.451400065937161     
  4.444581126376591E-002 -0.570113274932887      -0.352916132796757     
  9.017531010271466E-002 -0.738900688769393        1.07434195027485     
 -0.385633531166643      -0.352009126404636       -1.18015893233416     
 -0.693121415260299      -0.535359957203430       0.255295824337729     
  0.512916857626271      -0.557072038013390        1.47133158028936     
 -0.102993476710694       0.507079914834537      -0.529485162215947     
 -8.431244232524527E-003 -0.336818115515779       3.927809683050613E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.9934935376968       -8.77090241535887       -17.4883897405957     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.34567031582603        14.2178141079376       -7.30747232256021     
**************************************************
     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
--------------------------------------------------
  2.502375433204521E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02568419222306       0.384844846009428       0.122962607550211     
  3.588751466958739E-002   8.12242960173797      -6.937273912310001E-002
 -2.734309972558999E-002 -2.988631440765160E-002   7.86275785344328     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.37822626832046        7.15684005052447        1.48182031876822     
   1.52092639259924        7.05234037133163        1.41559399435996     
   5.51060126692850        3.15517530075165        1.44399628983600     
   5.15819602197423        6.67702925328369        5.26939889823163     
   1.46799554642620        3.00854637521920        1.34660360723523     
  0.989499987355951        6.62088602016621        5.35502646450411     
   5.02958617506357        2.61693348463906        5.28058667171763     
   1.11543883637000        2.45614218883247        5.37568390465478     
   7.29704441225211       0.959573822604952        3.47368321646139     
   3.09483280427996       0.721011279988175        3.48203407293784     
   7.25492702181676        5.16007850859273        3.42877484513290     
   3.27894875482348        4.98362893007498        3.44918392611757     
   7.12933642512079       0.951829790458308        7.28634460190242     
   3.25727402188005       0.761087118331573        7.31863616981580     
   7.35606586894759        5.10978087303771        7.34073657378947     
   3.30565811794844        4.87888080590511        7.37330210380817     
   7.37782828965923       0.848155340885275        1.59432529852347     
   6.96002870704458        7.07381013690902        3.65875656284264     
   5.47677739837068        1.46222790242283        3.13984959395022     
   2.79652114588003       0.877408957356768        1.47198011341009     
   3.80286928631646        7.05022377703844        3.28939340327414     
   1.16833850413978       0.364115608838290        3.73140507671359     
   6.79456244937965        5.36431552118214        1.46466873193153     
   7.90413983924399        3.38624009535957        3.25683011539120     
   5.15019610839352        4.56920312155889        3.60258858512870     
   3.53298595945989        4.60945553950238        1.46224537527971     
   2.81233714953616        2.68683272326717        3.65425718768344     
   1.53183406254679        5.38158864936489        3.07862910944862     
   6.96960553573548        1.34470866059524        5.35479957604627     
   7.02120200711795        6.91579391210711        6.99314460588197     
   5.24490452624219        1.41348109107537        7.55459864393759     
   3.63019608991047       0.521540962090617        5.35312883720997     
   3.72600418928957        7.00480647836726        7.47706549551439     
   1.05137689004131       0.506517466672933        7.04055605817073     
   7.68385397135723        5.03641782799405        5.28338609710945     
   7.67827699941269        3.28173823754250        7.88508760609105     
   5.20029863826914        4.65308954543768        6.93855655281028     
   2.95567900555362        5.29902687221943        5.26974073388258     
   2.88458202245560        2.57517948861240        7.11260020058584     
   1.35747558620862        5.25654452785244        7.64298680173509     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.379015149840     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.379418144715862       0.871106457223250      -0.251490725614205     
 -0.953253121482830      -3.273686183358499E-002 -0.207789297955669     
  0.584386459229766      -3.564060277469218E-002  0.200132114037160     
 -0.332493903666982      -0.170510660777613        1.02312941081875     
  0.281778159931856      -0.141842366494683        1.19623266638664     
  0.703485034768139       0.366668763805576      -0.563494738976328     
 -0.783100141948988       0.956492979796657      -0.129608389785112     
 -0.333224379855111       0.480379071272138      -0.781511622965411     
 -0.644727760069281       0.976275139710485      -0.340716156557417     
   1.35464861525169        1.31728194556128      -0.193980981186347     
  0.827542291367028      -0.568161105351766      -0.568349356791335     
  0.282702819030057       -1.12160580625132       -1.19910010429590     
  0.580637243591047       0.403363257053836        1.41607521853073     
 -2.112331375788390E-002 -0.558913039480211       0.233496896598096     
 -0.726878480563146      -0.552424150103271       0.651719299802310     
  3.834170681762415E-002  0.525294577708633       -1.00032454136804     
  0.701812866776964      -0.935346740453734       -1.55201385689186     
 -0.338310548364256      -0.526293568104234       1.795162251464119E-002
 -0.729330922459867      -0.173267206961366       0.255549793453688     
  0.535966230004548       0.160588089374188      -0.178162603578013     
 -0.161396450248244       1.540992967783878E-002  -1.36609175924267     
 -0.721883824858432      -0.439880360983459       0.244045687276376     
  0.400635032774757      -4.696689918081885E-002 -3.949023675468538E-002
 -0.590936976573830      -0.504584761022250      -0.360633259745810     
  0.324310578871745       6.704873773479048E-002  0.901736472654770     
  0.172652283682165       5.323036780624399E-003 -0.627694229862484     
  0.297769205751133      -0.449182527363639       0.494420525508207     
  -1.35906956223672       0.309824733867675      -0.385631410021685     
  0.577416530918706       3.472830807354578E-003  0.889310798751811     
 -0.487337851387032        1.27638982598266       0.246820871249693     
  0.740836032834773      -0.620776149287460       6.703616258097976E-002
 -0.122858435885180       0.567251424488536       0.492324754700991     
 -0.221071303830354       0.217141327427867       0.592838639856902     
 -5.764679394037958E-002 -0.675551318789914      -0.446390211534625     
  6.684541984740966E-002 -0.901309920954842        1.53543849884110     
 -0.501871306130468       3.767745347850125E-002  -1.39476218844375     
 -0.355547968784840      -0.380056250259384       0.116673008701418     
  0.434907201868280      -0.501987590601526        1.74793487052249     
 -0.256554386343284        1.38655454982600      -0.484703189327795     
  0.406216794310761      -0.581849174595432      -0.269988345991082     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.1995394638159       -2.59111802901155       -17.1364768170094     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.36489791391133        14.7541942941774       -8.01046273978952     
**************************************************
     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
--------------------------------------------------
  2.502375433204521E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02667583456493       0.388239873325407       0.129423810034333     
  3.588291781159630E-002   8.11749525580429      -7.430180329755473E-002
 -2.733752978698173E-002 -2.988022640235397E-002   7.86115616676991     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.37656381099865        7.15491928976572        1.48871904409447     
   1.52307758712520        7.03747456091064        1.40206020553765     
   5.51460688560097        3.16121419941857        1.44815393653303     
   5.15512428635933        6.67282707864533        5.27441901933105     
   1.47432232370684        3.00343414378922        1.33779724775603     
  0.974318875679796        6.61644365432172        5.35080559641399     
   5.02798615445233        2.62380214451578        5.29363721970349     
   1.11850936700591        2.45792125467027        5.37936983451751     
   7.31759297389385       0.964506390981344        3.47002413713368     
   3.08215609508015       0.743216545571854        3.46942863005824     
   7.26418931624443        5.13083472714641        3.43256597968994     
   3.28647689227966        4.99283080033279        3.44675401033012     
   7.13545213810903       0.968068164901211        7.31501121389452     
   3.24691597696333       0.766371144443043        7.31857577764651     
   7.35078507264923        5.12371991623819        7.32917529038549     
   3.34008461170760        4.87912088340153        7.37091868606205     
   7.38653737678186       0.844007918310956        1.56139508535488     
   6.94629210361200        7.06826707298788        3.63600075999983     
   5.50658205134671        1.50442419093327        3.17737707058322     
   2.83275061755815       0.863574094831354        1.49657342242030     
   3.79836073784058        7.03000001110010        3.29536855342949     
   1.12375367329062       0.374290330011555        3.71848960599850     
   6.82779665099460        5.35248811104212        1.46851675047280     
   7.89093685350691        3.37458437379288        3.23076492902400     
   5.18736885925162        4.57537372393758        3.60128279219744     
   3.51017800720333        4.62367394690006        1.48038528926812     
   2.80860907041842        2.65032404025916        3.64807705933780     
   1.49466723260981        5.40187994554133        3.06890157324340     
   6.97614205372507        1.37297134818680        5.37887980236636     
   7.04976863641633        6.90777059098131        7.01718785588571     
   5.27040670327814        1.40401877816954        7.56148777509595     
   3.62907919642850       0.552655215053889        5.36018521421740     
   3.71312180441246        7.00304132631004        7.45231233988771     
   1.06270590719259       0.510151042185517        7.04779663843994     
   7.67654541233406        5.04539885426715        5.27887326728280     
   7.68656717298380        3.25881217392926        7.87334782930061     
   5.17281956024317        4.61631096523949        6.98127939323156     
   2.96289441871332        5.25262180363827        5.28229586935271     
   2.89451360392909        2.53295990894062        7.09908887779504     
   1.34253115664324        5.26305889187991        7.65643027142093     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.445473512962     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.514025466052888       0.766013208237862      -0.186113173333295     
 -0.999130492466291      -1.188800067017050E-002 -0.239396015945509     
  0.688308600465797      -9.760256219377629E-002  0.256832541902997     
 -0.333575142671997       4.628448870349713E-002  0.806897649485338     
  0.108034053025410      -7.352737513153884E-002   1.08627294846396     
  0.928304569337140       0.404985721453083      -0.588785600287756     
 -0.670754373141275       0.753768215479977      -0.157893497090742     
 -0.432540109018982       0.362161539370145      -0.687723683806124     
  -1.27615947900692        1.10781707046749      -0.288836386322693     
   1.43630315591425       0.670822056416370       0.137912726601187     
  0.692129657754473       1.394161029280967E-002 -0.882002573621076     
 -9.020982558961795E-002  -1.05669156637882       -1.19205162602782     
  0.777840893478979       0.487913144385409        1.28093827057542     
  0.224962918275321       -1.17994513009672       0.226889811025240     
 -0.379445424525895       -1.27312367349768        1.04721458648572     
 -0.870701771878119       0.635509016479004      -0.754176961633127     
  0.538453499428109      -0.904748215964949       -1.19959646846339     
 -0.402844889567628      -0.521496289485561       0.193795942297512     
 -0.748074250605790      -0.311863777425678      -2.029084869398028E-002
  0.446547216152782       0.252122833368334      -0.328313769145253     
 -0.150557195011156       0.376456249056816       -1.24160840405465     
  0.141597641118046      -0.524098963750266       0.361451367476037     
  0.127860024591985       5.381597717569885E-002 -0.172320964790689     
 -0.393922882857070      -0.600203267207562      -0.214156833135973     
 -0.166767585225245       0.122277447211458       0.899443892625525     
  0.331622538227206      -8.942795550940771E-002 -0.760939379567838     
  0.215699659551632      -2.645250269617700E-002  0.415025235507206     
 -0.670113174505965       2.496103052163347E-004 -3.554966139808213E-002
  0.684288532984447      -0.146681884109495       0.759609609560468     
 -0.798119524941808        1.55295038415209       1.715514043889525E-002
  0.441165410161803      -0.573544056018805       0.138859762653901     
 -0.138299046801456       0.315406769871614       0.157964420057513     
 -4.572751618346263E-002  7.357992729547033E-002  0.661018646366702     
 -6.971616701961109E-002 -0.713931463417201      -0.497703228511102     
  3.153551543968038E-002 -0.983923373894169        1.71483998804109     
 -0.511142413284495       0.331641946760794       -1.40495477263580     
  0.155703108431069      -0.196299348503750      -3.686117917327551E-002
  0.362098166898043      -0.426282361587922        1.56083309283206     
 -0.387591433147146        2.17052044105522      -0.356216630742018     
  0.700166329516705      -0.763908449561082      -0.503622379725547     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.1078611879940        4.21162541296493       -19.2051133699488     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.17839707550484        14.9987915061467       -9.22601909061852     
**************************************************
     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
--------------------------------------------------
  2.502375433204521E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02655557396339       0.391535264408733       0.134164219479000     
  3.587531364870392E-002   8.11322844756540      -7.751540851393429E-002
 -2.733263761080414E-002 -2.987487919898043E-002   7.85974937686746     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.37534756355235        7.15407192330969        1.49597571931353     
   1.52283497924929        7.02379058734748        1.38888561036929     
   5.51954481916066        3.16808968279135        1.45223671070699     
   5.15142508075176        6.66848411614332        5.28139583102048     
   1.48014856709157        2.99815682020016        1.33111893343711     
  0.960629958568073        6.61277905359064        5.34709863618402     
   5.02336654526114        2.63282570281871        5.30796154385290     
   1.12006378709652        2.46117479986973        5.38188655697227     
   7.33216014648154       0.973003985249266        3.46306628883797     
   3.07508095551048       0.767756175564272        3.45450435021143     
   7.27444963338259        5.10063786070248        3.43295880739548     
   3.29493007200839        4.99809315912696        3.44085921234080     
   7.14440273124944       0.988192661100114        7.34795095634787     
   3.23829023447868       0.767492630837355        7.32065586962879     
   7.34127659251054        5.13094184897345        7.32139288442651     
   3.37014473927584        4.88133841419687        7.36340451786032     
   7.40208453411795       0.827580319933756        1.51113203863250     
   6.92491830609455        7.05311791810407        3.61560230147695     
   5.52391141734919        1.54479953421925        3.21444557349942     
   2.87213082442490       0.853771694192626        1.51916867239121     
   3.79112345051889        7.01796737807337        3.28238592311713     
   1.08387172811914       0.375146598696905        3.70984507732926     
   6.86318221376875        5.34011533716990        1.47610166181893     
   7.87227293245303        3.35535805602041        3.20022424770044     
   5.22529521315334        4.58645492622490        3.60937552504801     
   3.49288435476921        4.63586009849911        1.49445192992734     
   2.80665404501910        2.61620995721506        3.64806861830641     
   1.44440078830525        5.42049889770840        3.06210488423555     
   6.99313104484774        1.39842087759316        5.40749050526162     
   7.06860889431953        6.92401502311215        7.04264265163943     
   5.30416329263478        1.38944804131566        7.57113886139114     
   3.62231055596279       0.587700313746717        5.36587271802356     
   3.70285327427259        7.00304492252398        7.43846675657914     
   1.07187314773356       0.501813951104967        7.04572671027465     
   7.66828565563601        5.04111757835993        5.29830368027270     
   7.68495604601064        3.23743200460129        7.84296877957481     
   5.15114536285270        4.57701457801939        7.02230916871257     
   2.97885681992078        5.20026813616512        5.31417319459492     
   2.89745033986304        2.52299863732007        7.07780101758532     
   1.33775474804537        5.26026197597778        7.66316576327403     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.588065224110     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.663583668029881       0.695174472089731      -0.195362402524012     
  -1.00463009957576      -1.777556235554007E-002 -0.312132737649946     
  0.743652864615625      -0.171470253316602       0.260172688508627     
 -0.319532727104473       0.263739934884908       0.593829467332768     
 -6.084065126469858E-002  3.645058168053890E-002  0.832780216825712     
   1.03749002158430       0.411154921630576      -0.506189727887384     
 -0.490699269513388       0.534817923319046      -0.104676540799789     
 -0.530563349374117       0.235929180994798      -0.480188103993920     
  -1.95398700714448        1.15366565057285      -0.247740477760886     
   1.49956876752164      -7.744590008770053E-002  0.503780211992034     
  0.606550840140377       0.546388595888944      -0.894659801736302     
 -0.435031247677208      -0.928106331858389      -0.899738712987745     
   1.01623242499961       0.436238129565719       0.930033317374001     
  0.346070585463689       -1.30088365922882       0.142541200708683     
 -0.103376056944044       -1.49212935896258        1.27098837756260     
  -1.82602048054928       0.636434678578171      -0.471436123593073     
  0.356588797506137      -0.794911054687483      -0.503596807392143     
 -0.413321457093655      -0.371484608107577       0.344920567925805     
 -0.660707917247497      -0.465831012621772      -0.328469921938105     
  0.306309737794955       0.361049238408334      -0.554735201014254     
 -0.151652946037074       0.568005126062899      -0.958510606487799     
   1.03957370127082      -0.579295782198886       0.393201714157341     
 -0.101188983688529       8.594346336309493E-002 -0.303593178039930     
 -0.217447314475870      -0.687234493622715      -9.840802636246329E-002
 -0.584709031181892       0.150537784239471       0.821889695448431     
  0.438645671792792      -0.177272330555758      -0.811763473212501     
  9.605573720867608E-002  0.561185159176710       0.269897935732175     
 -3.209956339881032E-002 -0.330520762032932       0.273603218868567     
  0.643229786627371      -0.217645256472349       0.509779480294910     
 -0.975582408060205        1.34480965233866      -0.166036633347573     
 -4.074596805823955E-002 -0.427954891841093       0.224816348237083     
 -0.106826761630132       3.309208206103235E-003 -0.123574687170123     
  8.725384853678864E-002 -4.357509386202793E-002  0.667765101299570     
  2.537838496171517E-002 -0.673110634558499      -0.470343813178466     
 -2.769579797813470E-002 -0.973455866923425        1.45568329728716     
 -0.401848610092420       0.510577013457552       -1.20679162203999     
  0.774961132134714      -3.674815743494940E-002 -0.179352096558114     
  0.310788415032934      -0.294670692167499        1.01387320344976     
 -0.388882471655317        2.34388417972723      -0.118899986362655     
  0.839908593292843      -0.835183747101777      -0.609198515264855     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.9232689716531        7.22656139439044       -21.4924885452609     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.39816052705640        15.2071229892316       -10.7421528376881     
**************************************************
     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
--------------------------------------------------
  2.502375433204521E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02738470201637       0.395537151825560       0.137792275745123     
  3.586765013320391E-002   8.10949188059606      -8.003945867137130E-002
 -2.732555297597951E-002 -2.986713561373320E-002   7.85771212547164     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.37580459754141        7.15402010457458        1.50232776005792     
   1.52006091480213        7.01054511053990        1.37437643008436     
   5.52787814109164        3.17621262695647        1.45581345247007     
   5.14805071693711        6.66548931379012        5.28973789063900     
   1.48598185489682        2.99344654184540        1.32623076056984     
  0.948538842278878        6.60995369427119        5.34279117440200     
   5.01821498374195        2.64429796001334        5.32189070937306     
   1.11991996149088        2.46503958686983        5.38553298341954     
   7.34089992270648       0.984939872776342        3.45620387391041     
   3.07337489622839       0.792934604605709        3.43886065838951     
   7.28697516379159        5.07505638215751        3.42932766204449     
   3.30265125829847        5.00192601123398        3.43146025551103     
   7.15896027513062        1.01215988405545        7.38484680358269     
   3.23272107992904       0.763100056186355        7.32287445719595     
   7.33243964773794        5.13040247384716        7.31821921954032     
   3.39180478286111        4.88630811230791        7.35279088647722     
   7.42413104354972       0.797133692617488        1.45515777611222     
   6.89937931705488        7.03209279060775        3.60007662612533     
   5.53619913322082        1.57754675387145        3.24513339492516     
   2.91756807520521       0.853864307832976        1.53451778886736     
   3.78226693131383        7.01664399000193        3.25466484353127     
   1.06425673341457       0.365818008222960        3.70814770430332     
   6.89484143768479        5.32840661406324        1.48106292953853     
   7.85180814478969        3.32605993797669        3.16698925970575     
   5.25647197386234        4.60336668878201        3.62580163219067     
   3.48380220352612        4.64532028857059        1.49843731566826     
   2.80639657291243        2.59049842398769        3.65258247045744     
   1.39254511938525        5.43269476653935        3.06280734628955     
   7.01905876019381        1.42319899340255        5.43973389620862     
   7.07512664817928        6.95838186804050        7.06502148790039     
   5.34044354001081        1.37083212275931        7.58304368440727     
   3.61268265918913       0.624903706917524        5.36718623099823     
   3.69794375995829        7.00443420460295        7.43322200373058     
   1.08153620146481       0.480782052488018        7.03543683096115     
   7.66158850717487        5.02417973691579        5.33825405842648     
   7.67394951816365        3.22309507722299        7.79459749262409     
   5.14516532413414        4.53987595940004        7.05804489378114     
   3.00517720217331        5.14688164800629        5.35603803476874     
   2.89313793121300        2.54761932814650        7.05676547878499     
   1.34621027519041        5.24838131107569        7.65852653949071     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.779522161996     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.770934423738885       0.668541337601348      -0.291681235150967     
 -0.915138886356867      -7.956775346125929E-003 -0.370225474289846     
  0.692002578553891      -0.236409259065708       0.194997257074829     
 -0.272425010972001       0.426694359856385       0.447797080504119     
 -0.138815635757661       0.144602705226022       0.502034711042744     
   1.02608790732695       0.384418405220275      -0.338655378614505     
 -0.301210082253655       0.364721098038870       2.988645435792213E-002
 -0.578450691136206       0.127263195383979      -0.263589835802437     
  -2.25075135478922        1.11904791806193      -0.130164222733637     
   1.56320829412342      -0.856456005984310       0.841841979684558     
  0.540164671151943       0.891314876979158      -0.649365996470894     
 -0.613247022726026      -0.800980711116595      -0.454924590048673     
   1.22439593309670       0.266244855145297       0.252328952884514     
  0.329424731663585      -0.750663970272800      -1.226374994248385E-002
  8.631446911029107E-003  -1.21519933870972        1.33099727598285     
  -2.46978499199666       0.478196245061229      -0.209446222287033     
  0.240895354220812      -0.622164089787436       0.489163865862732     
 -0.340914319369017      -0.158924877081165       0.467506047973819     
 -0.562023974848683      -0.607046183993202      -0.603081268703610     
  8.926648197190555E-002  0.429894532892463      -0.845461989230298     
 -0.169740178195953       0.575605119993695      -0.598381201384729     
   1.47736049860778      -0.584895379260631       0.300032286795227     
 -0.234124805772101       6.047988684910850E-002 -0.342066893817600     
 -0.103935963501627      -0.628565747492918      -5.813601005301895E-003
 -0.828073972564994       0.136205793776026       0.660669545753230     
  0.483194702423873      -0.245231863018432      -0.748230847713723     
 -4.237667690793518E-002   1.25542792365678       8.455203127942679E-002
  0.396122371728007      -0.609750370721551       0.431137643051816     
  0.501104046097221      -0.248044440341589       0.158953637497536     
 -0.997365868897598       0.726586536979717      -0.323555651062391     
 -0.618045772610229      -0.219564406362680       0.327068011958230     
 -3.644869600725396E-002 -0.315856219118171      -0.254616540028818     
  0.159400683239999      -0.108569303847175       0.621396473770376     
  0.207844564717979      -0.552811417807834      -0.354515820469433     
 -7.196809683371434E-002 -0.860015921685136       0.782013102232317     
 -0.180181654967167       0.529258631146629      -0.805298573034856     
   1.18372431851405       0.122626852056448      -0.269605073935576     
  0.250854693984857      -7.010484454982793E-002  0.285633875919487     
 -0.264350054332721        1.74962450490043       0.199115571148197     
  0.837080698449548      -0.784126845699569      -0.567103084316252     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.0751256636691        4.69692008252523       -22.1798958631830     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.02775007869928        15.3755735544461       -12.2944326131091     
**************************************************
     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
--------------------------------------------------
  2.537144818172758E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02971495852388       0.400809337995472       0.141262254871632     
  3.586051138614244E-002   8.10709470860139      -8.101663506467614E-002
 -2.731664732553780E-002 -2.985740163800522E-002   7.85515122441641     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.37832990070726        7.15698294726835        1.50874261347654     
   1.51647158681315        6.99882590625365        1.36004859190880     
   5.53896631244114        3.18513418891703        1.45961095240909     
   5.14479717171253        6.66526125660098        5.30049154466766     
   1.49199007747121        2.99082319031520        1.32188332071164     
  0.938957223336136        6.60795833891630        5.33811992514997     
   5.01397326630451        2.65786292419784        5.33607298191176     
   1.11888322574938        2.47013885412357        5.38923132235999     
   7.34371710972742        1.00101723098681        3.45000947973448     
   3.07826363086490       0.813405609695482        3.42818287163935     
   7.30202924325078        5.05536475229009        3.42330668123392     
   3.30836896588110        5.00286988356375        3.42145461459250     
   7.18034617345169        1.04030595369035        7.42265317001637     
   3.23016431082671       0.755483784660880        7.32607767802382     
   7.32593032637827        5.12644459600002        7.32056472347160     
   3.40340440748294        4.89235184983252        7.34012695906168     
   7.45312933592071       0.757472821805654        1.40492158695873     
   6.87124244563357        7.00931943905386        3.59057675940642     
   5.54194400442744        1.60185199594374        3.26832237399611     
   2.96569781232097       0.860773906700100        1.53604834066647     
   3.77357350146700        7.02333092681324        3.21866224592337     
   1.06810993931309       0.348915351701313        3.71320904745169     
   6.92231384800199        5.31673537811490        1.48500286858127     
   7.83269494226372        3.28752586874472        3.13740378665592     
   5.27506766934264        4.62456856993730        3.65097837769379     
   3.48079772856423        4.65236564796964        1.49391785515618     
   2.80846417002649        2.58451309557444        3.65904031939925     
   1.34465246849656        5.43523137298203        3.07372273192009     
   7.05511836504966        1.44523374145891        5.47338282931212     
   7.06754064605054        7.00577380752530        7.07821433538826     
   5.36965651356115        1.35082221127571        7.60061669468759     
   3.60611640181929       0.659411374707881        5.36742679469451     
   3.69951075278946        7.00441559680899        7.43734816541709     
   1.09287816527530       0.450784609396694        7.01808847144298     
   7.65369251676766        4.99957584705608        5.39110510849063     
   7.66100337268283        3.21981089104911        7.73281893126991     
   5.15789489657036        4.50746521536532        7.08919992906260     
   3.03739281645143        5.09419387701966        5.40177145683477     
   2.88236720132159        2.59844913330947        7.03857296822340     
   1.36728512404913        5.22416034393014        7.64480103243049     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.920533201061     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.840205726475447       0.654506015963889      -0.460699519816956     
 -0.743580471120279      -3.486249371115835E-002 -0.389024333875630     
  0.536601786748602      -0.262333360670299       7.924585278606100E-002
 -0.177335790959190       0.509766572102807       0.379129757943851     
 -0.105521498367314       0.232818733381235       0.192303959361789     
  0.888541574343294       0.326685618181199      -0.139789875823428     
 -0.117449182917506       0.267756890107686       0.212788745965644     
 -0.575100565323704       4.906375232668482E-002 -0.110114937320363     
  -1.95835626710364        1.01371854949126       0.128706704024580     
   1.54646814544622       -1.33058684794016       0.989738691379153     
  0.426160906714589        1.03740157798725      -0.313399133959340     
 -0.660549719389905      -0.700610027807530      -2.704043409082321E-002
   1.24643274031739       8.087222024394439E-002 -0.732270288453377     
  0.267438954166985       4.384951771197665E-002 -0.167624887567883     
 -1.617171198907176E-002 -0.713706310083742        1.32236075380603     
  -2.55179370188685       0.172224291221893       9.156287575450901E-002
  0.204984807469452      -0.435934870103846        1.66052194630785     
 -0.193073889974278       4.701935883377148E-002  0.545722497746572     
 -0.436407517736269      -0.742320081721850      -0.787167235637308     
 -0.161405447743502       0.467087591376142      -0.972165276791412     
 -0.238495807849577       0.456691346088069      -0.213444494247122     
   1.28406475605147      -0.513727692144123       6.039984170035402E-002
 -0.268465674468724       1.906860394301931E-002 -0.298333191780832     
 -6.043511875471091E-002 -0.411653390144424       4.906698283687325E-002
 -0.873631012242624       7.260896397990281E-002  0.430209256623641     
  0.480697125601127      -0.283010113984541      -0.592467331849430     
 -0.128278853305123        1.68086877907342      -0.117525092405369     
  0.666866527477243      -0.792250436380732       0.419333430099391     
  0.245047219378547      -0.242393842149262      -0.251177669877662     
 -0.883440299213073      -5.184503533632891E-002 -0.439135560313345     
  -1.03202674747937      -3.201713983935824E-003  0.414870215593595     
  3.526759286346669E-002 -0.578822977079088      -0.294845828836634     
  0.153011454925306      -0.129969219890812       0.525490952055688     
  0.408470300094991      -0.386424339085126      -0.153254786896545     
 -4.652295167766096E-002 -0.651007392270018      -0.120522632475004     
  6.848072856000943E-002  0.361817991475372      -0.255537925169857     
   1.13885587853061       0.311836011697668      -0.285072197873050     
  0.172414034775906       0.234487701112662      -0.523991126043699     
 -8.723020142451464E-002  0.785251576194606       0.521339990861559     
  0.693316355760146      -0.578409093169374      -0.398405673802436     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.07376660727231       -2.35875777600836       -20.0071574342676     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.380906504388772        14.8814587647724       -13.4911492028304     
**************************************************
     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
--------------------------------------------------
  2.537144818172758E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03265033347521       0.407774162696682       0.142033480184534     
  3.585017541229590E-002   8.10500905004883      -8.067495417820951E-002
 -2.730758927309271E-002 -2.984750108518236E-002   7.85254649877407     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.38288477412563        7.16249498747744        1.51303170386530     
   1.51225945887917        6.98719437250494        1.34684018852868     
   5.55099189646982        3.19418094002323        1.46185571839034     
   5.14160092722022        6.66711521018335        5.31173898973182     
   1.49781495937633        2.98974770233828        1.31841770047377     
  0.930804985200948        6.60726802331152        5.33450987288249     
   5.01059794443396        2.67263387152952        5.34917742184480     
   1.11635039442200        2.47616661541608        5.39144814061390     
   7.33962398689738        1.02115363557716        3.44177204380027     
   3.08958767370287       0.828717576075970        3.42209631660170     
   7.31932948749842        5.04139151532010        3.41395155821549     
   3.31134077323585        5.00145194276224        3.41208763806258     
   7.20900014720764        1.07124931276257        7.45483849730979     
   3.22775649497143       0.749790266506324        7.32781484634817     
   7.32002844869279        5.12157465935965        7.32661660782652     
   3.40354215349350        4.90037212036383        7.32748370915239     
   7.48660800672741       0.712505774349235        1.37604584231333     
   6.84132861003433        6.98688138606124        3.58848029948078     
   5.54022848639652        1.61394941801013        3.27911084245696     
   3.01291646013677       0.874869437671477        1.52295278408188     
   3.76408477505479        7.03831775926889        3.17750699671787     
   1.09283120881205       0.324034602208121        3.72032407366269     
   6.94754367205785        5.30511281544762        1.47733500919332     
   7.81063706334563        3.24640759222396        3.10944525666686     
   5.28325453710155        4.64749437719806        3.68060044280191     
   3.48367153216270        4.66032221573563        1.47985208103388     
   2.80986562516666        2.60262700675418        3.66242835555126     
   1.30430242771259        5.42866300389268        3.09510805321559     
   7.09445498707279        1.46634339910044        5.50410495106324     
   7.04973787362454        7.05346655320664        7.08294500272811     
   5.38470084292888        1.33116906137258        7.62015845400185     
   3.60064864080303       0.687027383461209        5.36609257329139     
   3.70475902489297        7.00088299757054        7.44583903039102     
   1.10776227908200       0.417572227705005        6.99539831300204     
   7.64396775161184        4.97004259489477        5.44158258049784     
   7.64861526027350        3.22357771822462        7.66538092360388     
   5.18864622612081        4.48083903605310        7.11350639789607     
   3.07139715257818        5.04473775935572        5.43718878297424     
   2.86970220017307        2.66259353223398        7.03067011387425     
   1.39981820646204        5.19202706079806        7.62566972182128     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.943354762348     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.846937545674206       0.643226080807191      -0.658799192990345     
 -0.488906582456389      -0.104286711003927      -0.306731042566940     
  0.278898871061531      -0.233926327301058      -6.118734323265810E-002
 -6.528058339177752E-002  0.499941199953614       0.347218709564612     
  5.293245092118541E-002  0.320404004051145      -2.281198515551616E-002
  0.696340261779238       0.225896701502013      -2.902947337539864E-003
  8.194057757939278E-003  0.272810140637721       0.377927201751333     
 -0.477820800387278       2.751037854715494E-002 -4.935291071176581E-002
  -1.21122076817441       0.809890296489937       0.473715179779580     
   1.41282700194968       -1.31182508855359       0.915659651068436     
  0.208290676099383        1.09325512086796      -1.655657017385891E-002
 -0.630602511741076      -0.639803998864456       0.268758017077780     
  0.920802239966809      -6.446912132573770E-002  -1.65891697523452     
  0.282800445547604       0.618628369328253      -0.241427730832460     
 -0.106014889589716      -0.253582913846277        1.24172580775117     
  -2.05139009888324      -0.244502632941405       0.416633059419258     
  0.188857972314142      -0.250726217518022        2.50734607361855     
  1.106836956726493E-002  0.203950167802532       0.562205809719854     
 -0.323900273042905      -0.844297494981534      -0.834077761912528     
 -0.419643617214139       0.481717878999774      -0.848490152726584     
 -0.324002028069009       0.265044835561755       0.136531096536106     
  0.621927100768399      -0.331240534817741      -0.235172924579871     
 -0.229130612269415       5.222165564216908E-003 -0.164475921731750     
 -2.534407036607250E-002 -0.166711073528648       7.533248623556675E-002
 -0.757058482992948      -4.184872374096724E-002  0.164417087081616     
  0.445378519927032      -0.293591146315410      -0.386915834267638     
 -0.129988695751303        1.59308786625763      -0.304489111613147     
  0.802805873812605      -0.874069007810813       0.250740283455454     
 -3.510579278320983E-002 -0.248204136846403      -0.617957099935181     
 -0.689146305085708      -0.662981028904226      -0.527486408310104     
  -1.00236944703363       0.159029030313451       0.460442600344614     
  9.094642187688744E-002 -0.712872629969374      -0.287535680071629     
  8.720424873772124E-002 -0.124913925110779       0.402531286428471     
  0.508862025134891      -0.197512651546388       0.116275468544788     
  5.825462738347330E-002 -0.384422182630100      -0.902010090796950     
  0.292754594865846       2.913643741154848E-002  0.329652419952693     
  0.622005607304067       0.528508935601344      -0.269271676820209     
  8.052221629846575E-002  0.558009904569373       -1.18710525501506     
  3.976643710721967E-002 -9.054494046602984E-002  0.710925876002535     
  0.397723670477479      -0.285062027513672      -0.190631407242482     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.352280358094009       -10.9769409085027       -16.4094545381900     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.369789194261044        13.3595362223129       -14.0960283340523     
**************************************************
     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
--------------------------------------------------
  2.537144818172758E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08026384752109       0.227550887732212       6.872697036288644E-002
  3.504739650799447E-002   8.05932578366269       9.335263966442982E-002
 -2.703502374649078E-002 -2.954958391135933E-002   7.77416779435826     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.43455119986707        6.90052885493562        1.64262360913384     
   1.54324556560389        7.03419064628596        1.57309068162671     
   5.42136027538692        3.03322950306137        1.43208213135429     
   5.27050608285675        6.58711918260669        5.38135846608095     
   1.40806475627953        3.10226260440155        1.55881455603936     
   1.06760788482480        6.57548321044138        5.54292012957754     
   5.03095042158833        2.69243978281598        5.40836282515618     
   1.02600673488725        2.45018756397455        5.52252166941384     
   7.40727954104485       0.780997428574379        3.46509359135340     
   3.28905199061701       0.718123302939548        3.55742591234471     
   7.35675071996388        4.79942077816145        3.60695321981723     
   3.30982688010171        4.73756221206008        3.45811342434730     
   7.31040314009791       0.700442677344907        7.45846162274125     
   3.34738209603095       0.686768041469716        7.39108066844891     
   7.32630932300708        4.84655430514767        7.36539909750407     
   3.34063064880836        4.84107662031945        7.36952233967748     
   7.44337903031355       0.294307400444245        1.64907766336774     
   7.07759223074739        6.68989656015012        3.90515605279094     
   5.40742294936861        1.05249623980372        3.22572381781119     
   2.86299933672334        1.01213025289481        1.69980959663716     
   3.59526651215931        6.93576464662098        3.21739130972609     
   1.17579623286751       0.338190726289002        3.67217813059323     
   7.00644696421215        5.08849017690398        1.56093176951984     
   7.72790135096805        2.96649010117954        3.48015745535941     
   5.26994223894317        4.39401516373036        3.49235748021875     
   3.42841834769253        4.42993759526435        1.54700816818426     
   3.08454614275346        2.62249827442087        3.92258297152033     
   1.34185075851981        4.89368461683165        3.16563278912693     
   7.02178193000425        1.17578570386382        5.56822640797375     
   7.03235461250743        6.67911548079448        7.06305333598322     
   5.31970161897808        1.10531236636815        7.78781902009359     
   3.74302432246130       0.477367811549880        5.41525705688934     
   3.56973928118321        6.92088734610361        7.84586720376516     
   1.26056936604143       0.358791589508126        7.07599277080897     
   7.66549095832805        4.79668573544563        5.43333344810574     
   7.66738577640279        3.00428372942265        7.59905178464841     
   5.31530438208801        4.63948064548371        6.99134618419378     
   3.19842023922855        5.26453040076131        5.32029588380292     
   3.21787282907965        2.72325617438258        7.00954236073939     
   1.38719035564674        5.02845867672188        7.52327144985752     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.625801706345     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.473488090106313       0.865431656635199       0.399936678095601     
  0.195898145973691      -0.755920732564455       0.723667369903833     
  0.237158343275741      -0.752162613726309       0.754889453945356     
 -0.335177959454600       0.720802532133183       0.152097486396311     
 -0.171652133963434      -0.661606647940295       0.167400374258666     
  0.245924435675099      -0.305669133893411      -0.973331671680255     
  0.462206097701118      -0.797495653404049      -0.533821995221971     
  0.293463976146007       9.560151783696257E-002 -0.661853739184388     
  -2.20836751175411       0.800289606447597        1.30775545465712     
  0.466684111586681       0.630716876410922      -0.471676942685930     
 -5.174140199625980E-002  0.724608034344084       -1.30796316502025     
 -0.269190198034704       0.171109740766018       0.186641552949031     
 -0.881799570136009       0.743133315200842      -0.261219597555686     
  6.552302705232625E-002   1.64557618559154      -0.123513539259263     
  0.108673977029607       0.491373886842707       0.337795880257230     
 -0.289892633355781      -0.139931968093774       -1.08759008513838     
  0.705195341596992       0.118160221115198       -1.88685786424657     
 -9.539846732717044E-002  0.460550966384303      -0.418146176715609     
  0.335238766420698       0.147679075182298      -0.199909923035080     
 -0.237823171502567       0.634079006903475       -1.18055345212428     
  0.200460204535684      -0.634869617424883      -0.266564793506180     
  0.438489018820055      -0.282170136482419       0.788620516736824     
  0.257359667925966      -0.586526369497333      -0.249117620268783     
  0.272805554305675      -0.717529746579915      -0.836478026416230     
 -0.439264659591175       0.563852762259309        1.05239241678263     
  0.510163591236915      -6.606685183538820E-002 -0.308688581059115     
 -0.679069226702369       7.464005682702865E-002 -3.506746323282592E-002
  0.604193498226202       0.618530915731130      -3.817539854959763E-002
  0.658814447751968      -0.310889553668537      -0.284483879988333     
  0.191004728691370        1.23460783294621       0.521132554820011     
  0.706424367132061      -0.569125628872171      -0.151777824458639     
 -0.142718870024390      -0.334672607391218       0.257266350681505     
  0.127898664909634      -0.846308754592808      -0.150100611659274     
 -0.635849994895610       1.264807704258681E-002  0.141877541589772     
  0.589564413034202       -1.24766029617424        1.35049815947589     
  0.189366719286520      -0.494860062326781       0.698718074923527     
 -0.830521675921239      -0.427646114445124       0.686762706065838     
 -0.262232633916043      -0.218944861451859       0.943118098314291     
 -0.842526110862382      -0.572173889425212       0.503563998806520     
  2.971068786237950E-002 -2.002544477025255E-002  0.391534083348494     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.0934071791855        2.59936789071472        6.92393801007123     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.42620793586312       -1.69066320827746       -4.69788692587598     
**************************************************
     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
--------------------------------------------------
  2.537144818172758E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07657214275383       0.235589120440638       8.475481963877365E-002
  3.505108433656508E-002   8.05297476135206       8.423325062162534E-002
 -2.703116723361380E-002 -2.954536869966192E-002   7.77305881889765     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.43421378753951        6.89498155078697        1.65408133158012     
   1.53364819209589        7.01945021471334        1.57693909977887     
   5.42477674848907        3.03044080664430        1.44374692421129     
   5.28061610258173        6.59489297309966        5.37524229423345     
   1.41596219792699        3.10594764706189        1.56030873670135     
   1.06158629144559        6.58806807301789        5.53299408115180     
   5.02801914050187        2.70682360907990        5.41073392973794     
   1.02151151225784        2.45797455964831        5.51359955521172     
   7.39402688988331       0.798684419438128        3.47825381519352     
   3.28480989131646       0.715552109344691        3.55907583565924     
   7.34910180428763        4.77820160234710        3.61067744378621     
   3.30623361015799        4.72996019375147        3.43650019235539     
   7.30993821988868       0.721871177474129        7.46433675953590     
   3.33138263691104       0.677396631453078        7.40448384006462     
   7.32599238599646        4.84718613961271        7.38518625633004     
   3.31464517299641        4.83250450011097        7.37305688490662     
   7.44891033902358       0.329770960231452        1.62327709767044     
   7.07851579026619        6.68375932467432        3.93346916510956     
   5.44228618168060        1.05020267252944        3.20418977902101     
   2.86238724902979        1.00681746818608        1.70736644626195     
   3.61375699527669        6.93172636196327        3.22266059597621     
   1.16706478867253       0.306320615330328        3.68293051134654     
   7.01208785157143        5.10060225458652        1.56188813313332     
   7.74973483708103        2.97327739807171        3.53769090428126     
   5.24579277233478        4.39456955335564        3.51267726957636     
   3.40974555125157        4.47308898886854        1.57628359231665     
   3.08987608056271        2.59800248813116        3.92782226986642     
   1.34803092444706        4.90413490552305        3.17037300597985     
   7.01401740781555        1.16545291813659        5.61571781696916     
   7.02400201578760        6.71176812759400        7.06071256343025     
   5.27415309483453        1.09946187920631        7.80724456377448     
   3.72938843751349       0.486446160701148        5.42971083047168     
   3.59660490533422        6.95060030665045       0.132124197611823     
   1.23869878317152       0.362498953773762        7.08530009790313     
   7.66920782966875        4.79004472695059        5.40553446689303     
   7.64902138776973        3.02282293910121        7.62773910971800     
   5.29066725269194        4.61885550727363        6.97455266536808     
   3.18127744123169        5.25576177491704        5.34436819185130     
   3.21872357981169        2.73089797530537        7.05682152074696     
   1.43250954429448        4.99198988623358        7.47696603616504     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.547892646653     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.473075123724766        1.07789131485135       0.331917367586198     
  0.224016912746493      -0.619356022032516       0.790832379509092     
  3.071694839194144E-002 -0.859712783078711       0.540289438771411     
 -0.605214477448830       0.610777512880417       0.318770470838356     
 -0.120105940788663      -0.812213276471825       0.129672140353978     
  0.258493141876888      -0.435929779524917       -1.07317389053012     
  0.305650373366911      -0.914528422747335      -0.333163063594848     
  0.451132008678088       7.992263828427874E-002 -0.485458828082788     
  -1.91173553700558       0.504163926052207       0.928190977910376     
  0.480620270918788       0.449457200742064      -0.267953668340533     
 -7.448237822709775E-002   1.38282019468890       -1.26688121936103     
 -0.390589554336466       0.486873617389110        1.21655875710618     
  -1.09508256471619       0.566270045721230      -1.405148240484604E-002
  0.165686114581513        1.77171890718551      -4.253018287820564E-002
 -0.110585376927126       0.939311814728606      -0.145384047647754     
  0.387272092635671      -0.130585197594695       -1.31951071781573     
  0.718793721909731       0.109281276458783       -1.35709386697182     
 -7.188263687259769E-002  0.546189438083148      -0.727752087030521     
  0.316229799470024       0.280850660772078      -2.827946803320392E-002
 -0.403470462038731       0.728537528792615       -1.28059131561945     
  0.156599172420880      -0.645081328276100      -0.185691861073897     
  0.191080545169238      -0.175735452991935       0.696719196084933     
  0.321186402477500      -0.705436363297311      -5.886095527429602E-002
  0.217623567102835       -1.13719051107166       -1.09479858428344     
 -0.197526533389687       0.438926196708155       0.822732516936746     
  0.663684621231474      -0.303212345786021       -1.09233006534013     
 -0.766057065642424       0.371919293855887      -4.699151073746869E-002
  0.574059817871171       0.492252540670553      -0.200152508500365     
  0.569914324594132      -9.937619791223602E-002 -0.586931540521621     
  0.315340151430724       0.593472163927798       0.605865173649773     
   1.09538357352590      -0.427233765620697      -0.116075243323825     
 -8.504406493996071E-002 -0.390325510570459       0.313940574706485     
 -5.363729253393233E-002 -0.855238261275272      -0.459007312055540     
 -0.441674701430858       3.924044608888452E-002  9.974903909527282E-002
  0.548388203536159       -1.19250747285234        2.16502949906889     
  0.242790065964796      -0.702552951339561       0.676155882021641     
 -0.739106328902180      -0.241115675432926       0.836543006211895     
 -0.163337925875691      -0.220552746304388       0.692992321954578     
 -0.895023923303167      -0.693874414824029       0.392451988152566     
 -0.579487216563700       6.658176847227500E-002  0.654718798193578     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.76867482734147        4.10850107676198        11.2395056933379     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.89220260495559      -0.504278063004253       -5.62541172352027     
**************************************************
     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
--------------------------------------------------
  2.537144818172758E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07253228170817       0.242632499742197       0.101277127898148     
  3.504559035439282E-002   8.04654046750321       7.766130394514537E-002
 -2.703174641275292E-002 -2.954600174895098E-002   7.77322536714459     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.43446018814744        6.88954270419455        1.66979293166800     
   1.52496556291501        7.00412358070643        1.58558600120980     
   5.42888708153362        3.02584108467425        1.45734775867643     
   5.29056843829774        6.60292457458347        5.37286768370849     
   1.42339102686379        3.10880661102009        1.56438386788254     
   1.05439025426110        6.59884253155667        5.52352458358708     
   5.02544447914057        2.71902445092109        5.41523876329293     
   1.01926051557091        2.46517169670648        5.50612272325705     
   7.37227845378329       0.817608490569701        3.49560241221548     
   3.28240593706899       0.715329890557099        3.56038807643331     
   7.34112747884227        4.76229931858720        3.61307646040731     
   3.30050510083258        4.72251292045456        3.42340644022468     
   7.30289059869868       0.745613888210996        7.47152882465801     
   3.31642751206009       0.676913849175253        7.41897520410632     
   7.32488787992358        4.85118088451988        7.40749436112847     
   3.29009504207595        4.82253021958577        7.37535755860518     
   7.46690226863143       0.370411070127011        1.58019135880192     
   7.08296943413243        6.68536820284681        3.95404888144918     
   5.48150677701548        1.04934444773213        3.18577111635017     
   2.85878819263979        1.01037328860906        1.70131419028319     
   3.63337288794667        6.91972853885923        3.22848500032002     
   1.16124782755562       0.276531732107736        3.70502535615759     
   7.02029361062652        5.10267835868904        1.56712653982074     
   7.77478270646372        2.96370267272583        3.58049203914617     
   5.22262309398114        4.39954005954029        3.54580255439399     
   3.40054324957954        4.51180633563053        1.59605374123717     
   3.08065027846857        2.57704253846441        3.93364355968271     
   1.36018400704129        4.92300882141166        3.17356975322221     
   7.01326618589641        1.15280243601524        5.65578253314129     
   7.01852212036121        6.75368705131609        7.06889972400847     
   5.24007521388801        1.08619923737952        7.82685851063463     
   3.71215182431640       0.488927916965150        5.44722135028540     
   3.59742684497446        6.93718971431026       0.191748544538015     
   1.21330587876073       0.368845693585696        7.09385256288810     
   7.67835233604774        4.76639085477062        5.41235776138690     
   7.63265012152356        3.02817941211224        7.66780490343989     
   5.25424217023683        4.59395752363933        6.97080549507051     
   3.16210813505538        5.24129266845778        5.37608618986139     
   3.20741805345798        2.72737082771987        7.11136126625595     
   1.46978030211650        4.95477835035233        7.44571966734852     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.556687284261     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.442014214546736        1.23661923801710       8.457374564409480E-002
  0.277270509753276      -0.458646836685040       0.684605044624181     
 -0.140905320092258      -0.945461304292404       0.215800974898840     
 -0.891513878893240       0.466007621657172       0.589215831595384     
 -5.263352799437519E-002 -0.979508431160625      -4.330455343197517E-002
  0.310754639125151      -0.519201084495872      -0.970126080680849     
  0.123188456899696      -0.971944102399900      -2.359461870319366E-002
  0.597447222884959      -6.647901813194856E-005 -0.188006710353799     
  -1.18548665526647       0.171610034844162       0.502392633963966     
  0.384541002614360       0.181166657442925      -0.189388745013605     
  4.833595311244894E-002   1.66960745747917      -0.883120888548587     
 -0.468148749602888       0.758085511431099        2.04182968515371     
  -1.10786087758523       0.416342407329232       0.160512515337384     
  0.171668967011228        1.58523891053810       0.121332531602814     
 -0.256811410121336        1.10077997412455      -0.431530900739985     
   1.19200096783218      -0.112975893157057       -1.41471714047403     
  0.624237778950763       6.995414555696133E-002 -0.330921872475820     
 -4.853080689306544E-002  0.482233470077346      -0.921332689164028     
 -3.175226885359758E-002  0.401908363355057       0.135896207634102     
 -0.471830758831694       0.722560928883111      -0.940750364097951     
  0.104491641204692      -0.466443582292793      -4.107088258774939E-002
 -2.588022910425223E-002 -1.497815128248884E-002  0.494525197634122     
  0.316915355934516      -0.732325177730552       0.218520271211819     
  3.723797129058684E-002  -1.14435708070901       -1.31384673361134     
  7.261017530665820E-002  0.294807137651955       0.589957293500203     
  0.773451814379630      -0.558238902136609       -1.54418407058708     
 -0.711261518489779       0.634182479878200      -6.807518812018090E-002
  0.423392572675821       0.336006743471938      -0.263187864416294     
  0.354233740561679       0.173671787388646       -1.07559081677312     
  0.335074077533566      -9.632895842467888E-002  0.592237024219529     
   1.35399740701669      -0.208183879886989      -5.416059987438300E-002
  1.823594768652226E-002 -0.389901557464548       7.315992191092764E-002
 -0.231124681698983      -0.637670017050500      -0.770002667280538     
 -0.157372630350095       1.419941030319599E-002  8.491306801472821E-003
  0.361785655969973      -0.971518809577974        2.08429891052280     
  0.226417099083469      -0.731592437253269       0.595991117090818     
 -0.401250861708085      -6.461159268222305E-002  0.884340497949081     
 -5.588562729892382E-002 -0.193923312682918       0.294246086838222     
 -0.844337310615655      -0.730405831601912       0.193426043590811     
  -1.45659101231304       0.198544325038164       0.887788142838770     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.370175073721438        1.84494525556389        15.9923144269298     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.27475402972543      -0.557592293251792       -7.81106100400858     
**************************************************
     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
--------------------------------------------------
  2.517404894967537E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78874509813356      -2.072897338184536E-002  0.153271742382213     
  3.531983668340758E-002   7.97924325471245      -8.692126792769153E-002
 -2.768671316160860E-002 -3.026188774480257E-002   7.96156703284995     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.13144023935336        6.94064485103865        1.97734557184780     
   1.28652750035470        6.81921643587614        1.83225781772965     
   5.21711439921398        2.80865070588361        1.87074080415186     
   4.96454965547945        6.63123367802478        5.88576981575709     
   1.30627184245216        2.93007596316573        1.87771655637980     
  0.938984915241447        6.61734077265068        5.88115169136807     
   4.90218442657368        2.67995551727588        5.77136426292293     
   1.10490214083416        2.66558423993426        5.87605465330757     
   7.07634487823246       0.732417405920178        3.99701602074123     
   2.96806843886525       0.818989263107881        3.95165035819673     
   6.94703527356434        4.80968448006461        3.97150808041639     
   3.10163250368936        4.84441523323006        3.88885757952399     
   7.11574425597203       0.789065038004771       0.143431729891461     
   3.00624126351579       0.727507764622441        7.86432076375100     
   6.98964097769177        4.65356847384753        7.88688089673662     
   3.05969039165885        4.77077758173718        7.84763548582908     
   7.28597010607990       0.212762041361416        2.12298628708294     
   6.82884559982362        6.87488407683779        4.32413627729508     
   4.97943455479202        1.07281610438936        3.61155675757692     
   2.50036966877704       0.973170223678181        1.92028144936178     
   3.27702895712841        6.83290350727996        3.47556731777091     
   1.11285477989343       0.642064248232360        4.09309508042250     
   6.74122042382823        5.14815942728673        2.07930728522359     
   7.29318220724863        2.67313760696976        3.52177866710532     
   4.94854120520607        4.65140803322161        4.15266557317578     
   3.32106272842575        4.47013801668416        2.09938514846590     
   2.87785412850648        2.74704447830127        4.21078113205076     
   1.08560077808474        4.94430045359091        3.50570594813151     
   6.70842127652123        1.10632169997089        5.88860927158850     
   6.84683344287455        6.58359860752492        7.59685668090742     
   5.18417999812131       0.941936946723254       0.577179312221925     
   3.58386477638258       0.492010545280581        6.02873974129400     
   3.31395745267944        6.81003998103392       0.108363133954931     
   1.08765425150589       0.470692083496753        7.34503712274691     
   7.31067525208553        4.47810368989546        5.75381374509333     
   7.11162083544161        2.83032546266797       0.263380355415189     
   5.00718213079406        4.47415792035010        7.44091078924515     
   2.82042478062656        5.11465717137660        5.77890052299462     
   2.77768544245833        2.68180100894746        7.50024874971341     
   1.23800920638407        4.99089144236292       0.155909396036949     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.569756871213     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.172811675015008      -0.124291014900185      -0.328344446998981     
  0.410437454588170      -0.993458372168637       0.359303892588363     
 -0.128047224840471       0.694671897241377        1.01987665361573     
  0.205635571404659      -0.259111758216206       0.534875311700880     
 -0.360611792399356       0.640573850828765       0.395347071848950     
  0.265269705014160      -0.134129702321429      -0.948182135767891     
  0.204396536185167      -0.156314757700804       0.129373981140562     
 -0.826405260405356      -8.868929674259861E-002 -0.839796709843822     
  -1.79937115002153        1.06327577665246       2.894013576691718E-002
   1.91750437648295      -0.558703932670673      -0.581419489772732     
  0.451118101771263      -0.337302234325720       -1.65926210628185     
  -1.36990275549125      -0.239340987592654       0.240056203497608     
  -1.45815844506266      -0.602169730072229      -0.849660350084297     
  0.822747102173285       5.748427463285456E-003  0.776956423247390     
 -0.498850981932677        1.31770770113640       0.328604624904596     
   1.25024913809045      -0.310770736632653      -0.273934490167996     
 -0.468169958008490       0.842890666975617      -1.480981567670012E-002
 -0.233927385633247      -0.553933959394074       9.883527746130998E-002
  0.502062088869583      -0.135073023119928      -0.125597879938805     
  0.801427731454427       0.163221687698539       -1.28197433843188     
 -0.198907023889452       0.193375798044183       0.609774948354690     
  1.025948400487423E-002 -0.577495600295317        1.41808007361203     
 -0.465976831564060      -0.372815779913359      -0.242205927886252     
 -0.853586435049922      -0.181411315135899       0.213131969952963     
   1.43587726662348      -0.285187791974072       0.727576214005876     
  0.275283078115509      -0.477065398817475       -1.81316007401868     
 -0.201190085728299       0.162116893561204       0.351298525583047     
  0.914917513378553       0.398728018755553       6.228079866072710E-002
  9.844795640563962E-002  0.399708005903041      -0.174719312545757     
 -0.292360843206493       0.579268790147206      -0.179974823460968     
 -0.395972959669352      -0.267337751072372      -0.737253639513060     
 -0.408404399185467       0.579116199459109      -0.550093356741333     
  0.234623282063510       1.672761412104127E-002  0.389912160835162     
 -9.058790712997539E-002  0.738821210255916       0.616654179151695     
  4.600218640558685E-003 -0.385591628204362        1.24165862065939     
  0.944716592578987      -0.736220246642932       0.331523739998183     
 -0.159540878422324       2.586198300246014E-002  0.519794252362056     
 -0.129384416133857       7.813226364548420E-002 -0.244899422794199     
  0.560057067760780       0.102730140386958       0.642633613163131     
  -1.11411369635596      -0.265554112286929      -0.257715497618825     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   54.2968121398943        17.2238242293229        18.4569157543332     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.91896661845494        11.8685906571378       -10.6919771131591     
**************************************************
     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
--------------------------------------------------
  2.517404894967537E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79771993802357       4.737906257925318E-003  0.154316666715570     
  3.528633896287186E-002   7.96950615877850      -8.958999273620849E-002
 -2.773716098824712E-002 -3.031702778463824E-002   7.97607376577719     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.12168220298773        6.94101758006598        1.99759130663211     
   1.30291599755338        6.83775236006201        1.82817735575615     
   5.24994623437071        2.80700874226828        1.87207108291798     
   4.95703622886494        6.65724740442845        5.89651344390641     
   1.27502536006031        2.94312545258163        1.92634765062292     
  0.944856376189851        6.62227632822355        5.88728418170988     
   4.92656067156000        2.69894579277811        5.77831742737632     
   1.09356228211994        2.66250721455362        5.85562390446458     
   7.03584505989698       0.762249072774714        4.05421038842370     
   2.97633446996344       0.822698080831434        3.93108836637965     
   6.99028441464703        4.81829131847743        3.94893251341679     
   3.10885389486677        4.82957129466121        3.94726378123260     
   7.11344411400219       0.820988892690543       0.138354487699559     
   3.01282097570247       0.709441213249775        7.86374045784780     
   6.99576381756303        4.71807059179932        7.92811407185438     
   3.10092980707021        4.70062376701014        7.92113681839064     
   7.26093010736628       0.336454012370777        2.19538969245298     
   6.89931045759639        6.94610511411861        4.38164951589221     
   5.00512532298196        1.08083059866025        3.55656603714696     
   2.44117797648112       0.953935514244960        1.75438124077200     
   3.27089072201556        6.89392538636571        3.47779671279315     
   1.16677248321091       0.632307533283048        4.19111671180322     
   6.74574750991005        5.18929956896375        2.06942364087489     
   7.25827355750184        2.64552747077293        3.49451884990989     
   5.00690403628685        4.74506042001991        4.09365416230535     
   3.31262657857168        4.43121075367183        1.93692418439820     
   2.83024654882126        2.72959870799840        4.29673654303731     
   1.13248558651411        4.94813181549261        3.54562275386136     
   6.68724184151414        1.15198856289697        5.89816175340553     
   6.83859090770928        6.62477739672833        7.62714122318235     
   5.19736022988895       0.855937175822419       0.487603800772725     
   3.53264874470685       0.541904131916893        5.97335087813144     
   3.40720537883527        6.88736096832117       0.240519894760477     
  0.997459207163874       0.606439992801094        7.36823213990109     
   7.33119075684693        4.38103800552971        5.88781043305466     
   7.14422283636998        2.88381183846819       0.294212182443104     
   4.96709361087756        4.54496421082405        7.64536844221543     
   2.76154195448090        5.14096994552541        5.84900038691801     
   2.75750679411176        2.65620717213329        7.48987844039692     
   1.30435762049329        4.96531664508712       0.168469083598130     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.800319818067     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.333571551408740      -0.148199021673473      -0.567546872788295     
  5.915973203540827E-002 -0.837134008563483       0.450260149850439     
 -0.218067035911098       0.512516366736406       0.375345896228984     
  9.923374923665598E-002  4.498244407776254E-002  0.749938710984366     
 -1.943584756820976E-002  0.406058965012548      -0.449052704522176     
  0.155626932860423       0.220920294134451      -0.611994342023290     
 -0.145158699896987      -3.499439939648424E-002  0.448701618337566     
 -0.543244565242825      -0.352732747504011       4.077791529399760E-002
 -0.303707150940832        1.27618978520621      -0.751133055146893     
   1.84000951515786      -0.182772077430745      -0.427450936779052     
  0.406571692296282      -0.300830419140167      -0.192747575896434     
  -1.13639473750393      -9.523811463827148E-002  -1.17824839330769     
  -2.24785549469513      -0.385583316600563      -0.338797923303762     
  0.527144964441078       0.857638946347974       0.364545082712686     
 -0.149134679730806       0.661685228587982       0.430844188243704     
  0.352091076257418       0.351520834683906      -0.312499618177662     
  6.320496211240727E-002  3.411725008618717E-002 -0.710023827560160     
 -0.595041570588360       -1.50567529961068       0.303293876131954     
 -0.175036308956404       1.684961642487007E-002  0.399067790425906     
  0.843715798694307       0.506951663472040       1.478931041021337E-002
 -0.203341019227984      -0.243645751461902       0.452696173600727     
  -1.17477255134891      -0.461514196495614       0.790455488984807     
  8.334597318622744E-002 -0.519879635580611      -0.663497386429997     
 -0.799484122597506       0.470474583892950       0.660314229140559     
  0.747847844933836      -0.501891602726007        1.06370429637191     
  0.327326312120175      -0.368164241479071       0.150318461336797     
  0.665665041113242       0.273469138748056      -0.521283862159841     
  0.362076519522400       0.314552072033112       0.137438356265155     
 -0.260971000894489       0.413958477931302       9.251689736369724E-002
  9.118317148017385E-002  0.327771917194459      -0.358719121663483     
 -0.199444643864404       0.811008247785460      -0.276715658202622     
  5.524796887385999E-002 -0.156706036300766       0.343017883920726     
 -0.454865800072572      -0.711757436389532      -0.521672015022221     
   1.15919562043076      -0.501806099551990       2.421969050580114E-002
 -0.739748713976850       0.726425359088663       6.135965060109750E-003
  0.421521082120484      -0.654495042179989       0.429595606221974     
  0.254406192884227      -0.456605708838176      -0.574419307866311     
  0.769943775678547      -4.460866250409544E-002  0.215155303211217     
   1.01795347192987      -1.095852405274397E-002  0.511794067344905     
  -1.26351336013671       0.229045188426888      -1.461331683858609E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   61.9491963119658        20.1153311393637       0.715316429123520     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.96004986816125        12.6579759777866       -12.6833986213622     
**************************************************
     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
--------------------------------------------------
  2.517404894967537E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80392625646102       1.307762912012068E-002  0.155093308075267     
  3.527589502239876E-002   7.96891903555454      -8.731680451643313E-002
 -2.775377261463548E-002 -3.033518447843553E-002   7.98085059054018     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.12104234658388        6.94360381019577        2.00561519606432     
   1.31226533563713        6.84292631392511        1.83066419461776     
   5.26189146888308        2.80952081867174        1.87522293488126     
   4.95873550841330        6.66854298397817        5.90615538618098     
   1.26379394424246        2.94960947206716        1.94517952617375     
  0.947935563644045        6.62587571257514        5.88945988854925     
   4.93732324559682        2.70477733423349        5.78366935914316     
   1.08687198997636        2.66185962779195        5.84934591718405     
   7.01930347605854       0.782049583620929        4.07002941195450     
   2.99517794046515       0.821430309490737        3.91996213232787     
   7.01054652133366        4.81883406862966        3.93754451560731     
   3.10079787994162        4.82279189505027        3.96116506136949     
   7.07110527562608       0.799636566246824        8.11261668918672     
   3.02000796714573       0.708052550142903        7.86640978889261     
   6.99816252970173        4.74937823157437        7.94868738009805     
   3.12025591592820        4.68036812395838        7.94649259311306     
   7.25599985917349       0.386164338704657        2.21225359347047     
   6.91453979607843        6.93392170796460        4.42099668938857     
   5.01209372703243        1.08424426655958        3.54969031754401     
   2.44006042175394       0.956844119562324        1.68493384380131     
   3.26947888483601        6.92521244927274        3.49422547080876     
   1.17382041044082       0.615599732812235        4.24684271800951     
   6.74380802295925        5.19171919991129        2.05722265594961     
   7.22647659607385        2.64121996702796        3.49924353702234     
   5.05228004394189        4.76311228141497        4.10384580810052     
   3.32610839222202        4.40531160326284        1.87884274807790     
   2.83006817687419        2.72396406683760        4.32210264059041     
   1.16642958463993        4.95905789362251        3.56341686036630     
   6.67641932368155        1.17910578989355        5.89971962002301     
   6.83739802523864        6.65434384355228        7.63018259645847     
   5.19462251866919       0.842029067508712       0.441158579370714     
   3.50818416329172       0.566737762260255        5.95589157376274     
   3.43410740083050        6.90095533098307       0.279917136997689     
  0.993334902659377       0.653529895865236        7.38403444695370     
   7.32112996731430        4.35815115772729        5.93504035177928     
   7.17278895749979        2.88376788240002       0.316077130545825     
   4.95662182446584        4.55902344874681        7.71030111579419     
   2.75968112430022        5.15562891307304        5.87879928856479     
   2.78696907755151        2.64399774090623        7.50411664903636     
   1.29596919878617        4.96280799338167       0.174750157213923     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.780525933915     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.423115202274328      -0.172473097039718      -0.622246964059866     
 -6.705899704460896E-002 -0.686292287365488       0.336201644370059     
 -0.264121536881224       0.512896721431423       0.107175425005554     
 -2.931806604771349E-002  6.323647541829096E-002  0.777010520049069     
  8.489538074942315E-002  0.262320039301202      -0.805486005261621     
  0.216446048763976       0.328704320106543      -0.419437063166202     
 -0.340729029894276       0.141274427049040       0.592692168903795     
 -0.295407043442552      -0.435414016660427       0.542617833110489     
  6.934938601938223E-002  0.677130564373337      -0.797773477119054     
   1.30195728248366       0.119182338255907      -9.358603644199628E-002
  0.331422288704440      -0.183038438165516       0.201568813307072     
 -0.367238459777968      -2.525018951339515E-002  -1.07306827190975     
  -1.82976863343941      -0.319337392582230      -0.346982455788612     
  0.495731843265654        1.02805123169346      -5.126440719279091E-002
 -3.643739165839190E-002  0.170239004535462       0.419446978354520     
 -0.403255740134766       0.540426491148704      -0.614458337942783     
  0.194802761113712      -0.313380144057072      -0.777584725028510     
 -0.611785410484255       -1.04362721185476       7.888799732649110E-002
 -0.308234762339172      -3.481053043656063E-002  0.451609855573138     
  0.660517723786308       0.589480626487365       0.877013053479459     
 -0.116337091580430      -0.635286891069843       0.225472590671640     
  -1.12606388486601      -0.276873532638091       0.340448163126552     
  0.239231380455459      -0.469590188532820      -0.676965817909191     
 -0.520946457346085       0.765637986248000       0.755644635497715     
 -2.407170453550988E-002 -0.509302124119929       0.932879546857848     
  0.247645475425073      -0.337644947675803       0.862109645464067     
  0.776694798595552       0.318583011058276      -0.867678838651052     
 -0.128582295701625       0.187242170890197       4.599911413310515E-002
 -0.221483377936913       0.275822987249307       0.150193065557005     
  0.146475608514934       0.149917826752995      -0.306909491244230     
 -0.294399321665559       0.950417291323477      -7.854883776396804E-002
  0.297075750513130      -0.464242027317733       0.542685958059639     
 -0.637962498998470      -0.838036902691067      -0.665429735061496     
   1.08092857958695      -0.822088152195052      -9.675055212011993E-002
 -0.758176656591926       0.928560254536586      -0.250441495742576     
  0.194239145280363      -0.275956108933056       0.437456257128588     
  0.768545302988560      -0.506068054417848      -0.848596545501229     
  0.898722692865556      -8.659303422159377E-002  0.313100104704621     
  0.874652774474286       0.119470203882197       0.274042465669796     
 -0.939833596925197       0.306812385385286       0.134064750137373     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   57.5088711670566        16.0769770024893        2.49594957282481     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.63724493493212        14.0405457628203       -14.4910463376627     
**************************************************
     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
--------------------------------------------------
  2.517404894967537E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81228221495055       2.080926405630826E-002  0.155113454437679     
  3.526231369044593E-002   7.96951135356946      -8.264141833372469E-002
 -2.776712163716526E-002 -3.034977510965474E-002   7.98468922378841     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.12318717695353        6.94693541860834        2.01338050488461     
   1.32136645525535        6.84707079418031        1.83416410742858     
   5.27500520563570        2.81284880371302        1.87822316485559     
   4.96170602458747        6.68075226202228        5.91699345027831     
   1.25188388207404        2.95624500611060        1.96297520418637     
  0.951591586584060        6.63097231948909        5.89254429379538     
   4.94863358873531        2.71087790344260        5.78995444505681     
   1.08031790354757        2.66265785311534        5.84481254537097     
   7.00726841092321       0.805302130685849        4.08081897035213     
   3.02008179688495       0.820839641048514        3.90852183257821     
   7.03220819775751        4.81934674025189        3.92934717880976     
   3.09278458041294        4.81644752028235        3.96878134592601     
   7.05119436167289       0.806816235415243        8.10847525181701     
   3.02848580540664       0.710645961386957        7.86703734284781     
   7.00340992897298        4.78228456376416        7.97050713378333     
   3.13792580062656        4.66207800614803        7.96975001682373     
   7.26036963191465       0.430633437566977        2.21685341718683     
   6.92579310456965        6.90807224540079        4.46667614052257     
   5.01089689801471        1.08957443963028        3.54872468980875     
   2.44667229652438       0.964776588126873        1.62622394043326     
   3.26860928928757        6.95046393585745        3.51404434339421     
   1.16977042943984       0.597862732694650        4.30916947889213     
   6.74639262577935        5.18715580443754        2.03786802575715     
   7.19112855570250        2.64405550876080        3.51486833204495     
   5.09373093435449        4.77244379804049        4.12880829242374     
   3.34757833480348        4.37730916946167        1.83181125979711     
   2.84350337185525        2.72143321515153        4.33553501229879     
   1.19876191471682        4.97256714554664        3.58212659419138     
   6.66404627879593        1.20949124463775        5.90270142276574     
   6.83915318273514        6.68677424301717        7.62987070165842     
   5.18658353342933       0.844396554697607       0.393307780754402     
   3.48580450584467       0.588995255950044        5.94258727300563     
   3.45539143446840        6.89959165176126       0.308639956573187     
   1.00302281075144       0.691918400297011        7.39712720945577     
   7.30451149052614        4.34680194093990        5.97468832696857     
   7.20680422064798        2.87754160795410       0.345142235510969     
   4.95906089075618        4.56440102195743        7.76424862894885     
   2.77113550052356        5.16690553584254        5.91409215621316     
   2.83390045312388        2.63551413845416        7.52292470055247     
   1.27276927012569        4.96432478265770       0.186057557158522     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.664140180939     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.502705101347518      -0.177696193874513      -0.635802756613645     
 -0.170759024746605      -0.496628841011434       0.237845856636538     
 -0.284126236468741       0.526770048172381      -9.091043373209691E-002
 -9.082203991777964E-002  2.882757480064051E-002  0.769826048810331     
  0.106374642111343       8.228478627407219E-002  -1.09036027657320     
  0.272332071725810       0.401103523851104      -0.272865594819484     
 -0.504083409544672       0.344260606563783       0.685210838895272     
 -8.267418250985191E-002 -0.502834046847200       0.897965353845817     
  0.303982210850189      -6.232859954384128E-002 -0.711373447051187     
  0.588383778800936       0.453003334639962       0.288940749787616     
  0.171678896356238      -2.042851742174754E-002  0.484928712729370     
  0.387223152355641       3.401935662985990E-002 -0.770623527235354     
  -1.04299148852558      -0.229102719705300      -0.435678314838904     
  0.436340540934230        1.03617252114571      -0.501920256325257     
  2.359115732268557E-002 -0.304286113426894       0.322822114958598     
 -0.997806144522938       0.744683695441963       -1.10550205030525     
  0.230505003122693      -0.587712210274690      -0.711396257096103     
 -0.612761677901169      -0.453519580375704      -0.215792566994571     
 -0.396753057555674      -0.141978013746734       0.383655446974564     
  0.471301881330887       0.593815886913767        1.53688113523621     
  1.143494706962808E-002  -1.10690501961412      -5.796416581973034E-002
 -0.715336487395701      -3.211229576274481E-002 -0.151338415698129     
  0.301657436558114      -0.363160417572979      -0.458492665585463     
 -0.164137304232165        1.04638021492674       0.748877659852465     
 -0.622391622896733      -0.482006372785217       0.694561298070221     
  8.158129468820996E-002 -0.301703059392066        1.53055673094557     
  0.664204835816864       0.426259692036067       -1.05125178944193     
 -0.615181442086556       5.103992499393034E-002 -8.811161630527224E-002
 -8.537916967841781E-002  9.819418084107114E-002  0.195088106575053     
  0.157799417710474       5.881399499621535E-002 -0.214938316395453     
 -0.583608014481398       0.915147545793214       8.992546687734436E-002
  0.488221029518975      -0.699889470909025       0.879075966093086     
 -0.766277945570237      -0.819074039725729      -0.699995853787983     
  0.905681411119191       -1.01605415503807      -0.120142317814658     
 -0.625531138766025       0.951162337773104      -0.405826210150366     
  1.452098233119569E-002  1.791978276884968E-002  0.413226595814263     
   1.04692615005750      -0.486122518008236       -1.01100338557704     
  0.921363433961030      -0.144362051470343       0.317204010119580     
  0.650677164767423       0.328616982051284       6.586596839706541E-002
 -0.385007000378619       0.298303908122437       0.258097452336571     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   49.4819433022939        12.4862462228773        5.28509328794239     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.70854233956562        15.0860222721793       -14.5553196424452     
**************************************************
     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
--------------------------------------------------
  2.517404894967537E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82313482027071       2.746188092854797E-002  0.154172749557742     
  3.524356862410426E-002   7.97045630872708      -7.602681249910595E-002
 -2.777962517699914E-002 -3.036344161880183E-002   7.98828473077225     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.12837940751915        6.94950725379053        2.01976975521071     
   1.33062825109306        6.85121004670371        1.83956937614106     
   5.28896230392352        2.81665569580896        1.87949355457946     
   4.96554219002322        6.69260864292369        5.92999107199509     
   1.23940049822552        2.96249772412554        1.97934963348611     
  0.956649401549553        6.63728426767286        5.89627704224767     
   4.96070923157381        2.71705158897168        5.79652053059953     
   1.07422431087623        2.66271220412210        5.84266103314707     
   6.99931104188094       0.826948750516197        4.08659151705059     
   3.04991480571792       0.821298256013889        3.89737932025721     
   7.05588677168642        4.81888646909498        3.92482912974392     
   3.08719672313957        4.81131561549789        3.97440676469219     
   7.02987461349040       0.811042905344657        8.10041960737329     
   3.03870563521379       0.717679654423723        7.86448585189658     
   7.01035364214081        4.81453093454534        7.99238028236201     
   3.15183873579972        4.64671721605068        7.98717151458996     
   7.26757270585891       0.463707528307316        2.21204977294284     
   6.93305890775307        6.87755024112899        4.51068654927189     
   5.00344105511248        1.09163973263011        3.55448863855584     
   2.46236442009987       0.981799665657403        1.59126773555964     
   3.26800918245466        6.95985481812032        3.53183848693098     
   1.15878707678062       0.580360844093690        4.36752466597169     
   6.75599233484650        5.17817994920849        2.00941472965807     
   7.15519435112983        2.65846197741268        3.53959198058567     
   5.12612326940036        4.77333740608132        4.16147867501094     
   3.37144958036617        4.34632863424333        1.80802853928254     
   2.86832266049846        2.72112376054308        4.33720063351407     
   1.22464152828471        4.98833436432714        3.60003465759474     
   6.65267434252002        1.23769077913072        5.90365863588989     
   6.84636019155352        6.71977409334742        7.62662367361334     
   5.17162040927488       0.862001935315337       0.348119705580482     
   3.47071630938239       0.604420940374169        5.93917234707185     
   3.46769883470733        6.88415074736970       0.328225332929857     
   1.02116728691500       0.716456954450000        7.41007279170925     
   7.28317402772728        4.34897580835398        6.00415217923635     
   7.24619026580021        2.86686564840391       0.380298196500405     
   4.97602796229306        4.56376127574684        7.80255363891494     
   2.79633873526437        5.17331755258258        5.95473376836484     
   2.89393202311709        2.63340524626074        7.54611097295581     
   1.24087892877783        4.96935554345247       0.202725387411479     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.552393008897     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.527710186583076      -0.166399618103739      -0.636036671150934     
 -0.233646609925935      -0.263573377577477       0.141232773834016     
 -0.315457744005116       0.494935981337948      -0.217296987146556     
 -9.637980670027171E-002 -5.546087741849742E-002  0.728587666322702     
  0.114996220938215      -0.112412746304606       -1.27455810826927     
  0.316492914190387       0.451898958843943      -0.137465896948362     
 -0.648602700664943       0.573954078645471       0.726608212687391     
  7.010526121940275E-002 -0.565934332067853        1.11090325141347     
  0.446879908511539      -0.649339212674950      -0.602841885317579     
 -0.116500888515120       0.638533120698181       0.611837310924338     
 -0.107688056955666       0.157666349763974       0.674518490193044     
   1.03570479577896       5.331952963588995E-002 -0.432791630586301     
 -0.227127819269604      -0.120107229012249      -0.528493229208511     
  0.374605141434722       0.900753727827528      -0.736084308494340     
  4.370562034615046E-002 -0.704758258930206       0.130604928793680     
  -1.20534316830561       0.882351893612274       -1.43281878501970     
  0.213892715769667      -0.737018059965816      -0.495563138314493     
 -0.589012675025070       1.844201252731126E-002 -0.503519810818758     
 -0.329517539777504      -0.255679568194634       0.232132751801498     
  0.309609326180298       0.495270169814826        2.00967851150766     
  0.126267291200723       -1.39739150820587      -0.264940088852512     
 -0.271381657191107       0.237904928843453      -0.580997831400551     
  0.270859027734225      -0.220831079680524      -0.110634198840687     
  0.192212797763469        1.19597853164731       0.669378217937193     
 -0.923909615478389      -0.417216006658772       0.400725392377006     
 -0.127995787531783      -0.204094403730142        1.81710703194289     
  0.388563271573762       0.530311026268889       -1.04819568884455     
  -1.06594645546141      -7.265446971667082E-002 -0.207228585138639     
  0.126422149063892      -9.847656338436898E-002  0.218934752632024     
  0.116243887787827       1.538438970419659E-002 -9.920518283248796E-002
 -0.731863148776485       0.765444251745492       0.260991282112088     
  0.598266176046521      -0.829321045032373        1.01919611912319     
 -0.812498214984858      -0.720709280678680      -0.640243361303829     
  0.591794816507009       -1.08250760309219      -0.150605098449816     
 -0.350024424647549       0.817867432980229      -0.362809558798505     
 -0.146698294394340       0.212100843117070       0.311831433585303     
   1.01867696475247      -0.416969775492166       -1.04905064942827     
  0.829356203882468      -0.213280489358548       0.265849749990990     
  0.369203057090826       0.627486198354350      -0.129181964775036     
  0.212341397667177       0.235982880798603       0.304250002857703     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   41.7771086872693        6.85580550558016        5.57754775094309     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.83815659407902        14.9643762074841       -13.1195687792449     
**************************************************
     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
--------------------------------------------------
  2.648582753948304E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83367792190820       3.297307069502834E-002  0.152547752751950     
  3.522919335736940E-002   7.97224216635731      -6.960848056275831E-002
 -2.779625381290070E-002 -3.038161690418363E-002   7.99306644677563     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.13441925182992        6.95167951618032        2.02478323008244     
   1.33922844373967        6.85534967211648        1.84555850594329     
   5.30182799135652        2.82060835363903        1.87801347599975     
   4.96797076486717        6.70352097457659        5.94475401444611     
   1.22669892686513        2.96817154803328        1.99407732680233     
  0.963087346246151        6.64488040879424        5.90096318953527     
   4.97079144705094        2.72320931215422        5.80380752188554     
   1.06859104152716        2.66152633598184        5.84299764547509     
   6.99352550328143       0.846739879011810        4.08909744054747     
   3.07895980251707       0.822032108542648        3.89085398569579     
   7.07785271374793        4.81980047914882        3.92184051586723     
   3.08382466501755        4.80778020518445        3.97658910002808     
   7.00760762899562       0.813321164127565        8.09034573008332     
   3.04917673410586       0.728764596956984        7.86074579985840     
   7.01705000816469        4.84437429345223        8.01526172113117     
   3.16158153096104        4.63502964758274        7.99791020904013     
   7.27550598120113       0.483015236798733        2.20103902194409     
   6.93069836110925        6.84744721091047        4.54619964181892     
   4.99029492750254        1.09027230387416        3.56567840473086     
   2.48170599251513        1.00705101730036        1.58594817656232     
   3.27051032287147        6.95408751901059        3.54809304120009     
   1.14424152887075       0.567000338746287        4.42020618422785     
   6.76882483120467        5.16746259713194        1.97753343764426     
   7.12100317828089        2.68941533736570        3.57362402153407     
   5.14392436398769        4.76872068115055        4.19793061395791     
   3.39317107089799        4.31016134261055        1.80927150858646     
   2.90014770412340        2.72548604876802        4.32848168486684     
   1.23809910808295        5.00411292449089        3.61352085128538     
   6.64534230124485        1.25975511259810        5.90505040051957     
   6.85451951095707        6.75320198795093        7.62021206882782     
   5.15031513754245       0.890019168171707       0.307801621341638     
   3.46304678536511       0.607499345014321        5.95054980674853     
   3.46850165578632        6.86152286253839       0.338281167678636     
   1.04207151922488       0.727778539291791        7.42095834556905     
   7.25816505277122        4.36449984881489        6.02714063851243     
   7.28251144977567        2.85595887276023       0.417438956325251     
   5.00725327092918        4.55492023719342        7.82582245420930     
   2.83392532538359        5.17378389168276        6.00199078321095     
   2.96172223374059        2.63838718748745        7.56853718381835     
   1.20779075022951        4.97895862696552       0.223956121966907     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.547818387124     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.471066812628421      -0.132766579601448      -0.634864580242460     
 -0.241589749573486       6.957244605322040E-003  7.633736648115894E-002
 -0.398641307768209       0.434777545256302      -0.262296986289038     
 -5.370548365729826E-002 -0.205082512906107       0.654969816818659     
  0.161803797136376      -0.296463798139866       -1.34707929501453     
  0.332955229677241       0.472550070814710      -4.111959420884508E-002
 -0.757718389167673       0.819177785334737       0.725641762174625     
  0.170271437944039      -0.625523723609715        1.21444669958051     
  0.507048644536735       -1.01975519582732      -0.510273031330345     
 -0.711790898235751       0.653672741710191       0.814602779269125     
 -0.478300162268522       0.315974381721042       0.898018256001894     
   1.53332080361994       4.932920447606241E-002 -0.151077392158658     
  0.470283141232771      -3.119124821854864E-003 -0.574004891081797     
  0.270104716276994       0.733503300736154      -0.576293884326465     
  1.631006415798339E-002  -1.05454282003215      -0.114517223877276     
  -1.02258801078828       0.924136989132226       -1.37418038778531     
  0.143074598711250      -0.755014018482662      -0.132676123582460     
 -0.490275455970466       0.319043426566445      -0.753700627803090     
 -8.718667732491105E-002 -0.354424914030803       4.975039538869705E-002
  0.248106797617150       0.288868380531005        2.07422293515075     
  0.184090916156343       -1.40850402073761      -0.376719333660177     
  9.371553913919771E-002  0.468347442417531      -0.906629209539596     
  0.180376782784819      -4.538210862035225E-002 -8.880867449999458E-002
  0.503175851171681        1.14953154644390       0.524456849795224     
  -1.03385493041920      -0.321643578796404       8.852378048652135E-002
 -0.350196896777585       3.917063019103061E-003   1.60621218093178     
  1.844615702208476E-002  0.534411945162851      -0.878449785147599     
  -1.26890466678356      -0.162228378008735      -0.261103764759560     
  0.342692553576557      -0.265993758850528       0.165842965632935     
  6.191114257898585E-002  6.730360626368624E-002  3.396040792602415E-002
 -0.755167678634003       0.540328307874596       0.430291257658178     
  0.594193305623090      -0.830342631329581       0.927788417529545     
 -0.778095714150613      -0.546502003322310      -0.486503141669526     
  0.317655036374101       -1.05127833437818      -0.181903164654892     
  8.183044650175152E-003  0.629024436975236       0.106371968625756     
 -0.252160991255463       0.196717631746580       0.157956490356954     
  0.968980231591636      -0.253352899928474      -0.942357586215940     
  0.590987594735403      -0.246592832376989       0.137869094539950     
  1.517734640146572E-002  0.826938039946600      -0.331234031637010     
  0.460430394793264       0.138582158641147       0.212298158766907     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   32.7944671372994        2.06458093411554       0.786341944579182     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.1745328245390        12.6194578132458       -10.9739448461628     
**************************************************
     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
--------------------------------------------------
  2.648582753948304E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84471056374604       3.734091454728372E-002  0.149160891966394     
  3.521671003758567E-002   7.97466748872630      -6.292590457087813E-002
 -2.781445238802407E-002 -3.040150815072231E-002   7.99829961312716     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.14182896199381        6.95328803199395        2.02842396783234     
   1.34810673906283        6.85873168986628        1.85187260980776     
   5.31478178569166        2.82479525455974        1.87521170891404     
   4.97112472218589        6.71457595703052        5.96028180600292     
   1.21506165900345        2.97282840597830        2.00542135245247     
  0.971060287182130        6.65392491984496        5.90641801663436     
   4.98086822166858        2.73040999872196        5.81270397104472     
   1.06250195937372        2.65863070378451        5.84752950763396     
   6.99196162203176       0.861083754434020        4.08830113961332     
   3.10382364438483       0.825420941699429        3.88783010437790     
   7.09803866557634        4.82118126141532        3.92248471492731     
   3.08518544788961        4.80384872123465        3.97543241218949     
   6.98922157429002       0.815556834549070        8.07617144473425     
   3.05806268056910       0.742255923748407        7.85545549395461     
   7.02354628041996        4.86931517861264        8.03565132714554     
   3.16625389511059        4.62794772714087        8.00193694552184     
   7.28189969726386       0.488274191385926        2.18388877015184     
   6.92474802104448        6.82266402502934        4.57086911649167     
   4.97412661750970        1.08518905275501        3.57774574388247     
   2.50092609054265        1.03565685879907        1.60860469621031     
   3.27333077656213        6.93047185176279        3.55695129395057     
   1.13083938968233       0.561647426044436        4.46186770912349     
   6.78408775252750        5.15877909253596        1.94864094764869     
   7.09519912357050        2.73702084672625        3.61450905269879     
   5.14507240635250        4.75630795186904        4.23782667289239     
   3.41189319113992        4.27552511465159        1.82983074098074     
   2.92720096128260        2.73550766585102        4.31018670716825     
   1.23741383641236        5.01617959037720        3.62250323977025     
   6.64330709712671        1.27644208404565        5.90505850155408     
   6.86324256441686        6.78808402609383        7.61150538029087     
   5.12496676735662       0.927144928225474       0.269000909220650     
   3.46745188463514       0.597392448720198        5.97107799945904     
   3.45985012483345        6.83409086645379       0.341393109733250     
   1.06321964203687       0.728789098530197        7.43063771762411     
   7.23628314542630        4.38776769352320        6.04629270489516     
   7.31705242020043        2.84535528261112       0.454319674093257     
   5.05293118000951        4.54300190206951        7.83453199672533     
   2.87685731976450        5.16966017169591        6.05713583166283     
   3.02955756423238        2.64807509161155        7.58445300401305     
   1.17877324558337        4.98909266873653       0.245634107000585     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.654414517696     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.382512086574944      -0.140231259962332      -0.648506994138087     
 -0.231423939915633       0.205609692340267       1.305696151675000E-002
 -0.498574868157313       0.414189005866731      -0.268722832996976     
  3.445391835118602E-002 -0.440393404700418       0.597043747506953     
  0.239382106899569      -0.391711938085209       -1.30713253935125     
  0.314059736792965       0.397601234414620       4.271114230101816E-002
 -0.831493132988456        1.07890592888780       0.715288535227357     
  0.186915204598642      -0.580954581927593        1.21253148523160     
  0.521148360402063       -1.11082203878216      -0.473866226383511     
  -1.21014834313668       0.438741559790182       0.871354567162795     
 -0.903501631180492       0.461104095933494        1.09614931398740     
   1.74348237615999       5.420334179164724E-002  2.122882874707915E-002
  0.916515561188101       0.111710106020033      -0.545563085332486     
  0.142524162547236       0.582115492374593      -7.349338332740669E-002
  3.757680315673659E-003  -1.27231267206196      -0.414433705215013     
 -0.583949416240001       0.914832988622775      -0.983657836813762     
  3.484122611860060E-002 -0.657027465713726       0.257588731324164     
 -0.347413195123771       0.443082498959361      -0.948892450363068     
  0.314674192974863      -0.415382374925504      -0.103594626702204     
  0.293919756870076       1.935866197066077E-002   1.72434959204727     
  0.193843669644814       -1.09126678774498      -0.355666978451293     
  0.340247091631807       0.612071022428445       -1.10098558152393     
  2.713369013753935E-002  0.160314454901875       1.183237052697721E-002
  0.714259780219630       0.843213831881489       0.326267208778121     
  -1.00379798534707      -0.184588220665248      -0.197207233675919     
 -0.524910866604568       0.261628897445576        1.08727125401746     
 -0.304922793295587       0.446840941590355      -0.593716320328767     
  -1.09555968871507      -0.218353617091317      -0.209515398320881     
  0.556400013763865      -0.427185099459460       0.111251375170084     
  1.401996910303461E-002  2.681793368565474E-002  0.163850846573209     
 -0.565177931384578       0.270360742038803       0.579608044571571     
  0.452134188079676      -0.708443799175437       0.646645746203889     
 -0.667224112065024      -0.297812728675655      -0.280237434796543     
  9.737652184826616E-002 -0.955538948714809      -0.181058406317306     
  0.396658862787765       0.393636239577401       0.526080555812819     
 -0.334572994856669       0.132516388688701      -3.902350197558527E-002
  0.663013046663447      -0.101695508472278      -0.750873434129758     
  0.278759033031452      -0.244117654436994      -0.152255156397855     
 -0.353891845943196       0.888990458903962      -0.484427527623975     
  0.595216749358629       7.207661068982855E-002  8.839186804622358E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.0242613205967       -3.89447039470919       -5.57621833225121     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.0962302731554        10.1898061630637       -9.07073793449249     
**************************************************
     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
--------------------------------------------------
  2.648582753948304E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01164845543231       5.290982301804318E-002  9.623833264298460E-003
  3.464045158033660E-002   7.93420521741979       5.227050396264536E-002
 -2.745043081260334E-002 -3.000362848966036E-002   7.89362188715902     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.27754944325745        7.01659707877339        2.00404922538801     
   1.29736166503262        6.96864402969699        1.85877716890160     
   5.27449196823089        2.99892376301548        2.02982814905805     
   5.05056781533345        6.57533232472418        5.72138941171089     
   1.31288730657613        3.16294453225086        1.85718439842738     
  0.793363340099640        6.55219528267086        5.88310279571895     
   4.93908989796410        2.68250590009461        5.86625500363283     
  0.952316886593886        2.70979277379204        5.86707138758648     
   7.17027074388176       0.880534758886757        3.82177897011363     
   3.08775405533316       0.796544489521722        3.94598778711273     
   7.17733291311668        4.87850149189605        3.93001419392240     
   3.09859806854149        4.84137127272779        3.86712395592632     
   7.08317822785031       0.794962633804169        7.76749516257745     
   3.03837473971537       0.853969864750605        7.87119615112691     
   7.15422413473742        4.82465237612114       4.848447132336182E-002
   3.14088083286352        4.79570932322640        7.80677187109773     
   7.36367282484741       0.646137066092721        1.89887313497257     
   6.84302108736352        6.83526223345336        4.18086937701399     
   4.98776839220429        1.20108974423099        3.49553053498983     
   2.62154182961854        1.07842323012004        2.08295515964008     
   3.40285440807578        6.88043639591927        3.48219715552422     
   1.21384177883962       0.526561274524754        3.98401441318540     
   6.89172239930081        4.97835270666964        1.97214218676422     
   7.31748762129283        2.86057495917010        3.70490804703571     
   5.04938212500016        4.58845942164808        4.03138597041147     
   3.40198312941097        4.38935020788308        2.07635465689597     
   2.84225927416336        2.71316125814826        4.25067415690580     
   1.11002359436756        4.95591234866210        3.68680424441069     
   6.84466566557173        1.17256793447103        5.71707229344218     
   6.78632680342575        6.72559811813548        7.48829604782053     
   5.17535642957400        1.30265159352631       0.156256044066163     
   3.53700240273762       0.535575974133870        5.77351090288524     
   3.43923469431680        6.83258407688504       0.403503856870006     
   1.07648133194438       0.498198448129350        7.54478692909176     
   7.51996396628906        4.57071188738152        5.95296993886102     
   7.41609445985104        2.95598364285622       0.329357243026065     
   5.04420817096886        4.54545272291546        7.33895773618502     
   2.84968982918846        5.20078912845856        5.84057433609387     
   2.81050329051518        2.80810073818805        7.55368231421978     
   1.35398615956670        5.30938890898355       0.293718619105873     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.691046620079     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.334849588049535       0.117045617949571      -0.689055335609815     
  0.481206259464686       0.951837787652300        1.06175187940486     
  0.648102537496135      -0.541142777631556      -0.533146403845380     
 -0.923365308307156       0.153331762709671        1.23239335612667     
 -0.689735044495172       -1.42798493917542       0.952570237032556     
   1.38918963522366        1.06134836795020       8.194851635083419E-002
 -0.185111015242318      -0.297484772205594      -0.341041741777665     
  0.451092255152511      -0.841051506645705      -0.639540974483861     
 -9.854894740591881E-002  0.692286181660322       8.214114293231614E-002
 -0.238445363397413       0.867558016631518       -1.42707993069216     
 -0.811849698536713       -1.35547534803151      -0.442446119381396     
 -1.443856533769939E-002 -0.257130166168019        1.30103994784165     
 -0.221489908883855        1.02292019484196       0.329616776637538     
  0.942087589069330      -0.506229735807103      -0.116669763288422     
 -0.585704179078911       0.212531120347602      -0.705337429649571     
  0.892907269384665        1.02281168025901      -0.149855352493168     
 -0.433873920041881      -0.733590138623993       0.120389455073548     
  0.331539585974498       1.675722751988473E-002 -0.178910023599669     
  0.426836542787543      -0.766376659684098       0.256152181664639     
  0.508072246969586       0.703023963520837       -1.22637096213535     
  0.309706669639997      -0.434420169547044       0.483380557413455     
  -1.13381954930690      -0.578634439493990        1.90878847373188     
 -0.355918863488795       0.928149392796886      -0.780344958936558     
  0.375948445176974       5.348266937429069E-002 -0.251970901358524     
  0.407557193286890       0.313854924491794        1.05341289849194     
 -0.520393788209095       0.223556644672275       -1.36123019346396     
 -0.199526588501510       0.267145874683274       0.587821120962194     
  0.920635176933596       0.521687967875400      -0.385971931812411     
  0.488621777676486      -8.528462733066419E-002  0.706356516818738     
  0.289769523048879      -0.358527857216674       0.376360634748312     
 -0.282388616049764      -0.545994741348802       0.209734056032009     
 -4.952753806187155E-002 -3.296669416490655E-002  3.703797975780570E-002
  0.574378412170537       0.373360496023729      -1.354868985915606E-002
 -0.471495623931584      -6.588059822258407E-003 -0.416101882086823     
 -0.263464938449430       0.292439533681042       0.193278406008317     
  0.543948796421530       0.154117390720879      -0.560091140211524     
 -0.407144068135427       6.300295510247472E-002  0.698421123408851     
 -0.220135499503317       0.142599166943133      -0.849024412239920     
 -0.521063327707224       9.766334532106243E-002 -1.753279518436737E-002
 -0.984602552640512       -1.49791886731742      -0.563204304831584     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.71798078787818        3.21908132022844        1.96512097811617     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.51600469601261        2.55785656256839        3.31702960936957     
**************************************************
     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
--------------------------------------------------
  2.648582753948304E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01586609824640       6.362279102501542E-002  1.934912680641719E-002
  3.468955963180483E-002   7.94244262471389       4.852692536198806E-002
 -2.745976453027835E-002 -3.001383034767259E-002   7.89630588285406     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.27234163225063        7.03848349439096        2.01038974680223     
   1.30177839740127        6.98072248568787        1.85304117394425     
   5.28512148258727        3.00953617800303        2.02953355891149     
   5.04431445156363        6.59030143383494        5.72893492653258     
   1.30397039178580        3.17092756645095        1.85858447789140     
  0.790395663086439        6.55338465816453        5.89052006550683     
   4.93747606541615        2.69857456636364        5.87244008936617     
  0.947802267300189        2.71716466000941        5.86283291784403     
   7.17020215940991       0.872985037126233        3.84841444438208     
   3.05348231510248       0.800536334308007        3.94375349843056     
   7.16504899181930        4.88945576559659        3.93351827833881     
   3.11091476889533        4.84970856387318        3.85662317403257     
   7.08638062867635       0.815122571847371        7.77162775893985     
   3.03176806979335       0.866843678042469        7.87514377478318     
   7.16242109389226        4.84121510843352       5.403396467228348E-002
   3.14783314190220        4.81004030431965        7.81292168382812     
   7.35511631788688       0.645538173345927        1.93083217394653     
   6.81603788787580        6.85622388344609        4.18253460587024     
   4.97666044755720        1.19802040850752        3.51164066000460     
   2.64451520355515        1.07447808033689        2.10721554019404     
   3.42529451107087        6.90278435814763        3.47462660583218     
   1.26376877984753       0.537837528036274        3.98217066424220     
   6.88162786891050        5.00487430743138        1.95807089075487     
   7.33880441831330        2.86817455205513        3.72231446310533     
   5.06041014998542        4.56935274081929        4.03520416268001     
   3.41659387470844        4.38935474923348        2.12104982756537     
   2.85581621881045        2.72763597962301        4.28180519563223     
   1.13549579434199        4.98048508051694        3.67660362204383     
   6.89679470009910        1.15717634495841        5.71369096754726     
   6.76157367403700        6.73053678145548        7.48488479452519     
   5.18910113739210        1.34964156776918       0.123467672456106     
   3.56725455430910       0.537098694415297        5.75890493511178     
   3.43538132717921        6.86354500159925       0.388558498138017     
   1.06950974779874       0.508930173379810        7.58793203365928     
   7.49492432684014        4.55558324225429        5.98750954473673     
   7.44192556953294        2.94634782418369       0.337822271591277     
   5.04352884917860        4.62039603992200        7.36329298690853     
   2.82334277081755        5.20641020310750        5.82371586342957     
   2.77055594633743        2.80072286429565        7.51124557338746     
   1.34373894253315        5.30522718085014       0.276001472327359     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.534491738887     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.205442868791607       0.169015332840489      -0.731128711166592     
  0.429747518647269       0.877148991282087        1.02469682253124     
  0.734314697532219      -0.756349859554444      -0.311913014105330     
 -0.972059988400213       0.187676179935845        1.17519454269834     
 -0.664820186392475       -1.41810162772583       0.938420920346852     
   1.23225553965597       0.905408497484602       4.629186862302783E-002
 -0.164249083501116      -0.378289888816364      -0.423346227592661     
  0.448559900404473      -0.810898046925394      -0.625393751486609     
 -0.165914498279944       0.861495260859122      -0.231335354035873     
   1.29031098003011        1.04224839259782       -1.09739098176795     
 -0.508935657797347       -1.25040466312450      -0.356318056972882     
 -0.133576815473322      -0.123453840045519        1.97901486634003     
 -0.187335059350239       0.851346327523581       0.438178519187805     
  0.974941449485267      -0.530138393201621      -0.237051718699673     
 -0.646928824969184       5.579340908102617E-002 -0.729971875312463     
  0.689784544913179        1.02962642237948      -0.321860451010710     
 -0.399576169987319      -0.723150388729657       2.286852412661817E-003
  0.563813116316167      -0.149033541459553      -0.154836452900751     
  0.557207328490658      -0.504235186138970       0.100630530150880     
  0.360360320992774       0.921494396358757       -1.70257557185939     
  0.120466342248696      -0.707777334672864       0.516296309133946     
  -2.23953567053775      -0.831902775202902        2.00907537798687     
 -0.277621070085701       0.793215962830678      -0.731268297915871     
  0.347571908685057       2.312480113926554E-002 -0.373344359864046     
  0.335471144732192       0.400085204951966        1.11125986809064     
 -0.598263030918260       0.116034542155357       -2.17131257996864     
 -0.281953752879525       0.194313214269240       0.440575157401852     
  0.446022510146460       0.486381386306475      -0.414389931798123     
  0.299723235539854       3.812061424061865E-002  0.916933747225056     
  0.571856606373986      -8.317346805465831E-002  0.437606611601977     
 -0.384664966458512      -0.556902324925594       0.297344395519116     
 -0.288214499384098       2.300875693453695E-002  0.252573972926843     
  0.465255240042832       0.273608499691675       5.532924335586997E-002
 -0.408236042717714      -0.178627463734273      -0.544079662111432     
 -0.138168493979932       0.551759353447977       6.094772386591180E-002
  0.425722625592065       0.453993319385635      -0.478416079772532     
 -0.537972000557781      -0.457884662678287       0.595235754748412     
 -4.982062073381370E-002  0.178010244840368      -0.732096863831823     
 -0.164562238683350       0.328538652403955       0.323395369871196     
 -0.870403426922187       -1.31920316737602      -0.353907925761082     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.99707408529291       -4.54102793525978        7.03139353927261     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.58934846572217        1.51789831997888        1.92751386725628     
**************************************************
     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
--------------------------------------------------
  2.648582753948304E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02115694703564       7.399835527228761E-002  2.801383240886081E-002
  3.474099669607523E-002   7.95143656683782       4.506976075412333E-002
 -2.746460896536928E-002 -3.001912536951351E-002   7.89769894437375     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.26645918299628        7.06155655391545        2.01541550679950     
   1.30658952153000        6.99437048531583        1.84771654826949     
   5.29682001696118        3.01914966929196        2.02758341086833     
   5.03729274500128        6.60506758488406        5.73698462621339     
   1.29498384851410        3.17825001451375        1.86114873045068     
  0.789042095011271        6.55694805013372        5.89664290654931     
   4.93547663754257        2.71445756261961        5.87680061848320     
  0.944363707307221        2.72337562474502        5.85581144319193     
   7.17024790595798       0.869002758940986        3.87137161450543     
   3.02374110867054       0.811829114333669        3.93647635754557     
   7.15224275711974        4.89506544136154        3.93384557226060     
   3.12468387770200        4.85889115745457        3.85474255177124     
   7.08901651054037       0.838545459950934        7.77441694606982     
   3.02968580140376       0.877924020082984        7.87690056257772     
   7.16950171938338        4.85790052070253       5.473766860732711E-002
   3.15924798438224        4.82838710764490        7.81511072086011     
   7.34209328137732       0.633085416175262        1.95835006445562     
   6.79780940301194        6.87537539239784        4.17883196622252     
   4.96703263700394        1.18523069477708        3.52813931893038     
   2.67649644706882        1.08326461278161        2.10460302016448     
   3.45177285026048        6.91611929695200        3.47458581487503     
   1.28190294232513       0.540368823869498        4.00794912001980     
   6.87008354418703        5.04847481602051        1.94005087536236     
   7.36707955423268        2.87776563421308        3.73150117317317     
   5.08129030544121        4.55393514975840        4.05412693733112     
   3.41996013889590        4.39212093519340        2.13469823808406     
   2.86615324750077        2.74063676530769        4.31639781358276     
   1.16747654715046        5.00871911900796        3.66068491206979     
   6.95235147419502        1.14276829234815        5.72101969394779     
   6.74780306815415        6.73691004261409        7.48712006596306     
   5.20119420999072        1.38849867186312       9.435304823242029E-002
   3.59089325525398       0.542026809495784        5.74218561250753     
   3.43998104100155        6.90375508647397       0.374950031828471     
   1.05843545897559       0.513336932951359        7.62196301675998     
   7.47213428080989        4.54768402450217        6.01671077715430     
   7.47555181244229        2.94173433946669       0.338011182172789     
   5.03681271237032        4.68999274870246        7.39631101687169     
   2.79441878929808        5.21174689575862        5.79775780293140     
   2.72742786750829        2.79582149996823        7.47394239054796     
   1.32119760099180        5.28281020832088       0.254099646722608     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.558087318517     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.071019838837562E-002  0.179474706745858      -0.755614813235749     
  0.362439937073266       0.698311738831489       0.908406268943732     
  0.720569355035009      -0.853191016060031      -0.124576382164976     
 -0.904455553215099       0.270693837197796        1.06589882555858     
 -0.593128684119223       -1.31932463537590       0.843288333055079     
   1.04173112544810       0.799503896937619       9.700929901303480E-003
 -0.165850933768126      -0.462929038183825      -0.489605760978725     
  0.395384152218113      -0.755045934276511      -0.551749624066437     
 -0.236358822020090       0.884172997313323      -0.477869402879617     
   2.65305600450839        1.02093892804759      -0.734891292800519     
 -0.167626597249073       -1.00454350951038      -0.279370298924272     
 -0.238720702675582      -5.877152807571864E-002   2.16282619789123     
 -0.103457108107442       0.643483314083249       0.519805862378781     
  0.898056958510730      -0.463513525415680      -0.377086178626483     
 -0.659279298583710       1.131044223378259E-002 -0.706659641278391     
  0.225824970428589       0.968669538745137      -0.374439931834252     
 -0.323202887197173      -0.620457436780355      -0.115177581673703     
  0.671454396916690      -0.315415047638975      -5.483196170471280E-002
  0.727569602568983      -0.146971344755604      -5.609713717928290E-002
  8.469877226059479E-002  0.955789060067625       -1.71835874421480     
 -0.145283502024711      -0.733964501534139       0.520476372679280     
  -2.88406959716243      -0.959296521952620        1.76391375586985     
 -0.218607442121963       0.530832073893076      -0.613911998660136     
  0.261718781486174      -1.442745058493956E-002 -0.483899261449619     
  0.109587791418526       0.406477605398772        1.00943003940311     
 -0.478703126974411       1.604881068002939E-002  -2.47560197392891     
 -0.306720942209006       0.113621769564598       0.205353795101187     
 -4.556813763585114E-002  0.419201284090613      -0.442024694357802     
  8.133769873287638E-002  0.162204406086570        1.01541695353078     
  0.737057085096611       0.150610594028358       0.413370494724864     
 -0.415899054334393      -0.505662391863276       0.389340351691140     
 -0.479650820766597       7.230134323009620E-002  0.452680364002319     
  0.257345389138872       0.123423317491621       5.216324550225801E-002
 -0.331032191775770      -0.317476291217177      -0.604415741284046     
 -7.485558638689822E-002  0.698867393402912      -0.105115577381680     
  0.227021602555465       0.641152504764614      -0.331799891294803     
 -0.512729324032947      -0.893797953108347       0.448541320867098     
  0.201251911126436       0.195168205054517      -0.387077704400870     
  0.249227041252820       0.406955390390658       0.593037844722124     
 -0.588702978527362      -0.959422439867991      -0.110846853150999     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.664000629550677       -11.1213564678661        9.39851962113289     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.08784965748121      -4.475946329233308E-002   1.01610973647641     
**************************************************
     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
--------------------------------------------------
  2.738828574772456E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11721736377345       9.703765450691040E-002 -1.617348909548195E-002
  3.445251992642034E-002   7.84253780261232      -9.672114204045318E-003
 -2.758027060641923E-002 -3.014554483754145E-002   7.93095850452564     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.26110410559525        7.69703784488467        1.98274357474609     
   1.32356438520904        7.72138951819972        2.05034021670301     
   5.31626850623249        3.77605787222067        1.80370303227568     
   5.02297148612172        7.31781937771837        5.93641884757131     
   1.30746043479083        3.77450650690582        2.05054044219186     
  0.862883023814819        7.29270268932930        5.96652248827426     
   5.15246684677379        3.42400690056245        5.85397780285048     
   1.07566069442323        3.40595898778093        6.08396003293009     
   7.27539277499912        1.64988913931380        3.89342693340615     
   3.11852352037098        1.66911853766245        4.00583354944576     
   7.13917825451367        5.48488592544439        3.91242849436868     
   3.01604884933350        5.62438446543231        4.00081372880288     
   7.17174469169653        1.65579666941963        7.81221220403436     
   3.25703135275199        1.73276253546776       2.777751875437464E-002
   7.13885161873785        5.59362137656796       1.980815874710397E-002
   3.15712578454380        5.63079287680308       2.947062004044605E-002
   7.48953160357351        1.35656653547672        1.99016881943874     
   6.74036939019455        7.36400482567177        4.16444345364989     
   5.46528332024370        1.89238626849396        3.43303063865330     
   2.84123660175740        1.85777455370374        2.05457746359640     
   3.50621417241402        7.68554861562325        3.80247986088245     
   1.05738987856376        1.21557180806954        4.27912282337887     
   6.60334312278340        5.72395678372553        1.98998856408897     
   7.63009620842619        3.76466355941610        3.62669256393637     
   5.04321090261465        5.23932384522911        4.22455541318110     
   3.44041155874848        5.38153409908762        1.99376309040990     
   2.72668152054937        3.56787483037799        4.35910294243332     
   1.04910476251670        5.82729510960830        3.51099943174338     
   6.89081907461537        1.94558406646761        5.73625368290922     
   6.86169234229732        7.50959948159948        7.55386484396801     
   5.21999861778612        1.96609915469453       0.193176439165729     
   3.74564837511849        1.51724672587896        5.83348727376338     
   3.56620838463969        7.58633587748070       0.326570807283909     
   1.08914046978898        1.35158726740345        7.59570750403785     
   7.88796328669285        5.38335590781100        5.76000627945586     
   7.41316227713717        3.69762208211497       0.239853272213319     
   5.23298694549530        5.24159648498716        7.40074460463077     
   2.84166702954977        5.82255784457602        6.02264683156083     
   2.83497654244492        3.68836671323517       2.747000814192156E-002
   1.02138087149867        5.89329387381259       0.313944215998425     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.451168645734     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.428597411802738       0.368057561824100       0.840898534412700     
  6.678707843988703E-002 -0.246185801523766      -0.689535452129425     
 -0.262563423909596      -0.570903457821288       0.920481076326578     
  0.191197410639827       5.333562012403253E-002 -0.576420204701467     
 -0.321841986986128       0.197900202427384      -0.247818064283613     
  8.498080967909079E-002  0.372650111433197       0.137933628692177     
 -0.594018830701050       0.483789246151371      -0.585885309235562     
  0.135761995336298      -9.219631614608523E-002 -0.450422327404209     
 -0.486299188451615      -7.114170654406055E-002 -0.559292132385499     
  0.219604619784914       0.208930681607528      -9.192926293658563E-003
  8.069279679952497E-002   1.97508581772171       3.130243248504620E-002
   1.08340040299670      -0.553912995591751      -0.125665667192754     
  0.153206293052169      -8.340250336745904E-002  0.804913609273608     
 -0.728513994673847      -0.644616952622660      -0.144341721317409     
   1.03526586484217       0.809237117361337      -0.643011782640813     
 -0.229882486890756       0.148303141991932       0.317372683232943     
  0.606076035781845      -0.308924057508912      -0.130076813782650     
  0.507274200579957       0.269861069551584       0.422166734826517     
  -1.45063344763650       0.794090067060129       0.176581937238046     
 -0.142259578233098       0.177033453817620       0.642612183261706     
 -0.106397562315667       -1.24480134204949      -0.457494103729667     
  0.196186576255423       0.166503287925287       3.207900890231567E-002
  0.414034547380522       0.216205899893251       0.310188394631004     
 -0.225411668695113       -1.61433754530211      -8.405212122054857E-002
  0.316972868199867      -0.112193946050342       0.409460685881899     
 -0.256884023129400      -1.199990930639862E-002 -0.343290706423557     
 -2.638644915868003E-002 -5.406615524542279E-003 -0.505786899733775     
  0.780694110460639       0.409145088958520       2.595463316896277E-002
  0.843924377871079      -2.134742915101610E-002  0.724693546810865     
  7.142380618379134E-002 -0.143787577936949      -4.979165291653364E-003
  0.444165945459716       1.389766104625013E-002  3.565007643652901E-002
 -0.917296129586231       0.134344309988322       0.366469325878874     
 -0.542621825901401      -0.354702923623899      -0.660626961548520     
 -6.012676204186828E-002  4.989185322762339E-002 -0.104852714045258     
  -1.53422463461234      -0.485496953554598       0.172240685942323     
  0.422219609155715      -0.459413402817936      -9.250010430367592E-002
  3.179962002339098E-002  0.126467664251010       0.594738263222540     
 -0.255765194294795       0.438094569062424       9.078700755093182E-002
  0.163769591905178      -0.212050880224145      -0.936101524014214     
 -0.151774043931177      -0.196330062704298       0.295086846214281     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.0717783512763        23.5074592175850       -13.2295296092895     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.54315587216435        5.59803722327203       -9.04669132599897     
**************************************************
     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
--------------------------------------------------
  2.738828574772456E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12773012947243       9.384499185087353E-002 -3.287029301432562E-002
  3.444212669446557E-002   7.83416751696727      -1.728350100822269E-002
 -2.754944864323134E-002 -3.011185608638781E-002   7.92209536773648     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.27879576870405        7.69612051790101        1.94960897161506     
   1.31096979768985        7.71933766684825        2.03479876648011     
   5.32313428048358        3.77169406740417        1.80488113674669     
   5.03437621203014        7.30382403262370        5.91492049819153     
   1.31614856621733        3.78280110923520        2.02701993043380     
  0.859838155170226        7.30073337758302        5.94652120826937     
   5.15260565505277        3.42335484035563        5.82929497331204     
   1.08338252970022        3.40598358804970        6.06620545891475     
   7.29826648493965        1.63180040538435        3.88181139549106     
   3.12647377186633        1.65902566024881        3.98620733742985     
   7.14642439465240        5.47430648063889        3.87994574872733     
   3.02345399487271        5.59442229086775        4.01486354308037     
   7.18448099926704        1.66517808305210        7.80565351956401     
   3.29200805198340        1.73044404558393       1.370753844570221E-002
   7.13864823573867        5.59711371772580       2.793195877574028E-005
   3.15493137852482        5.62255095596177       4.212467067828209E-002
   7.50148053055508        1.34009549004144        1.97279803494921     
   6.76401232578640        7.35381466574651        4.12964090009142     
   5.46332479728311        1.95908569145034        3.44242162862433     
   2.84491356737190        1.84557826561574        2.05878639628811     
   3.48915987202499        7.67800547808243        3.81357100223008     
   1.07335030259810        1.22033577274142        4.29186033850892     
   6.63066794489036        5.68978507285674        1.98181522106714     
   7.65574062653753        3.75561566722116        3.62710729418853     
   5.08494834421690        5.22826595436182        4.21330247566455     
   3.43229242723545        5.41232835887900        1.95018241846120     
   2.71548890944068        3.55910443089440        4.34186813403636     
   1.04242654199082        5.83988524395450        3.47595929001733     
   6.90212635895689        1.96707185645727        5.70339444765054     
   6.88725257511450        7.50170716755385        7.55514412941988     
   5.22990968824540        1.90080686474371       0.192182394761426     
   3.73467533324334        1.53664700379543        5.78952073424486     
   3.60765136615104        7.58001479383727       0.294150311367885     
   1.06734202421415        1.33273306959620        7.58706868563350     
   7.89847422934772        5.38724481888930        5.70494564849692     
   7.42255266322148        3.74279237109312       0.171810167997867     
   5.24516094097705        5.23566444457669        7.33654938325132     
   2.87233229507109        5.82603066514216        6.02511618859791     
   2.80526319199580        3.68070386213710       3.519629978319842E-002
   1.01566930548044        5.87985891545867       0.316240509619202     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.397305853781     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.382320209651920       0.303098098840302       0.963910392997086     
  0.237845369540731      -0.420355938027108      -0.727692134103363     
 -0.266487991249707      -0.526490203502944       0.797320964122494     
  0.137805217492129       0.102192205815043      -0.495406369837383     
 -0.501987457098437       0.283113220801410      -7.884798770088614E-002
  0.194340641127273       0.168595607779696       0.226149022146822     
 -0.374689275804662       0.436668044856365      -0.668726554268341     
 -0.108383935409185      -8.888103567099896E-002 -0.401122054666871     
 -0.757357458369242       0.262968860262173      -0.558591233564327     
  0.120260684094776       0.299308993205711      -1.777541863119906E-002
  0.401124786068517        1.90479234955883       0.165113479695004     
  0.814571528812355      -0.223726397602069      -0.353303158288071     
  0.214233300524971      -0.155148374620538       0.540402332152108     
  -1.12598906676694      -0.720237842575163      -8.882446935268312E-002
   1.11789554970250       0.973097422232143      -0.752599161030675     
 -0.207918998589244       0.334524051165680      -0.159053270145251     
  0.388972462637635      -0.106243898828333      -2.935060877781899E-002
  0.335957312336412       0.365259162540067       0.428090687610809     
  -1.27798710312100       0.375582843463041       5.727426540128722E-003
 -0.129838531361310       0.203671651741937       0.356395786270710     
  6.564309976400036E-002  -1.35647298594098      -0.576084507736639     
  0.165061516174906       0.196169589652930      -5.222161986437890E-002
  0.183458511781240       0.373262589357009       0.287720339337767     
 -0.145225312250091       -1.46861018479304      -0.270337138917830     
  0.419083973252885      -0.125272683629168       0.224313229709962     
  4.174405333646895E-002 -0.214069957385861      -0.180673055909852     
  0.162361940835549       0.113717171399726      -0.635069993354292     
  0.506339238775248       0.208417998014574       0.118195004132568     
  0.902244303689111      -0.223485738046055       0.942131527653850     
 -9.826288814999355E-002 -0.253885536556961      -0.116565331265105     
  0.645946491533656       0.439280574548072       0.105592929826288     
 -0.750663809980608       1.226579185470983E-002  0.865049078245094     
 -0.627306893907697      -0.414543663250991      -0.625611548711859     
  7.159744338298761E-002  0.187239569499296      -7.386183965034708E-002
  -1.45486420208570      -0.425866093130938       0.179584426923518     
  0.367025605994324       -1.10276012494636       0.163481458252463     
  1.693908940864200E-002  0.215463631599908       0.857104431873012     
 -0.385908594926915       0.368162879366079       0.400784178147989     
  0.379318281129247      -0.222386291902813      -0.974357169179844     
 -6.775325206365176E-002 -0.120102866875876       0.219709950107593     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.9245513910072        31.2608489192390       -6.24708365751226     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.05084484119405        6.33270470175380       -7.06018325593249     
**************************************************
     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
--------------------------------------------------
  2.738828574772456E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99511957403332       0.125281449396465       0.240547083800219     
  3.560346614295343E-002   8.21145244655803       0.125592668715382     
 -2.716176252133496E-002 -2.968811081062351E-002   7.81061268541534     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.31310825793285       0.158077241536936        2.13793985666728     
   1.47694408992820       3.800269379808117E-002   2.15525696258005     
   5.45326964710755        4.11736808287389        2.15391454374435     
   5.04316501924461        7.86785060375608        6.20489977400840     
   1.24009059741724        4.10457673495899        2.01812696572138     
   1.16651665143730        7.81801175311213        5.96769426781770     
   5.02733121329939        3.88647571534114        6.16790505999435     
  0.934081053341468        3.73249867423299        5.94437829167197     
   7.08205119457342        1.92266518865755        4.23628727537630     
   3.26420015191519        1.91198698190082        4.12906924411171     
   7.01525864403868        6.17400189374264        4.24666891813707     
   3.21272999339214        5.82272915309777        4.11023630241505     
   7.24287176514029        1.96952383719585        8.05216364864809     
   3.10317729973581        1.98477537598139        7.86214695456685     
   7.14860066363377        6.08056008651111        8.10948652067749     
   3.21493897930583        6.04070788385529       0.272989717595430     
   7.55381355931997        1.53474615636935        2.09126344949625     
   6.84627557932392        8.03475996081457        4.57674010857567     
   5.23618267978201        2.13633226714874        3.62378722246274     
   2.72368196207431        2.14479212772665        2.12099661985210     
   3.56319175662377       5.988533772270668E-002   3.76813826405012     
  0.954532014836939        1.68550551162210        4.32992095536446     
   6.75547590984414        6.31576315261987        2.34171065998016     
   7.33892883107598        4.06212050166337        3.90967704888457     
   5.01177953412537        5.62720605475759        4.69451085438806     
   3.64255267349449        5.74108120360528        2.22725329863333     
   2.92763033024487        3.75321541889700        4.52853590568298     
   1.48376423662227        6.33376134732499        3.86365845111534     
   6.86688593535788        2.45946635709876        6.17735980753534     
   6.98614017725045        7.86152881254360        7.90390454687109     
   5.36714175742003        2.37906406799729       0.470614001862178     
   3.69852969410335        1.80005119903282        5.94584869498332     
   3.59572652952098       0.134308518588390       0.354030419477205     
   1.16357733438457        1.57200521485715        7.40586315373730     
   7.75876412305539        6.02869730872273        6.04106047859162     
   7.50771601613732        4.19329923736921       0.545759994289899     
   4.99736216304410        5.67086650647129        7.75986881738817     
   2.94858555468230        6.32310563705982        6.12999159922176     
   2.76394404211511        3.79142385369047        7.58313916870154     
   1.34993560294926        6.35256685803038       0.557743229896104     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.427389048527     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.243159078507879       6.690476810392579E-002 -0.464961837957346     
 -6.419827461382890E-002 -0.206188172552925      -0.727675348013364     
 -0.159819174799395      -6.720604947090177E-002  0.437515419685998     
 -0.437553938684690       8.905897599636092E-002  6.746897631920633E-002
  0.270795412770905      -1.786778602841434E-002  0.508170562547581     
 -0.558135530304669       0.307554672136851       0.484063831684007     
 -0.844667020745226      -0.573920024900285      -8.194415657345100E-002
  0.594336179002661      -3.496418331619116E-002 -0.662843269954461     
  0.528300310935495       0.422541291814087      -0.652424758875837     
 -0.707607897378966       0.711185234332928      -0.971799869179108     
   1.07288470506039       -1.47905268230267      -0.184496477106004     
  0.598448445294821       0.626635889566211        1.20690825419790     
 -0.309499276113387      -0.378997057919829      -0.362633179959340     
  0.612730633960570      -0.988821776165251       0.581655602204293     
  0.769133047448353      -0.382003451830042       0.252725391121918     
 -0.572995617315075       1.490654922118940E-002 -7.922827817096040E-002
 -0.273129377361994       0.250957954065188       0.521942169250896     
 -0.102037041495484       0.653147532600936      -0.232492784274699     
  0.711375818017421       0.467427732744475       0.114864961299410     
 -4.719868620476594E-002  0.503641100024565      -0.121128504407384     
 -0.501458652692181      -0.552843070010349       0.343532422765255     
  0.653146824523959      -0.795305948312691       1.346550127617091E-002
 -8.529465695785841E-002 -2.267925925669221E-002 -0.225346692788927     
  0.328950032527419       0.805100245874867      -0.377546578909222     
  0.973574020721969       0.819365617180037      -0.876591974690684     
 -0.543447550219143      -0.348240322117682      -0.617244981543812     
 -0.268978369831370       0.712484691932496      -0.771200887990202     
  -1.25739219132075       0.111862204567537       -1.13535898914968     
  0.420750912401964      -0.650097424017738      -3.698469629581293E-002
 -0.860083494903093        1.63342246926314      -0.654133068402611     
 -0.205813981266748      -0.276666746519165       0.730829710275754     
  0.269080900049664       -1.28733555636182       0.900982230173685     
 -0.178541425413510      -0.450515977468797       0.163080633610119     
 -0.814228186209491      -0.113334133853940       0.156388346866245     
 -0.992339486697644      -0.986897138475813        1.12580953877501     
  0.224889897804491       0.161146391144572       0.331011794577639     
   1.39153084012038       0.247567287110728       5.430687231415114E-002
  9.895352248644369E-002  0.332923609485283       0.104160174191977     
 -4.599258173061251E-002  0.797515925747441       0.744058198880435     
  3.024778685875073E-002 -0.167557506129153       0.398503124171791     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.1689288178715       -19.9877850458297       -14.7709378571936     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.47999354111979       -10.0405046746034       -21.6873893203226     
**************************************************
     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
--------------------------------------------------
  2.738828574772456E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98045182415690       0.130541142365475       0.241035986486221     
  3.560766656993720E-002   8.21778453464782       0.132408773565201     
 -2.716513861709246E-002 -2.969180092112257E-002   7.81158351256318     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.30812583637794       0.171986447462822        2.13049921971697     
   1.47460177928944       5.054430529645865E-002   2.16752262169456     
   5.44852800787242        4.12777957148664        2.15149473467121     
   5.03050194959296        7.88039570243123        6.21271952908830     
   1.24048645511913        4.11718253258943        2.01505054294627     
   1.16582532029942        7.82965568951244        5.97110457308832     
   5.03075253429385        3.91451670089965        6.15699650651723     
  0.922814057693147        3.72721875736267        5.95572665530878     
   7.06707167267085        1.93666721480182        4.23171271737736     
   3.26112702360297        1.94134818851736        4.15936293189726     
   6.99049162132618        6.19034055700842        4.24197489426720     
   3.21160602171788        5.82323998593503        4.12578259153854     
   7.21880221155958        1.97079698517520        8.05246342861058     
   3.10819858409453        1.97839053312666        7.87969342385274     
   7.19680093578164        6.14437215568395       0.314800779173140     
   3.21402180625765        6.03845609984556       0.271974326593750     
   7.52171155074873        1.53676972115758        2.08049307618810     
   6.85090647933034        8.03448379672856        4.57568316578830     
   5.23254849122080        2.17532062054785        3.65419441352843     
   2.76869323376948        2.18258676058906        2.11010545181488     
   3.53179492754619       5.657345964465370E-002   3.77030525949547     
  0.919175206641299        1.65680697343888        4.35983561124401     
   6.77065382048523        6.30582660401777        2.37143984635784     
   7.34446016658236        4.09500554394568        3.91889947045007     
   4.99826441117247        5.63554772120335        4.68981090922460     
   3.65858054039660        5.71792809640691        2.22417267970171     
   2.91983185089266        3.76470108331005        4.49535013708888     
   1.49708763751348        6.28195995187970        3.89657805894436     
   6.84316116762283        2.48449087357932        6.17560078555699     
   6.94783941823193        7.90878173229241        7.91608846116297     
   5.36869571686610        2.37508765682544       0.510206830782205     
   3.69621674755461        1.75766632892013        5.95658522412965     
   3.61820141700708       0.115320417095139       0.370341162410844     
   1.12451783050678        1.53972964959367        7.44600913506870     
   7.69619673513358        6.01714530455175        6.04457878307725     
   7.45910001055673        4.18648478694183       0.574693663992198     
   5.00989427652879        5.65298829199862        7.74584525912079     
   2.98349095820844        6.33222949885560        6.11776025583889     
   2.75537109865494        3.81448347901152        7.57685701090559     
   1.35388438863375        6.36024972440500       0.527126649975954     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.535322426738     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.198815354086437       9.925041210695482E-002 -0.222721175353360     
  2.583041330897375E-002 -0.191533914672394      -0.678947993825683     
 -0.160644584275449      -0.118584430667236       0.484553347132867     
 -0.272467313979219      -6.337231977155591E-002 -2.678589915290075E-002
  0.306956863802739       2.946980859692590E-002  0.645869983608834     
 -0.569088593199482       1.718121066696933E-002  0.445660818056906     
 -0.919103784739378      -0.712807564515247       3.858632742704988E-002
  0.518616078670742       0.147310703683250      -0.769046875855929     
  0.246144706223341       0.446970528294187      -0.568917546390014     
 -0.571347644574855       0.106530230853785       -1.51061816702969     
   1.25430702099502       -1.78114774645940       0.174698717244012     
  0.901468702233640       0.577333430934362       0.943720105372051     
 -0.423512583743804      -0.352790797499981      -0.309788394188610     
  0.570585528476905      -0.627456742185821       0.449023617307300     
  0.371015664896496      -0.559076047542115       0.195958745201062     
 -0.102624246819747      -8.324201980740530E-002 -0.201902000169450     
 -8.597421778643591E-002  0.172159221761074       0.853638828042933     
 -0.167734827372000       0.933930470813277      -0.212038702205304     
  0.701228195844050       0.226714580963936       8.544844658089930E-002
 -0.352318467742150       0.232023682720883      -8.079535536423960E-002
 -0.460364934194676      -0.249384816979211       0.251428597668963     
   1.05597461214384      -0.685945340322692      -0.121287342105976     
 -0.124685501235879       0.285506604155521      -0.754576019274709     
  0.345690297517779       0.547329484749578      -0.378209419224769     
   1.23057981227800       0.808059089348191      -0.904743119311148     
 -0.825447180523343      -0.128607143265227      -0.595770680519030     
 -0.354496154975917       0.630018247124086      -0.366634126110643     
  -1.78047727025642       0.451663461301535       -1.37116370747753     
  0.493264100611735      -0.738894967762348       4.276513379368033E-002
 -0.689415700290684        1.16979915325116      -0.595135471107287     
 -0.360518869310707      -0.347539099974440       0.448089218635181     
  7.015920632374339E-002 -0.858262517691883        1.17894030548076     
 -0.385717210855941      -0.270819424247094       0.143479582438918     
 -0.295114288322667      -2.143111908385942E-002 -3.085158353980056E-002
 -0.707488647829251      -0.749467939265547        1.28670205607708     
  0.563432621994444       0.441456275816951       0.134312573051985     
   1.10069354059554       0.485108524205774       0.289973991209178     
 -0.188177395895410       0.472931230954454       0.378593765622181     
 -3.474549022141811E-002  0.279599771481778       0.714338372752347     
 -0.139200254592395      -6.571695415274954E-002  0.533048226375752     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.7798199221196       -24.8100942626704       -13.3684001978964     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.99782003061496       -9.82661382345246       -19.3952892590155     
**************************************************
     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
--------------------------------------------------
  2.738828574772456E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09139841136530       0.220897503577185      -0.134502179930701     
  3.526396101401624E-002   8.00488933683014      -3.825415317516903E-002
 -2.727176363455125E-002 -2.980834326054710E-002   7.84224450943586     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54704097208778       0.196783958996977        1.85283523179134     
   1.47065288669960       7.041114803974192E-002   1.82546435967400     
   5.61267068999716        4.24577532541784        1.96352260470022     
   5.08724681026520        7.81390148935644        5.76305820022773     
   1.45194266235602        4.12013622315033        2.02352202044644     
  0.972059366104213        7.74780786500229        5.80179717032017     
   4.99053600566721        3.70404580210168        5.88280980277880     
   1.22037316617178        3.74842439000511        5.89008126007658     
   7.30183512899997        2.20338958804723        3.82112144225554     
   3.22897540065066        1.85130818486860        3.82369312907693     
   7.20615973143336        6.13455216539895        3.94749208571970     
   3.39376340394543        5.98829087386887        3.87348167045575     
   7.44312680303505        2.11975906289624        7.68768665100220     
   3.25052402222032        1.94720987894899       4.961398151861085E-002
   7.42989178457231        5.98675840566366      -0.107451107218564     
   3.27850241382147        5.91832149958007      -7.582997882131594E-002
   7.69440823951092        1.68511925605258        1.89906409450168     
   7.01307608610529        8.05578483633897        4.46969227614309     
   5.38086224983512        2.24559763478781        3.53968114022982     
   2.88965112223865        2.26079020471663        1.91573941574423     
   3.78305691700570        7.94521800235113        3.54137509892782     
   1.17658263801828        1.59493784271610        4.20018888084230     
   6.97238262915898        6.36548204742862        1.91385251741674     
   7.60997015444790        4.25647965610369        3.50560122904836     
   5.07827742081111        5.53778712408328        4.06203810274915     
   3.56033507061907        5.50375487220631        1.96291836673685     
   3.02149736963071        3.89919395602309        4.33810777052525     
   1.47546242489882        6.48329829510410        3.45809655075391     
   7.13636493735017        2.48018927751224        5.81522235632730     
   7.13143112881524        8.05551944624155        7.44045362034053     
   5.59566738214486        2.50987928035270       0.173570525262256     
   3.56172634075517        1.61231151114591        5.84961470500470     
   3.61048779205021       0.131572696943039       0.316529709434367     
   1.18953615882030        1.61334044541860        7.56325238026248     
   7.94584468876228        5.87695199047183        5.67085961248908     
   7.82410149790116        4.12176032355263       0.141678296221327     
   5.23703860557995        5.59935695991981        7.60213360427214     
   3.13112054654409        6.29176976103023        5.79337286923914     
   2.84263487639143        3.74654164100051        7.52275489182060     
   1.33413495355850        6.32445091548063       0.184309137359737     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.455710652845     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.212578820956207E-002  0.796199877237609      -0.310626433845303     
 -0.105075970598296      -0.138177030757081       0.669989233487645     
 -0.458527967561821      -0.502025360307393      -0.820106668701200     
  0.183829541059315       0.206873096372102        1.03395606731142     
 -6.675012548517281E-002  0.474054967291025       6.700552026450853E-002
  0.873343017584045       0.686370158487686       0.187278232955625     
  0.302665305665816       0.249170577221771       4.323169474425869E-002
 -0.713278138005906      -0.837279539547938      -0.359836087211142     
  0.972228500321743       -1.20745952486746       0.182094184580952     
  0.397258174402092       0.618451244475622       0.928044029894453     
   1.07307169304153      -0.190829602130825       -1.04736142107021     
  -3.38316614605614       0.176430567400544      -0.925476953865534     
  -1.08250365071537      -0.477008137748252       0.659658333712230     
  0.242210636573356       0.229090278553637      -0.996123306394692     
 -0.475211378746650        1.54419029028839      -0.356520172149746     
  0.567196950749874       0.214034530971108       0.433362314981187     
 -0.894606400289097       0.510926321435937      -0.324934640180563     
 -0.414135767749776      -0.996957611842784       -1.52961876671970     
  0.224399624046219       0.431469221875240      -5.023984111769810E-002
  0.210422171346972      -0.295491134859706       0.318658943865953     
  7.411311660016771E-002  0.297890361931459      -0.201786292092615     
 -0.303403873254863       0.503214947807249       7.916540721910262E-002
 -2.725760943883417E-002 -7.152723675843999E-002  0.791352700332645     
  0.140325039312490       8.892517972031762E-002 -8.729942045198248E-002
   3.22399917330847       8.580186189573090E-003   1.12652968311682     
 -0.382252870480988       8.807952178277383E-002 -0.409331874006541     
 -0.395606269153616      -0.259703201541117      -0.737267075559644     
  0.174566314160750       -1.09609502055767       0.662792625140148     
 -0.102405818317270       0.407789990130281      -0.355127246414725     
 -0.513763884407253      -0.210536185727176       6.537039247423126E-002
 -0.729384660969785      -0.420435706880697       0.266956866813343     
  0.321811094498087       0.406364390411001       0.308379311021081     
  0.467888526397121      -0.660678482819294       0.257742452232848     
 -5.075367548349991E-002 -0.397714546478347      -0.333792272767194     
 -0.861085111123096      -0.355189162425328       0.291026372739834     
  0.151961588254160      -6.658957894806510E-002  0.551232497986823     
  6.254881940726094E-002  0.128042071236114      -0.635924015113018     
 -0.241738402701391       5.440237178195913E-002  0.221650751613221     
  0.797073475863150       0.873192574536730       0.203557237225830     
  0.685601449609611      -0.831120198697605       0.121455650552763     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.95524468953139        2.22984401096693       -9.25710536879567     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.825336093324022       0.365135872303959        15.2495857138895     
**************************************************
     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
--------------------------------------------------
  2.776904122699078E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99790516905429       9.719476289472832E-002  5.458199605426783E-002
  3.560588361309100E-002   8.01447905246761      -0.124890207190050     
 -2.707795713391318E-002 -2.959651058353053E-002   7.78651368153782     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.29230149971451       0.101470198670248        2.05498229328743     
   1.43337344221781       4.943126056279015E-002   2.01336376568057     
   5.39213662594933        3.93646257609168        1.95169194271594     
   5.28257800489896        7.74267545901047        5.83763417415590     
   1.43324519320916        4.06694908034787        1.89504443985831     
   1.28801562288350        7.83680339488588        5.83056757890118     
   5.16402652584571        3.91481029170525        5.86862027897875     
   1.07757778789729        3.73464130210851        5.86311262477301     
   7.15360493500496        1.94327415327412        3.99987497546053     
   3.26317908233412        2.00634441914174        4.03528476050100     
   7.25544737678034        6.03429580574566        3.93390272091799     
   3.23772973750890        5.91557375024260        3.84890100457715     
   7.23057921952514        1.93738039680859       7.438936804942552E-002
   3.30902122578367        2.07925731597737       2.649877702257013E-002
   7.27403550915146        5.95476392021781        7.74419730206223     
   3.17499333165088        5.97807185836092        7.68139385120970     
   7.67196275297381        1.57823372075450        2.21613927585568     
   6.95579394849484        7.89894394749816        4.14907246836874     
   5.34128374495805        2.09702510118911        3.42393725908687     
   3.06377954950473        2.34174248942482        1.94780456753454     
   3.61518279925643        8.03779250337187        3.47447659929498     
   1.31658695519362        1.56361428780724        4.27974288950664     
   6.86063959300098        6.03660874933191        1.95812554084497     
   7.35478893094987        4.21335092118034        3.58581230963395     
   5.13866206645030        5.92017022430776        4.39434224620698     
   3.59478150575650        5.56473608731508        1.90552276332308     
   3.08750084246049        3.90881253250858        4.48991530575886     
   1.33345047712705        6.16470216319318        3.56173655462459     
   7.01273585903186        2.46474834172868        5.75664919831104     
   7.09169329628130        7.90981907344287        7.53297713780488     
   5.37482866835755        2.14560163737377       0.210293120893399     
   3.70744360822958        1.64663103720668        5.93240540500062     
   3.31701788332818       0.151523128583387       0.564933544849067     
   1.10121778441319        1.74502592050576        7.41474958251234     
   7.53649472878662        5.79340405313786        5.90104562898406     
   7.70376466111491        4.12816429538288       0.177280162362129     
   5.10912648549167        5.79390195203561        7.43923860418315     
   2.93631287418687        6.56162940780981        5.78305403638120     
   2.96805438114790        3.98445731374788        7.35515205587726     
   1.35514219178547        6.16225152857184       0.283235760180536     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.192971563803     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.405984389826750      -0.882706808800275      -0.271900736103480     
  0.395089150169038      -0.242383958819178       0.651234885374016     
  0.405559878300398        1.34399481308369      -9.076413344177733E-002
 -0.624324910178160       0.565063028869580       0.124596782171302     
 -0.811952822759840       0.672378862728154       7.731307336406176E-003
  -2.31414072106976        1.36625627198045      -0.406123479805373     
 -0.446441595528205       0.344603893886850       6.663215999952700E-003
 -0.118639077323668      -7.724205286072604E-002 -0.330052115950494     
   2.05586399517573      -0.295381632402134      -0.938674517406398     
  0.318043802003023       -1.18488254235696      -0.510698272855119     
 -0.238915521737762      -5.558842740560990E-002 -0.906139890578034     
  0.505082843352148        1.03866884603540       0.527042782400579     
   1.32933331897512       0.271873960617381      -0.469280899305818     
 -0.528437585067098      -0.883630302843692      -0.294526920845647     
 -0.285884525360090       0.541656140770763        1.64185511161172     
  0.977551826602152       3.093734296466517E-002  0.951394060298959     
 -0.845644908248039       0.852564888489242       -1.29251682798946     
  0.274074332126241       0.362624081465149       0.166064865933977     
 -0.422231450142423       0.772474536451231       0.737109737989741     
 -0.424739487227764       0.811907611609702      -0.114613516459045     
 -0.759184678062937       0.594244157293294       0.231659167209964     
 -0.890168356084476       0.698226563040721      -1.586622474943570E-002
 -0.284342590116698        1.03304759027769      -0.777666479601895     
  0.514834451694980       -1.74678244105482       0.275740295241121     
 -0.148460956073761       -1.32181616797289      -0.708545280153901     
 -0.351801642295008      -0.387368991029741       0.451429450561375     
  0.114099415420954      -0.272309818863963       -1.13653161427624     
  0.302346740776694      -0.274115284439393      -0.321623526486136     
 -0.504087620757496      -0.269310779135219        1.02175821177924     
 -0.167057316997920       3.505037882482278E-002  2.669759183602046E-002
 -8.196874060288420E-002  0.554336580892546       0.888093893330057     
 -3.645847946895445E-002  6.452318093793324E-002  0.473120423842504     
  0.536249471627984      -0.327592062556439      -0.879875139337783     
  0.468614484391505       1.312855734084122E-002  0.624127023788754     
  0.285211223123299      -0.176502925740091      -0.648531611372298     
 -0.775572717024736      -0.967201332179236       0.627905367373185     
  5.942523714839742E-002 -0.146953748117224      -0.191643913325800     
   1.72887510022895       -1.58964604836622       0.150911206122004     
  0.317474156418946       -1.01221990447803       0.638993514678976     
  7.613493687465542E-002  0.135762794970284       7.057933833139299E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.6586141633366        10.1403397006999        25.2609742653052     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.2937482052533        9.64946774827442       -3.28740937574170     
**************************************************
     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
--------------------------------------------------
  2.776904122699078E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98859164212445       8.692501542241401E-002  6.438762264762729E-002
  3.560795835288602E-002   8.02589511837083      -0.111012841084615     
 -2.710287550361438E-002 -2.962374664084351E-002   7.79367918614534     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.27430779986178       8.683176842404963E-002   2.06960183228198     
   1.43234447993189       4.918435093592024E-002   2.01154993238842     
   5.38799167909001        3.93823832209533        1.96664161186088     
   5.28665083937359        7.76281030492695        5.85576410563536     
   1.42858044027194        4.07045578039709        1.91219040911743     
   1.28570987225987        7.83852834651537        5.87035869759882     
   5.15354596454536        3.90692772724496        5.88346821957702     
   1.08882339558901        3.73370752435642        5.88167996206013     
   7.13491132293703        1.93409383234991        4.01067483774942     
   3.27201045794275        1.99869752263630        4.05722763774438     
   7.25854324305762        6.00040387409290        3.95139141329100     
   3.21568930207537        5.93193915037657        3.87688484573447     
   7.23484710299810        1.93419500199997       7.941404950093567E-002
   3.32538244791743        2.07070722803744       3.299207449058228E-002
   7.28373305738050        5.98649687137544      -1.142738549330927E-002
   3.17554049435667        5.98493138856663        7.68469511874658     
   7.67092524233342        1.58916085483360        2.22970421924582     
   6.96861934966757        7.96418126221502        4.17919458420444     
   5.32275028614861        2.10441745885359        3.43852923323935     
   3.03090655674594        2.36557173973861        1.98008929975350     
   3.53341794927233       3.182506426285716E-002   3.63830111099549     
   1.32310089333440        1.58728371983260        4.29015989580666     
   6.84748355632970        6.04627183593179        1.96455274517947     
   7.31711492148681        4.17127028153300        3.60753047579752     
   5.13803566206554        5.93042711658964        4.38539105555194     
   3.59938849690743        5.51704538814562        1.93442266040888     
   3.09131882553606        3.94948374227508        4.50424417925196     
   1.32001776702514        6.23054382297171        3.58484193569653     
   7.01625831461053        2.48490854821487        5.77043814925557     
   7.07637781264851        7.89907526295117        7.54990030229536     
   5.34127549145088        2.13831424048400       0.217977532547578     
   3.72708925647738        1.61906297616387        5.94851714527630     
   3.31577333023815       0.151673959490099       0.546321542373812     
   1.08766283521378        1.74799809857191        7.42449657996110     
   7.50075262236041        5.79924794658621        5.93714525936015     
   7.71969585293594        4.14989146503196       0.244606839098516     
   5.12743897685175        5.81603161117692        7.50542114983423     
   2.93896220167371        6.61188246083101        5.79454306663639     
   2.96966289135199        4.00644073466075        7.35260934095171     
   1.38813180771445        6.16724561262588       0.315073497147967     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.094898626834     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.422215038512214      -0.880169187138729      -0.206943393088586     
  0.269677600632472      -8.327287701287646E-002  0.787984071796841     
  0.317381615323025        1.32919482210628      -0.181271884272559     
 -0.509566609152539       0.279496891065303       0.150527030635258     
 -0.668558521919830       0.623009580063478       2.501902534602381E-002
  -2.65582125486432        1.68958782427295      -0.636269716860475     
 -0.398346649239812       0.613987867625720       2.393387024328215E-002
 -0.223195492669820      -3.896584009548047E-002 -0.304413164236139     
   2.24406946244326      -0.114933632413296      -0.804424982636175     
 -2.150712037716415E-002 -0.934453559612496      -0.617173767558840     
 -0.490577076223836       0.820923749605126      -0.733278369258880     
  0.838184511913634        1.01047377328025       0.356812305746392     
  0.689602562078338       0.239067394490566      -0.285406317680330     
 -0.797658100468254      -0.661419257981814      -0.136434637571527     
 -0.217753803227720       0.525380402657080        1.56483595776057     
   1.32494864196583      -4.830979309621551E-002   1.19941075646015     
 -0.908067706917838       0.768096670436406       -1.28866519267509     
  0.196423952172551      -0.435686345156624       8.738273486524148E-002
 -0.532773079780248       0.562299730650623       0.745271743946902     
 -0.223028892292664       0.470619612057807      -0.550885364891258     
 -0.384413624422763       0.435657772614068      -0.182903647924117     
 -0.771949961880724       0.729118662567737       0.110704820274554     
 -0.184536396337833        1.02849381949915      -0.438492254186310     
  0.592130498370344       -1.46421515042260       0.262838873866164     
 -0.212806547281528       -1.16512330822759      -0.552789920763307     
 -0.531431043496382      -1.858739317262270E-002  0.495438058361735     
  6.235462107478417E-002 -0.578364138666310      -0.986598623324052     
  0.267438329837466      -0.566181015869377      -0.284233586037439     
 -0.594491038925300      -0.358759290735735        1.00170764604394     
 -7.628149569811982E-002  0.320692533964840       0.175522582163090     
  0.506076863802315       0.567286954263838       0.904118255261240     
 -0.176480008747770       0.374730760165546       0.518168683537993     
  0.527882903687001      -0.368078063173204      -0.612105924213132     
  0.799040361338639       4.407275637290754E-002  0.580560612397478     
  0.452270622873850      -0.354548542144195      -0.768955320025877     
 -0.820531414458647       -1.19711707179759       0.287105018739367     
 -0.217700511174403      -0.270188546278082      -0.506773200283894     
   2.06789436450415       -1.94000568965655       0.199003138580164     
  0.402386072332874       -1.20375327911346       0.633791466334312     
 -0.369273987455312       0.246642666223558      -4.120133558625760E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.0345798930963        3.37125091519600        22.0521151886097     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.7017763695004        7.27895898719976       -2.18781399649401     
**************************************************
     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
--------------------------------------------------
  2.776904122699078E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98026084473645       7.585370709432064E-002  7.261706223219369E-002
  3.561390702682437E-002   8.03780754098567      -9.762539361349409E-002
 -2.713495559115107E-002 -2.965881053601388E-002   7.80290410807269     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.25825334070613       7.109316598764703E-002   2.08245426127786     
   1.43083167990112       4.884803310827020E-002   2.01223127009038     
   5.38370004801260        3.94297880171018        1.97983461131993     
   5.28978432369006        7.78283681956248        5.87436982521387     
   1.42324565559610        4.07548704823724        1.92921025992679     
   1.27931741608431        7.84357831803568        5.90907744065590     
   5.14261498541212        3.90072041284076        5.89926269371503     
   1.10034956380443        3.73342071683380        5.90164248064853     
   7.12501677829922        1.92402345021623        4.01656096103374     
   3.28072399560680        1.98756536383073        4.07769818517923     
   7.25832810830674        5.96878495083282        3.96515664250017     
   3.19858208624026        5.95165860158172        3.90660413819089     
   7.24391702210592        1.93205396275160       8.071759870242370E-002
   3.34065209544859        2.06124117792486       3.741460345187144E-002
   7.26569722644170        5.98943433553456       2.596043598342196E-002
   3.18130132020724        5.99157942548083        7.69441291571820     
   7.65924322338415        1.60562811863074        2.21923895713998     
   6.98426233458863        8.02148008509582        4.21343104211891     
   5.29174543773944        2.11544476238712        3.46338591195479     
   2.99725075799344        2.39378070454026        2.00989625853024     
   3.48433267248885       4.036247919591365E-002   3.67636420203106     
   1.31901447083813        1.62465410536485        4.30395614494530     
   6.83357931664588        6.07153363258936        1.96232774960153     
   7.29107510600364        4.10754607959559        3.63200626663103     
   5.13481954335433        5.92572421289975        4.36891854601943     
   3.59813382032947        5.47242213755096        1.96978569959422     
   3.09564739851933        3.98584047975581        4.50309769972219     
   1.30895438326344        6.28944543061170        3.60229282784033     
   7.00984502388624        2.50024585430383        5.79716573807633     
   7.06353966984262        7.89090909121860        7.56999124609077     
   5.31235889512649        2.13680122609063       0.236216162113627     
   3.74152948271077        1.59635079815270        5.96381747403825     
   3.32268878849577       0.143140298443295       0.513958945836698     
   1.08622206024303        1.75187605108800        7.44291281157679     
   7.47707264369668        5.80526545306611        5.95969331795898     
   7.72359382361865        4.15067570835783       0.316000284449173     
   5.14063077836673        5.83463804587221        7.56398237940125     
   2.96618016930281        6.63496249020998        5.80579900769826     
   2.97543564169131        4.01018051807605        7.36119604133393     
   1.41418733618898        6.17786386275377       0.347629983103488     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.182479964053     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.412817029978531      -0.784758551721108      -0.169477748971213     
  0.170812362590089       9.804261014263116E-002  0.822094955708428     
  0.258017028677044        1.21549735847841      -0.159436311895484     
 -0.431381103449564      -4.294356073376256E-002  0.158469273352535     
 -0.528620707623225       0.568904433392706       0.135260082294542     
  -2.43878612961849        1.59101860241302      -0.816646846821822     
 -0.373305241557382       0.797266384001715      -4.677660455417650E-002
 -0.288093243804100       1.160079141854999E-002 -0.320919234645733     
   2.19628451244204       0.295463363450500      -0.611080249915989     
 -0.358659737536821      -0.587630256267627      -0.729677703363563     
 -0.587399157426521        1.04048255201905      -0.576413974129369     
   1.07731022412226       0.865111714344491       0.157827123490347     
  5.534021438305757E-002  0.269509866521198      -6.157246982527037E-002
  -1.09480631133223      -0.487010319323171       1.938617987694658E-002
 -7.537363983417619E-002  0.356350262248107        1.15787330591287     
   1.52245372292494      -0.162842307193779        1.34214838384759     
 -0.900018100063583       0.555614324782888       -1.03579227306333     
  7.585918426235569E-002 -0.712905833800195       4.104303089887081E-003
 -0.400980423233531       0.277451879123296       0.724594489451243     
  6.160733128461819E-003  1.013010475215132E-002 -0.806150505433123     
 -3.255503713227314E-002  0.201973599298332      -0.571641764341211     
 -0.639128155666950       0.647615569861219       0.214531564653881     
 -9.341431196186577E-002  0.929191111321667      -5.988597239809644E-002
  0.612388011329028       -1.00548891836151       0.187795837155500     
 -0.159473319485041      -0.871248748155303      -0.390782318971539     
 -0.656201443061593       0.369844244007706       0.451044381179408     
 -4.074497712265287E-002 -0.811354884726930      -0.711860407110487     
  0.251992587808244      -0.742169024131232      -0.206779940302359     
 -0.558388714349557      -0.557264163467719       0.793528193102713     
  8.154946718406516E-003  0.521308291008754       0.246919092122821     
   1.03542091417217       0.522505592164709       0.863924077827491     
 -0.297679409826988       0.614631836577283       0.450083688951878     
  0.468947035850881      -0.352533532414026      -0.266691259997116     
   1.04141099011370      -2.070398337219967E-002  0.439402049214905     
  0.551524778952751      -0.470267035285682      -0.492514510144223     
 -0.906028929974008       -1.08871513836636      -0.105838924511844     
 -0.395246354374623      -0.354241035849625      -0.716455146230183     
   1.75635152019026       -1.82830880577340       0.267087228542150     
  0.445572794531197       -1.18265615287756       0.587380112872137     
 -0.692720718569055       0.318722917890079      -0.169032621012958     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.6938863451045       -4.08789741675659        14.6182184057865     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.0600259060041        5.46144983612945       -1.23163968777869     
**************************************************
     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
--------------------------------------------------
  2.776904122699078E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89231872410016      -5.939533675349468E-002  0.132913237553363     
  3.535481888141474E-002   8.18813170500465       0.167864781774967     
 -2.743734909763773E-002 -2.998933002727482E-002   7.88986012046687     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.23350952037670        8.14019130552989        2.34348892576328     
   1.32570307682731       9.776383324240604E-003   2.13315136537738     
   5.31274453241878        4.12344967418978        2.18987091064488     
   5.28560695026050        8.03870573555625        6.19944605089183     
   1.37325967082497        4.24458867374936        2.23679317711913     
   1.08424427125920        7.93454069674154        6.27256961821789     
   4.99282936667379        3.93513169177325        6.06300508360373     
   1.21376828635308        3.74637950368393        6.15180301244843     
   7.23401592634354        1.90386075606924        4.16727216070300     
   3.19687558914503        1.95576625346962        3.99857467011115     
   7.36286930304928        6.04511856660350        4.31582280857020     
   3.27345812733223        6.02837041046313        4.23450686897663     
   7.11117967377656        1.98472930609223       0.424082450942303     
   3.26099342428323        1.86837428569290       0.201418359168803     
   7.29027342058357        6.05194401514783       0.263271160468208     
   3.29398030297926        6.07553865863251       0.244815553954346     
   7.43887888631739        1.40026622263628        2.24649077911533     
   7.18136400364465        7.76480709201862        4.77111056767580     
   5.32610619415161        2.15742845336356        3.79795417193099     
   2.71235609909944        2.10743823523955        2.00689146686446     
   3.40278601057735       1.805087018031964E-002   3.85672335097136     
   1.18023361973650        1.58255568917438        4.33863606498647     
   6.99129906596292        6.35806353993113        2.30637155182019     
   7.38974987279912        3.95883669256716        3.79123107643090     
   5.18112689482641        5.71965415910373        4.50496111945242     
   3.72165210809397        5.90324350378754        2.26873485212561     
   3.05709521374932        3.93883130514006        4.36468632113064     
   1.47229660113032        6.06427193678191        3.74963376212379     
   6.90415913166695        2.42602858918161        6.20678705697058     
   6.92823729132785        7.83841332575783        7.81002209797288     
   5.22478011039299        2.03653465741030       0.709116696619623     
   3.62674540364084        1.70205753093253        6.25922724884630     
   3.57530552117953        8.09087527983182       0.587506695180471     
   1.21131880676869        1.68991067342329        7.68698968508747     
   7.61091706296764        5.53877056794113        6.08441092607400     
   7.50177221630991        4.08955532267509       0.741394453955687     
   5.31140046143349        5.73845080118234        7.89713208310781     
   2.97530764317237        6.29464096169601        6.20887424418385     
   2.99377230874078        3.93240118913362        7.97388105234106     
   1.31622467538191        6.37202115926670       0.441951494016491     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.290851518163     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.427562519256540      -0.366968695741134      -0.264053147633866     
  0.486596964576476      -0.417171268611324      -0.282420932253773     
  0.914938309601671       0.383555451209412       0.282970506036201     
  -1.69638761345195      -0.333435712174938       0.441398863518395     
  2.405826062651582E-002 -0.438204684080645      -0.893415947175937     
   1.38938231929427       0.466684295180245       6.627959982286510E-002
  0.688430927125842      -0.118687652855835       0.425684984316404     
 -0.305043861815044      -0.163122423750868       0.280566592385675     
 -0.811975343431740       0.808745287718502       6.498659091011180E-002
  0.455927039386766      -0.171381400781777       0.739724336474365     
  -1.23269656294508       -3.33268614274106       -2.02689783233283     
   1.04507893937917       0.116492986726309      -0.110338113439306     
   1.28930936158369       0.146880766216390       -1.47364696361692     
 -0.455231716634247       0.670737332226879       0.199333576598717     
 -0.901677477199602       -1.75285548481440       0.946247259180112     
  0.479197269808989      -0.163346354805664       0.162599457369200     
 -0.275804828884782      -0.201434723823320       0.294731759935230     
 -0.448319297056316        2.47607267027060       0.127281429875664     
 -0.585228657853204      -0.436683169748767       0.323064797377819     
  0.236241967741677      -4.515939184039572E-002  0.715120058135911     
  0.244717266024319      -0.421490445380239      -0.197697524393916     
  0.308152914283666       0.399537082979416       0.504030360755035     
 -0.148839470562427       0.473067036133786       0.826712290182716     
  0.233335526656716       0.668610888291511       0.176457013417191     
 -0.110013063284472       0.526141642435692       0.299975791440535     
 -0.465980587935307      -0.214711304061908      -0.281849080325910     
 -0.160391589603253      -0.767150267054753       0.121247463649576     
 -0.596543835021340        1.16808893461130       0.189715615687789     
 -6.670683595656544E-002 -0.679817733386543      -0.136745924211350     
  0.434142411141987        1.11574816090539      -0.127983591985218     
 -0.328556043031674       0.388371850127080      -1.092503762226406E-002
  0.313290850646399       0.290169819995774      -0.820935528364676     
 -0.197031899568882       0.388316589868228       2.480337951928609E-002
 -0.315251529500112      -0.348719042655149      -0.200894427266357     
  0.339552962137640       6.431323062570123E-002   1.23550038283150     
 -0.242814896666896      -5.962382208958688E-003 -0.426136918180339     
 -0.788899897174786      -0.392250820240791      -0.463093801863529     
  0.147194553738807       9.655354868176079E-002 -0.563108298658233     
  0.256458356378191      -0.109280571087576      -0.601729718346347     
  0.401282020126802       0.241987021991122       0.427634999069896     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.53029515016403       -41.9388601751607       -19.2772172194691     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.35956404010113       -12.9141658757408       -7.21271899835414     
**************************************************
     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
--------------------------------------------------
  2.776904122699078E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89205880118884      -5.870081637784957E-002  0.128775055901148     
  3.533203963933823E-002   8.18920890681478       0.175812746860111     
 -2.743395629541848E-002 -2.998562165644007E-002   7.88888448922622     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.21044475756931      -3.702222789746813E-002   2.16959055602478     
   1.31893243300005      -5.539768724882001E-003   2.13699111630914     
   5.31563336186736        4.13416220308209        2.18970433490949     
   5.27040705558232        8.05096359464602        6.20475795599203     
   1.37224822884723        4.25062145838847        2.23467802599914     
   1.08910361705978        7.93093179673963        6.27059590127605     
   4.99091468358844        3.93757644838858        6.06406836704877     
   1.21406439768885        3.74730078361457        6.15911967055938     
   7.21654017193263        1.91109759679369        4.18185673421915     
   3.20688528033869        1.93752425829815        3.99819452345692     
   7.37150239878633        6.04331792968327        4.30941215352305     
   3.27240624172754        6.03006732658825        4.24772537824685     
   7.10922827103768        1.98247791521499       0.424075192880746     
   3.23198583691295        1.86462309565013       0.206621177589421     
   7.29404800444283        6.02360767349367       0.255897236811204     
   3.28174398607257        6.08588848348935       0.223893502529704     
   7.39658945621457        1.42018474924734        2.26473249703677     
   7.17493739252401        7.74804336477845        4.78577289948212     
   5.31873205680485        2.17006402911341        3.78329925092647     
   2.71126059220624        2.13384491844264        2.00334602258407     
   3.43417308908086       1.754087741934024E-002   3.89402777108807     
   1.16475201621271        1.56139048552716        4.33835782473760     
   6.98002741877480        6.37193232031931        2.31923518622892     
   7.36145704022372        3.95656331321727        3.84901264203063     
   5.15702050328772        5.75996340847163        4.53770611942789     
   3.77715604901598        5.89961400097680        2.31758430162421     
   3.08915931066235        3.91722769769252        4.34672462976753     
   1.53199503913411        6.12491254244448        3.74467361088177     
   6.90118760221623        2.44427609083647        6.18254595998471     
   6.91245051146160        7.84839199490381        7.83030464591766     
   5.27042300324520        2.03052608572017       0.716756966060605     
   3.63476734785559        1.72259667113800        6.24397885437790     
   3.53753804360448        8.08262756615060       0.595299960088510     
   1.19723351834759        1.69713090211337        7.67922799001196     
   7.61677833518471        5.54421922620547        6.10327046356317     
   7.54559180618652        4.07779984113708       0.734219942639272     
   5.27786328122742        5.74122996328665        7.90821470579514     
   2.94134972464286        6.29196165807450        6.21387902426513     
   2.96051451443887        3.94642577094101        7.95192882268460     
   1.34180173001463        6.38409284656742       0.473392916352901     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.286239878944     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.348883198747925      -0.507303965033431      -0.211823519150341     
  0.325191568815095      -0.113276806815541      -0.294662826511690     
  0.825852866653630       0.309823672374326       0.448282529110648     
  -1.49931045601564      -0.452393327423391       0.368881288611258     
  0.136227570335595      -0.386890099817940      -0.575594969671032     
   1.14900088956734       0.493386306418911       0.130219873084602     
  0.656417136425566      -3.534341106942188E-002  0.265066714940749     
 -0.285338867420155      -0.203683648069059       0.162374586263556     
 -0.704806168733441       0.725012692083964      -5.151567397033247E-002
  0.387093247709814       6.494393174655119E-002  0.796196939109449     
  -1.32505605598971       -3.36309047370830       -1.61220216637492     
   1.84060768829997       0.110144767752967       4.132485020490309E-003
   1.63228790509194       1.151239596042246E-002  -1.46260947030574     
 -0.104220983008044       0.749454476778596      -0.143825372594055     
 -0.943852615445358      -0.994181764656364       0.866495414289629     
  0.642677440731179      -0.328716047316959       0.649441180608819     
  0.174914385131572      -0.383445117812766       0.187634145710363     
 -0.455132907508648        2.69265150538631       0.125471862702121     
 -0.591941075377220      -0.507649032974067       0.423700393013348     
  0.188233333709014      -0.206310587661018       0.883426968064558     
  0.146314961027234      -0.278744082329430      -0.350884829608797     
  0.398757914583796       0.429105983816901       0.449768458603884     
  7.077035869384311E-002  0.257865684991966       0.629939340974225     
  0.592883477272480       0.983734221072935      -0.248249829511123     
  2.275507562596589E-002  0.341865333405768       0.495089959011988     
 -0.723516264245267      -0.112811023782516      -0.576964875286295     
 -0.405186185160369      -0.611766499918717       0.137035770335235     
  -1.59323649821369       0.790767201954160      -0.111756772652455     
 -8.615794195422158E-002 -0.815979055949405       4.628940869932888E-002
  0.569411807162730       0.695808351185588      -0.107888271594524     
 -0.962378475579432       0.471451669874641      -0.126362683966745     
  0.203102447187408       0.223150551032888      -0.541390655422624     
 -4.826401703702632E-002  0.475713166896455       8.359174963452808E-002
 -0.514961449098440      -0.393784889664788      -0.158410091044861     
  0.399532567357753       6.399465675670195E-002   1.15780602855467     
 -0.444854760890332       0.128390660963702      -0.431260696143071     
 -0.673892284748074      -0.466684015198359      -0.501689380761131     
  0.136546741290621       7.710994404502275E-002 -0.831284098571512     
  0.324986161269572      -5.686186671022402E-002 -0.417824244576526     
  0.178679034759568       0.133384512437375       0.445376326613187     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.81854134573543       -43.1767055781725       -21.1514249716275     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.83311941847621       -14.4379812360731       -3.57990569100666     
**************************************************
     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
--------------------------------------------------
  2.830419301144812E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91547307010593      -4.581478246658909E-002  0.109779889187864     
  3.519594593550031E-002   8.17180631711580       0.193067931604407     
 -2.730128540199190E-002 -2.984061088323262E-002   7.85073376310148     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.31490371159480       1.677406201265263E-002   2.12212669691606     
   1.32486184723410        8.09792495104440        2.33269226177599     
   5.37311322438041        4.17233778586680        2.17829507666947     
   5.15443955709815        8.10133539789718        6.20084536304411     
   1.39778421161048        4.26708236260398        2.18683456869654     
   1.15632993228751        7.90571690969777        6.20574512798903     
   5.02971407713752        3.93115356452986        6.04346158788007     
   1.20646872126417        3.72365679684641        6.15397366427802     
   7.11387865444185        1.98181943649950        4.24942708588337     
   3.28419489264556        1.86478236894457        4.04786066217329     
   7.32048068878268        5.89279747589584        4.23344252688766     
   3.38864082203134        6.07205534653860        4.25452108019359     
   7.21276904991067        1.94453956695272       0.281105799988528     
   3.09057840716639        1.91166196736464       0.190654879677950     
   7.23354895300855        5.87783169090371       0.259924874417417     
   3.24151489999949        6.06917243966630        8.00199500717328     
   7.32829522163128        1.47155849911828        2.37196191841449     
   7.03480027796516        8.00305219726838        4.78231010085417     
   5.21641054303744        2.18949341965750        3.84187910082328     
   2.76819497613200        2.18824305224768        2.15507576189348     
   3.65975811575268      -2.788932438571975E-003   3.94328003127812     
   1.23217764365562        1.59755232756646        4.43986600160341     
   6.94566787319924        6.36209164625745        2.43293423926381     
   7.43636853553609        4.14221326951539        3.95867548832193     
   5.16699490022236        6.01086273629951        4.90764859675970     
   3.80539196769786        5.82092923924489        2.43249032357213     
   3.06060088244061        3.78542616569536        4.27711865699925     
   1.43551355220124        6.44957848822025        3.74334764868184     
   6.87216116152016        2.32833087603222        6.07993575086390     
   6.95966544898966        7.94107810865636        7.92114915183191     
   5.26105700744015        2.19716210567524       0.682324240532770     
   3.65284323384638        1.86904851950283        6.09290639437401     
   3.36268075480908        8.08682868581149       0.608542249029147     
   1.02726610426228        1.64019527492825        7.60277249101542     
   7.76719392973464        5.62857220069795        6.26745490503240     
   7.59239134486231        3.99496037631443       0.606063376883688     
   5.06182154927744        5.61938274744961        7.78082758469422     
   2.78544210766863        6.23831774392402        5.99378528140445     
   2.89249813043610        4.04535482480631        7.76613941667583     
   1.42509685282927        6.32763795231327       0.758703711094205     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.717252896975     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.751817295570805E-002  0.255407291558605       4.354528062260414E-002
 -9.678656720547166E-002   1.46537799136335      -0.587706542165797     
 -0.234336758872710      -0.971732289871562      -6.149238530225586E-002
  0.537249040820207      -0.502563814717407       0.266576916519886     
   1.04650528183894      -8.621986210720596E-002  0.260047502040494     
 -0.961865406987248       0.196258955340153      -0.389964470229943     
 -0.296277843475590      -0.365563116782227       0.528277545788418     
  0.204183609530644       9.431440535791402E-002 -0.975300945153603     
   1.20026684911485       -1.35040299904059       -1.04508092451395     
 -0.998689318836942        1.33525961652812       0.537230482621152     
 -0.626542784599493        3.56193734578729        2.23271776581692     
  -1.08238213260845       0.227469990988026      -0.329529204523356     
  -1.88869912945297      -0.357281094316435       0.374149684576654     
   1.16403006344720       0.517095319180909       0.338980160286598     
  8.272819523854988E-002   1.71271480687281       0.418766407697141     
 -0.752805480510977      -0.458809943100055       0.992501681427489     
  0.396826090967950       0.252718795217585      -0.781435005405735     
  8.072344973673819E-002 -0.479140381945098      -0.219534574515263     
  0.184730863673430       0.340969206616720      -0.111524544968905     
 -3.407931049905912E-002 -0.335149085959246      -0.240103890484898     
 -0.381906501769776       0.256306952944595      -0.484313071387548     
  0.160326548324604       0.420331107287615       0.107986194149144     
 -0.469168439509027      -0.587810679156740       -1.24972627036094     
  1.208202295795798E-002  -2.34542032279898      -0.801654244113035     
  0.406230455361606      -0.927339394134586      -0.803964246096188     
  5.612322126095639E-002 -7.270421928199418E-002 -0.696355618443271     
 -0.189353173847174       0.803814703598664       0.364406757577367     
  0.437972682792959       -1.54544066436793       0.794791144024946     
 -0.288799965713641       0.274299117978018       0.829424499288186     
 -0.175862178371511      -0.552913827444955       0.119924930185418     
  0.425474418209928       8.615096857838431E-002 -0.374558533157927     
 -0.519203802954003      -0.469450011566394      -1.729901953926814E-002
  0.715098816240812       0.242593573029535      -0.340763746434938     
   1.47906252202487       0.168105486679119       0.109904993140954     
 -0.248037001837976       7.214055038911425E-002 -0.679172535776911     
 -0.472669352295573       2.418416910870701E-002  0.278567994559167     
   1.20675420646967       0.207188455405254       0.351628205867878     
  0.190306049519590       4.995232138003219E-002   1.20354546660486     
 -4.489858645838126E-003 -0.628153181165670       0.596197310893569     
 -0.305800268476727      -0.547481296269355      -0.567281435779477     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.10681492692912       -30.0414288482136      -0.177362249225358     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.01296612589518       -22.0846842076991       -6.14068314008929     
**************************************************
     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
--------------------------------------------------
  2.830419301144812E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92002705480108      -4.342699700426369E-002  0.103998857300418     
  3.517267263226614E-002   8.16487644353737       0.191004783481500     
 -2.727491274664396E-002 -2.981178527540252E-002   7.84315006538415     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.33206506075664       2.532293973041803E-002   2.11139350125453     
   1.32108519889853        8.08863380702263        2.32599415014928     
   5.38442547911560        4.17066020993476        2.17321072537220     
   5.13559187710807        8.10210865714285        6.19568590725418     
   1.40875873059932        4.26761159079681        2.17695683608037     
   1.16442170070664        7.90013794237817        6.18735709102225     
   5.03678529885667        3.92568827948052        6.03558612929780     
   1.20438786140127        3.71597086250526        6.14430705845177     
   7.11024479451463        1.97841252388767        4.24412017448759     
   3.28850678453151        1.86218664336106        4.06151774392650     
   7.30050820179935        5.89724729871175        4.24296818545187     
   3.40281735546043        6.07959235590032        4.24022204548468     
   7.21679725845091        1.93239084228428       0.250361637902417     
   3.08125047767664        1.92765408709325       0.185991639820533     
   7.21846420179035        5.88051862615117       0.264664074233058     
   3.23582730338879        6.06113400514123        7.99558748614126     
   7.35306882051465        1.47839624692857        2.35796240770792     
   7.01395870534716        8.01678717313201        4.75528073566130     
   5.20528731869469        2.19697217047727        3.85567233150474     
   2.76884385691849        2.17913439999969        2.17212061302538     
   3.68049969451621       6.672406355418250E-003   3.91195469715019     
   1.26535900237047        1.63580502906355        4.47262131341399     
   6.92980514327803        6.32479305631210        2.40136498352888     
   7.46490595128736        4.10004878787682        3.91959353139302     
   5.19868517415730        6.01827118564726        4.95679509472113     
   3.78607025042716        5.80270652603612        2.42160103594712     
   3.02884074711518        3.80885673227301        4.27875556271728     
   1.41652445487785        6.42631725334984        3.77522243373797     
   6.84993100903194        2.30969875582961        6.09803788369152     
   6.97238031779055        7.92939346351448        7.93376914369346     
   5.25200941699800        2.24865629204456       0.659335325488506     
   3.63202594215907        1.87400667112251        6.07468896760024     
   3.36469145187326        8.08257648991902       0.591399731604494     
   1.05972245063144        1.62709169593132        7.58743055604278     
   7.79011553853440        5.65018155707577        6.24715761865657     
   7.56599070944690        3.96420872753313       0.596587264433692     
   5.07752771000775        5.59609176132009        7.75378683285440     
   2.77145296773650        6.22119052807771        5.97969684765382     
   2.88760211304966        4.03882435302143        7.75546149094832     
   1.41530120292393        6.29399779482014       0.786320540840303     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.999106357944     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.710134427315532E-002  0.284132671990555      -3.478715115749341E-002
  2.613254570561218E-002   1.21034863320044      -0.466351590472012     
 -0.162241049817365       -1.01572398257475      -0.176946627202889     
  0.638301659818107      -0.486578990901536       0.393939609787898     
  0.854597075128003      -0.189853773783315       0.420912462733957     
 -0.953619771211782       7.198662151187343E-002 -0.314251519618641     
 -0.428086632842860      -0.374236056158114       0.651646794058248     
  0.224592773263698       0.262091313884575       -1.06420201495240     
   1.28776694861596       -1.16822503203164      -0.895147773971057     
  -1.24246230078378        1.81330705501813       0.316578720096132     
 -0.372851987794113        2.54713474591130        1.72362625646798     
  -1.21106667166891      -1.248327967611650E-002  2.972805806590510E-002
  -1.62692616264611      -0.188509066357640       0.552675299721683     
   1.24804587031972       0.407679907992352       0.463456777805801     
  0.250902046174807        1.35469833663619       0.249787167221849     
 -0.538442261496822      -0.529383401189109       0.919046914808871     
  0.199111632670412       0.179700555508028      -0.623652938686321     
  0.194610681540983      -0.345445969151923      -0.261036477243845     
  0.178777753514264       0.313847661606067      -0.226820590142656     
  4.485776248620331E-002 -0.406835281176524      -7.110525750583375E-002
 -0.445940578939093       5.800857320166902E-002 -0.303464616578619     
 -2.478214106904434E-004  0.103854346505010      -2.129763896395825E-002
 -0.477286675104102      -0.440697331738841      -0.771846392427174     
 -0.238163772129701       -1.41260414614456      -0.366584935707792     
  7.010230457034988E-002 -0.867755652985343       -1.22314970925163     
  0.186881613281504       3.333680947642416E-002 -0.614309594873313     
  6.674131151541421E-002  0.532775300608422       0.367347362614903     
  0.457780977534877       -1.04192523632879       0.372130334711109     
 -0.113672386976799       0.152863768279308       0.328985286190245     
 -0.271261754180728      -0.416022677404035       2.682425729748628E-002
  0.435904912730705      -0.253865383200769      -0.334662255536524     
 -0.381450553019034      -0.549590484210012      -0.247641608387512     
  0.725354241911281       0.113698057854664      -0.321441644542189     
  0.933331719293844       0.208306552342276       0.223101639211540     
 -0.370164765080483       6.801847475335941E-003 -0.520820668645873     
 -0.314329505237875       0.354925022994107       0.203774481156127     
  0.925918150128504       0.382214851868835       0.565329056517694     
  0.397353617307255       0.186748046327184        1.11261090635722     
  8.568686876716945E-003 -0.537002996892399       0.615250616262246     
 -0.237780579487310      -0.334583552884885      -0.665475667860175     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.62572637001130       -34.4384980405092       -2.06167974281872     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.02825381296063       -22.6149728983546       -7.03927829331536     
**************************************************
     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
--------------------------------------------------
  2.830419301144812E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92459079685819      -3.879728293453009E-002  9.764053953740759E-002
  3.515655415880578E-002   8.15741061792930       0.186194634439412     
 -2.725071122442022E-002 -2.978533274041626E-002   7.83619069681011     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.35009352655475       3.591723433478303E-002   2.10062581071192     
   1.31689270184731        8.08094100768148        2.31547849503291     
   5.39555378638907        4.16768097398522        2.16538515087797     
   5.11852687787782        8.10237987088481        6.18862873695124     
   1.42060113216684        4.26799509909970        2.16761707719905     
   1.17081644946359        7.89505266740343        6.16670141793439     
   5.04239263635176        3.92091699417472        6.02730220427199     
   1.20303771479648        3.70710179448009        6.13256722001042     
   7.11305514055267        1.97072798704449        4.23410427689237     
   3.28616131760304        1.86719280915975        4.07430226253942     
   7.28017164935892        5.91324177808865        4.25805263503536     
   3.41264418698012        6.08698914018133        4.22212796304739     
   7.21366575246453        1.92134604381820       0.220048098079932     
   3.07783803445375        1.94478059140692       0.182912367137134     
   7.20403581786787        5.89041346435188       0.269635994776522     
   3.22920310245916        6.05024200002540        7.99159422092593     
   7.38559377190881        1.48824811356691        2.33327494545744     
   6.99573337121697        8.02431910925404        4.72100539401031     
   5.19249655406477        2.21150044345272        3.86891448746330     
   2.77112243302610        2.16302517961004        2.18135681906811     
   3.69186036341639       1.577528910138316E-002   3.87432070243483     
   1.29863401063482        1.67816728277751        4.50629903970964     
   6.90799218122432        6.28345153348937        2.35613579285748     
   7.49013174286520        4.03648970098915        3.87269188740361     
   5.23178457812069        6.01803043542997        4.98897638287732     
   3.76876805004110        5.78796138395425        2.40186082840305     
   2.99765294021222        3.84489758477055        4.28264181078053     
   1.40055145874530        6.38672951574459        3.81011411569253     
   6.82216334138478        2.29662570016771        6.12318469483362     
   6.98153812253808        7.91390789412458        7.94173653509167     
   5.25203408020229        2.29698927340531       0.631272037448433     
   3.60719973814035        1.87532006588716        6.05615828411484     
   3.37816774568670        8.07557815251915       0.563105628011287     
   1.10625699220684        1.61592685775774        7.57874014111915     
   7.80845038885739        5.67142657015903        6.21634360384659     
   7.53522681277622        3.94088638411105       0.588906386157830     
   5.10451167160586        5.57660528257969        7.73227918215836     
   2.76284556906556        6.20811535714984        5.98643721941631     
   2.88185960162417        4.02355580562674        7.75311351307714     
   1.40169444565334        6.25836774196106       0.800603843040519     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.237655674748     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.722824286411504E-002  0.269385072823741      -7.189619309708857E-002
  0.179985872795446       0.896092599620294      -0.339635432821655     
 -2.951914946255848E-002  -1.04690858960200      -0.224170643406719     
  0.657718155192172      -0.477712382091012       0.446894312071826     
  0.592719348076678      -0.358145827546071       0.601585024408703     
 -0.879692009497754      -2.344510230885549E-002 -0.206009824352651     
 -0.525878378519903      -0.387221610632082       0.746529418882091     
  0.201240939374889       0.438017895219969       -1.10637554005003     
   1.25204470483318      -0.845138062121769      -0.711837028502482     
  -1.30978187915402        2.05498014639257       6.031822292978322E-002
 -0.107364942049407        1.41565611638337        1.04852641543622     
  -1.35793020223178      -0.250938606925225       0.452604639739625     
  -1.12379747796796      -1.529535394502587E-002  0.762942412589250     
   1.37404530986397       0.272129921220500       0.551029406758245     
  0.422513592671510       0.944560659967477       3.066226370036718E-002
 -0.214577689251143      -0.590127156271423       0.839660594869534     
 -1.117839168752297E-002  1.761701691911120E-002 -0.493605139377819     
  0.311240580426693      -0.138619078680898      -0.301275075661077     
  0.207488064928101       0.221934233568983      -0.322564903733687     
  8.256259079433534E-002 -0.420089802716438      -2.758845152063278E-002
 -0.489481083377369      -0.110123705798368      -7.974995353526479E-002
 -0.221273175901952      -0.266491402425184      -0.168431021305291     
 -0.428856215526970      -0.221230390922717      -0.204310333451387     
 -0.507326672617558      -0.417744464955847       0.120384529760366     
 -0.244925694655674      -0.742509985672279       -1.55446234783929     
  0.226469894644339       0.164773234664564      -0.503024404609323     
  0.314778413639249       0.238767626264475       0.344562840381354     
  0.438842608139182      -0.451973359201364      -0.133976408187269     
  0.127822935301049      -4.158671372241604E-002 -0.249948539134747     
 -0.316401293187227      -0.253781445366335      -9.492106480712230E-002
  0.297521762228677      -0.611014791641787      -0.280189939213710     
 -0.205944372238724      -0.582265642318771      -0.240689491033783     
  0.688205432311368       9.316650447418698E-002 -0.248831368001302     
  0.140000398107136       0.211767015212535       0.298622815500995     
 -0.494134839471106      -4.663780275769804E-002 -0.193525260718640     
 -0.106885039978215       0.670704633694397       0.109363337693651     
  0.499869784149588       0.541525181546927       0.712684451302906     
  0.668802458460857       0.315648889445708       0.766720415114240     
  6.465402998515642E-002 -0.439719110289873       0.598544311469303     
 -0.159720842263487      -1.492138710588271E-002 -0.719410253175904     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.85457528700978       -38.9401481400199       -5.82312386823497     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.97388697185569       -22.6507117809783       -6.00413061265536     
**************************************************
     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
--------------------------------------------------
  2.830419301144812E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92769885203537      -3.245818765598920E-002  9.211592810380001E-002
  3.514825507951428E-002   8.15016957368075       0.179410157068926     
 -2.722152858456226E-002 -2.975343578803161E-002   7.82779896240404     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.36779045957774       4.794427517535736E-002   2.09098182228843     
   1.31231355445798        8.07420268343148        2.30191303868876     
   5.40595120896645        4.16446100291415        2.15542774408986     
   5.10177420772069        8.10364316318336        6.17919132357180     
   1.43262993943622        4.26805910832306        2.15825659462536     
   1.17468838639549        7.89080904410838        6.14359768092664     
   5.04597680244792        3.91706830765197        6.01878707224525     
   1.20256548408991        3.69802456385864        6.11782708742299     
   7.11969077985884        1.95961926935838        4.22138925724049     
   3.27765854790278        1.88139893644510        4.08507073798414     
   7.25878261526812        5.93780415554026        4.27600691393783     
   3.41639499368934        6.09387533788643        4.20207566287390     
   7.20310198609126        1.91295536769551       0.192583623663486     
   3.08108078300531        1.96420435058958       0.180267143955626     
   7.19023779584770        5.90593533091667       0.275030732419671     
   3.22066341625310        6.03661666495113        7.98969132770240     
   7.41665445376654        1.49824774117686        2.29847254083690     
   6.98160804674199        8.03324684196899        4.68195790794894     
   5.18154778818911        2.23004785132337        3.87725338191924     
   2.77350843217738        2.13977307542153        2.18496483614220     
   3.69671119081928       2.242278796888881E-002   3.83005423301777     
   1.32959807494921        1.71771045411443        4.53680713593763     
   6.87903019522745        6.23706752777923        2.30364342952382     
   7.50571061413629        3.96782767007934        3.82704319650070     
   5.26497306650728        6.00942706789927        4.99949088652974     
   3.75169020060981        5.78070890581845        2.37386551793666     
   2.96756544241750        3.88807247810755        4.28726105677112     
   1.38569223125064        6.34062095610804        3.84163324165036     
   6.79555127609174        2.28905791171029        6.14373310300712     
   6.98985404984784        7.89666371354514        7.93991678429990     
   5.25976331036822        2.33842350109602       0.599893685601453     
   3.58168390867577        1.87119963447944        6.03995012178645     
   3.39820189858041        8.06784148490051       0.528038286765045     
   1.15290097464168        1.60469084044822        7.57454766549144     
   7.81901901074251        5.69366353484851        6.18331423655959     
   7.50033533435003        3.92908316496677       0.583194441412405     
   5.13666608009411        5.56785657190823        7.72096249847916     
   2.76118753109501        6.20258643701613        6.00943237401836     
   2.87628725303248        4.00264252105527        7.75564231311606     
   1.38563752102483        6.22285995596938       0.800415154671986     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.266624570664     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.156735419086950       0.221943930927871      -0.114150605231975     
  0.354698183007327       0.684281116547845      -0.304923043925452     
  0.125709925493343       -1.05693871619708      -0.207583805688976     
  0.631508703415358      -0.499648715942134       0.458630741048516     
  0.265588037711691      -0.575590939864049       0.773857343395010     
 -0.765595016577755      -7.006259748225629E-002 -3.296947912705214E-002
 -0.560203408519974      -0.384165346915597       0.822615300122093     
  0.120103691556925       0.611944164999386       -1.06358097459232     
   1.17020923272405      -0.473212856864933      -0.648837924483191     
  -1.17684221486682        2.01828128846858      -0.248429828086950     
  0.139411843267491       0.622134327167075       0.409244442046628     
  -1.45284126745962      -0.457027481785525       0.749395273861606     
 -0.590892844102573       0.173638540486320        1.05197654203565     
   1.47166834763467       6.202953456490896E-002  0.637666049986923     
  0.602544653463162       0.507038050926419      -0.198459409463562     
  0.151844781239320      -0.576060848307690       0.773598450449158     
 -0.174255629800407      -0.181150599199620      -0.432410804433379     
  0.384558865827402       0.189074538302123      -0.311410898645496     
  6.301673828618629E-002  0.113441462411147      -0.378347684740762     
  8.682420791882259E-002 -0.339715383198356       4.678134354440105E-002
 -0.537968886223522      -0.182043279345254       0.198646278840992     
 -0.378168310494003      -0.607408817813506      -0.317461956523293     
 -0.331668826013232       5.428054798514408E-002  0.309434684539295     
 -0.666311785049493       7.311232846119575E-002  0.478717107773103     
 -0.498110190363660      -0.575700511665551       -1.71629363477664     
  0.177834918155909       0.248524367148317      -0.405831874634406     
  0.535886301843175      -3.190785186205215E-002  0.310475731197091     
  0.351889852766989       3.679246535553259E-002 -0.536216061388192     
  0.348918395280176      -0.217517122251230      -0.691452901337806     
 -0.348178824537595      -7.296024802228672E-002 -0.209621033845230     
  5.401060344185282E-002 -0.911506650897009      -0.228768547676715     
  1.281083929263805E-003 -0.532284903174630      -0.218110836963031     
  0.630918155341020       0.143453162654559      -0.157927951840352     
 -0.580531159311674       0.199412956906702       0.291448929949392     
 -0.566731221413888      -0.103814467171959       0.223723278356916     
  0.129424074139394       0.891270915013607       1.441959162230808E-002
  3.299272095034438E-002  0.621471402232509       0.706846045778165     
  0.902718969987110       0.394226133060197       0.347481764052814     
  0.134894416611380      -0.335667409229373       0.539489537876927     
 -0.111971730439448       0.325803597281985      -0.712490198331550     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.38690330877337       -39.0178529860556       -7.74052319911804     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.68825158421235       -21.1799888403718       -4.43503698168419     
**************************************************
     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
--------------------------------------------------
  2.830419301144812E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93119445904372      -2.558850778685898E-002  8.737623202125250E-002
  3.514187433766176E-002   8.14280141560124       0.171910190732403     
 -2.718804272254632E-002 -2.971683536560744E-002   7.81816979719633     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.38557527335324       6.068367927401873E-002   2.08118836962453     
   1.30893064575778        8.06934254440088        2.28737871355410     
   5.41753058742174        4.16035620181827        2.14543110454850     
   5.05097617009711      -3.816718135402759E-002   5.99803250671105     
   1.44522765389224        4.26654471340043        2.15089765925469     
   1.17654491259704        7.88684662742282        6.11914299160140     
   5.04814366662981        3.91369050840749        6.01054317339391     
   1.20293080666865        3.68904078735317        6.10040430325371     
   7.12977064091958        1.94477651067155        4.20762115491025     
   3.26456054271115        1.90504849855026        4.09382439635840     
   7.23704618883847        5.96575661084905        4.29535702290208     
   3.41359962127339        6.10015475200704        4.18238984677033     
   7.19009480091333        1.90769805619475       0.170321855029917     
   3.09117248263956        1.98372065488087       0.180410770369601     
   7.17729666787983        5.92369209539437       0.279869673378238     
   3.24022482981892        6.04836225440219       0.173110218163557     
   7.44500496016162        1.50417828937278        2.25670044352179     
   6.97076080411190        8.04153508983550        4.64235251052026     
   5.17569617473431        2.25263399774869        3.87929752001380     
   2.77622771355709        2.11534285152556        2.18335091423172     
   3.69450753577540       2.312586921077953E-002   3.78816378228326     
   1.35502967674184        1.74801411876984        4.56432076947753     
   6.84544347607773        6.18930313809326        2.25368119444619     
   7.51547563772490        3.89956806593679        3.78972460884212     
   5.29518658744178        5.99289566269760        4.98447966823087     
   3.73538753246617        5.78208488776326        2.34038230884877     
   2.94387153071676        3.93407300411634        4.29409453382540     
   1.37036631163381        6.28862501950415        3.86452665671032     
   6.77477336537352        2.28515003469247        6.15290331281105     
   6.99556225918524        7.87899292142099        7.93348705796510     
   5.26709702519433        2.36595905668463       0.567409209586197     
   3.55777284743902        1.86013575428402        6.02341930331858     
   3.42795196126185        8.05866294971078       0.490308817466041     
   1.19312777545144        1.59302433702108        7.57502383708563     
   7.82552065938325        5.71574635648398        6.15328869641481     
   7.47066213069590        3.92953805332952       0.575782913195127     
   5.17163184322544        5.57139631518252        7.71782293235250     
   2.77421985175324        6.20574728602387        6.04345134037254     
   2.87175501284580        3.97770773096424        7.76323434180898     
   1.36930428015328        6.18996849812531       0.789800573488173     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.199609259093     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.285471513979293       0.176242575515873      -0.138823191443145     
  0.499305855019913       0.602585308189060      -0.366955901305927     
  0.244315282897325       -1.08182049900197      -0.142173494328599     
  0.598553455647396      -0.514749790916303       0.442058981653579     
 -0.108009686247812      -0.795286456323444       0.883201286458313     
 -0.642342383915421      -5.526919868755006E-002  0.201123775285051     
 -0.501305598591970      -0.429990172718810       0.875276982092528     
 -4.575135083650859E-002  0.746803675331117      -0.915213595414542     
   1.10736779409071      -0.132891990931169      -0.742656023416393     
 -0.826993397195680        1.71616516326181      -0.571147481395146     
  0.380951694298883       0.148210978392585      -3.405521662088374E-002
  -1.39591424429099      -0.602140434925617       0.801213219526692     
 -0.126889431856637       0.331034940217507        1.31852952861003     
   1.51110212363429      -0.222892158852664       0.680423957640808     
  0.832041985183107       7.389775668689069E-002 -0.418188324924754     
  0.499731438067035      -0.442622069863011       0.723742519887021     
 -0.290782643641152      -0.399158643631659      -0.488803122420859     
  0.399976028919461       0.800101824290390      -0.274592791399719     
 -0.329735285122109       1.273797825358991E-002 -0.411393443064768     
  5.958773041830906E-002 -0.205667903946519       0.191151616581314     
 -0.595828439483902      -0.235809462969585       0.465538700120341     
 -0.439882759992009      -0.886987730194399      -0.454701438541306     
 -0.194761573269198       0.345251696901903       0.644913860222486     
 -0.714885879239171       1.723812936813193E-003  0.659988325420854     
 -0.466898253296673      -0.406871609264890       -1.74931392548234     
  7.090858519805453E-002  0.256969947198968      -0.349971053231112     
  0.725836019430743      -0.191527398071987       0.257372886452999     
 -1.833116934471075E-002  0.397886590859785      -0.745006893976024     
  0.502729782945497      -0.331289497423721      -0.826002200822273     
 -0.363723702151234       0.123850307256320      -0.320727187121930     
 -0.213856573123062       -1.10228702018308      -0.159488108436758     
  0.228990562375113      -0.394056155314809      -0.180152804761607     
  0.543638874893492       0.276447738082700      -4.250926672644433E-002
  -1.08740045689425       0.159339064505477       0.203954885672873     
 -0.597887292999884      -0.153524635011758       0.737370909866056     
  0.333393509091293       0.987811553448196      -5.426973121273635E-002
 -0.411381874068109       0.611887568318614       0.552895573625908     
   1.01459038866204       0.412392503590813      -2.747381808392155E-002
  0.211454188578280      -0.232965152061022       0.433927549364050     
 -0.110282389324924       0.640416496343764      -0.652125195729317     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.50675082068209       -35.2208046401612       -4.30002922760191     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.19934882593314       -17.4068332261950       -2.05257993149948     
**************************************************
     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
--------------------------------------------------
  2.892699354296968E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93367407495655      -1.938815544766487E-002  8.239633550142532E-002
  3.513391459177553E-002   8.13426344710012       0.163383019171629     
 -2.715511154712964E-002 -2.968084122184411E-002   7.80870013718115     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.40159744013139       7.340371881214723E-002   2.07153861697243     
   1.30648784149166        8.06339528559683        2.27182269759750     
   5.42911328326926        4.15398993733205        2.13430720005160     
   5.03595734345291      -3.107361394510944E-002   5.99712054488627     
   1.45691982310877        4.26366808660817        2.14518183835187     
   1.17591526600947        7.88185460490181        6.09395551330170     
   5.04906439534509        3.90936346073365        6.00346853380670     
   1.20387706187825        3.68041235063143        6.08101710514072     
   7.14329986293484        1.92763798329740        4.18996017032124     
   3.24658982210893        1.93585176464557        4.09996621855103     
   7.21451721125761        5.99453728073469        4.31324770847411     
   3.40490828852516        6.10153651417308        4.16509119967606     
   7.17373487568546        1.90383575659273       0.152760820901444     
   3.10717088774105        2.00131972918458       0.184530538562068     
   7.16491580782383        5.94124555148758       0.282799990062987     
   3.23567645362586        6.02737790013819       0.185874010104638     
   7.46369885626979        1.50379385460948        2.20807864242612     
   6.96249712968179        8.05820388536229        4.59816601876190     
   5.16783856021343        2.27261991708344        3.87379364632965     
   2.77797696379269        2.09005883930336        2.17787601675654     
   3.68446405028558       1.968621401523607E-002   3.75042905532320     
   1.37301490156434        1.76745930651601        4.58488470961255     
   6.80953502202194        6.14329473537608        2.21289916231456     
   7.51658160675535        3.83330673832845        3.76500091923874     
   5.32461930945674        5.96833440622872        4.94314413818861     
   3.71485311574134        5.78551323222414        2.29844356538029     
   2.92972948521459        3.97612551802814        4.30492607704467     
   1.35166868749309        6.24018921424496        3.87546554724227     
   6.76038266375748        2.28059913980036        6.15032599457268     
   6.99656346391000        7.86184123389748        7.92087657868258     
   5.26646935642608        2.37794181229153       0.535051685155358     
   3.54125747169706        1.84198515539589        6.01264397546441     
   3.46369283500281        8.04767949899056       0.452529623124416     
   1.21891494376763        1.58244123900270        7.57747666884911     
   7.82644202330348        5.73925412040821        6.12974951362287     
   7.44707225077810        3.94230520878816       0.564269107479324     
   5.20332687429650        5.58163925605723        7.71878047958870     
   2.80296283264214        6.21497391529229        6.07758584612692     
   2.86717845661400        3.95353212967874        7.77536761032439     
   1.35289442046597        6.16674926888317       0.769281009832554     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.162875238668     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.540545130672468       7.055988924436736E-002 -0.132633893704850     
  0.702718224905693       0.500461173341005      -0.468835148575967     
  0.194450103673197       -1.03377888622773      -6.445750788013924E-002
  0.493543444070014      -0.614938922065644       0.388289807017035     
 -0.397845464238389      -0.874814720494420       0.876434878869952     
 -0.434960012914586      -0.126106472066571       0.481023871228603     
 -0.437714390604970      -0.375377390653495       0.887138963863928     
 -0.213362630316018       0.923022926657991      -0.615262678462136     
  0.846473757272414       0.184783958652570      -0.832498260561886     
 -0.339248844982225        1.18701538089458      -0.852940354474131     
  0.644727422302345      -0.197846456947880      -0.501998015422596     
  -1.19638321544368      -0.616288926386946       0.626718745967579     
  0.290089087911945       0.441814409518367        1.47527227439831     
   1.40170396556305      -0.580478157727643       0.642434698761937     
   1.06439393073193      -0.342951648440234      -0.655337437629407     
  0.746550018682218      -0.201893703629318       0.693334617952143     
 -0.394689918199463      -0.463485953694838      -0.317931045969583     
  0.428590513405509       0.898086123156473      -0.218995381915881     
 -0.411515080236632      -5.759039012901381E-002 -0.378458302186374     
 -7.191199998427792E-003 -1.544744862682509E-002  0.429015315876288     
 -0.620643644837706      -0.214738227991195       0.681752112899153     
 -0.669606970011961      -0.996126538805419      -0.624496715214911     
  1.942844530840278E-004  0.652979796420381        1.02715119451165     
 -0.626907205789552       0.181236608518682       0.732457245392585     
 -0.479313357147689      -0.274347380574523       -1.50775795463928     
 -1.088430242614888E-002  0.127043150018659      -0.362175600046716     
  0.829235591324948      -0.363359433499547       0.184835470752718     
 -0.394086272618879       0.681553553692184      -0.810086851106162     
  0.602359647685941      -0.402310413012155       -1.02504728618528     
 -0.372303472902614       0.318028367118452      -0.380729349102587     
 -0.414372442580455       -1.16208947720150      -7.014368169821206E-002
  0.362436833244115      -0.183898766187155      -0.254575112774229     
  0.464840668146023       0.440235294233690       9.432246403466267E-002
  -1.29023753279444       0.133254187896795       9.385418879130338E-002
 -0.553774616317214      -0.234027653549914        1.04801105507847     
  0.459702654680570       0.941748275930665      -9.582976334731888E-002
 -0.791635603784982       0.516613087068293       0.307495067657306     
  0.922908706766053       0.407338038421579      -0.248139304289953     
  0.238251782259698      -0.114390117991221       0.265619105677189     
 -0.123379837203939       0.835398830246483      -0.507728084873549     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.08592648177393       -29.2511303063719       0.457023419559747     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.24002042002760       -14.5267387087268       -1.64670239716607     
**************************************************
     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
--------------------------------------------------
  2.892699354296968E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94277855230060       1.563669310507713E-002  6.368133849796111E-002
  3.508471091026632E-002   8.09647888403536       0.129685121584522     
 -2.702593270666414E-002 -2.953964730162378E-002   7.77155358274662     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.44325800497016       0.134965388031075        2.04008630642684     
   1.31150445999773        8.04340678334229        2.20065591985027     
   5.47624750692879        4.12477506804271        2.09078242197525     
   5.01275436781156        8.08331878760346        6.12767852565652     
   1.49361270652338        4.23931116181447        2.12826949281543     
   1.16633571724454        7.86131263355084        6.01092484275205     
   5.05282859086896        3.89417478231418        5.99008370476568     
   1.20743722244145        3.66036934784914        6.00177150088285     
   7.21783692314726        1.88959951039738        4.09131568807668     
   3.17218053329171        2.08118763482060        4.07315002480686     
   7.17172094795787        6.09871183265436        4.35058493368955     
   3.33183005138286        6.07880032920317        4.12010372840600     
   7.13132716698371        1.91350961415377       0.138138328457445     
   3.20694074073141        2.03426102881243       0.227603842618463     
   7.15941640843358        6.00385765934870       0.264716787998840     
   3.25154935974048        5.96005037818285       0.262416342887810     
   7.46327693160121        1.47166920389713        1.99132310765380     
   6.95774733761725       7.086781602980481E-002   4.28192110084314     
   5.12296137607474        2.35571185552538        3.81345834466410     
   2.77204437346060        2.01678365186776        2.14239399011103     
   3.62886418998750        8.04390824816939        3.81422745024567     
   1.33326654831762        1.74305998046972        4.57455847242823     
   6.69527377035422        6.08664826762107        2.19576888878001     
   7.46836317476245        3.66558306748789        3.75212858469311     
   5.35946215318093        5.84103970420702        4.63502113897623     
   3.60796317923526        5.78177313247381        2.09770952860368     
   2.95793119723751        4.10252571387050        4.34904496930339     
   1.20627505259494        6.16969287737023        3.80404984657735     
   6.77976189416283        2.21726945386159        6.03294386686601     
   6.94593567574527        7.86835112527145        7.80090513622252     
   5.20726337138780        2.29641922119291       0.423010369605126     
   3.51309587179227        1.79433275446981        6.01764598176525     
   3.67076151046916        8.07268846263566       0.336502432209976     
   1.20040639779243        1.55624443856268        7.58882584147516     
   7.74718508594902        5.81446639713585        6.17890481903813     
   7.45046535484355        4.07982531866403       0.502148895665203     
   5.23776584187697        5.66069782923760        7.72502672685963     
   3.01184564033867        6.27813812428126        6.18765694160274     
   2.89138636680038        3.86940514221437        7.82192738266650     
   1.25405027692744        6.18174785410275       0.629890514028987     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.401579058576     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.57153644767248      -0.560902326599660       9.439427219428204E-002
   1.09432989256848       0.257384222928934      -0.543378662438451     
 -0.103642803433529      -0.456864042981245       0.311688414276962     
  0.391743475044065      -0.765388807287584       9.033460971824588E-003
  -1.19716058619861      -0.440049442368017       0.343458599061077     
  0.229840177127761      -0.127922775053969        1.30718907739130     
  9.853161205647119E-002 -0.150401177959677       0.373042175446349     
 -0.769212061472135       0.739536472914985       0.520148513248496     
 -0.306035095070181        1.03667163295579      -0.428039805890965     
   1.19176139765331       -1.16780321956134      -0.637541339670112     
   1.03736364398761      -0.871887087889863       -1.55731002992830     
 -0.159826634672967       9.594148279534082E-003  2.679964719050236E-002
   1.10663431631825       0.505070413024836      -0.200865856138340     
  4.446585119041982E-002  -1.89590840819652      -0.146836022932182     
  0.837618057626119      -0.554270487120672      -0.168856372133562     
  0.763222674975933        1.11576773477502      -0.597434322379549     
 -0.490768754231983       0.194975198992886        1.11740010022941     
  0.119590269477143       -1.14177283194660       0.150623483449052     
 -0.453578108265200      -0.321353663238607      -0.282492141807564     
 -0.318510984498883       0.659466034495708       0.363659640127065     
 -0.449146108817331      -0.447139707352257       0.751189129507103     
 -0.431020907103115      -0.379345962978904      -0.910833856641982     
  0.778795866241523        1.14642591629960       0.653776083702525     
  0.476850367562176        1.72164664797612       3.808612066132799E-002
 -0.737184766995434      -0.118954582157456      -7.753702961669755E-002
 -0.302171955659830      -0.560984355826398       0.708624058855146     
  0.207606477077426      -0.126664223454705      -2.486007553322412E-002
 -0.340724612379151       0.746702021301449      -0.106046184786009     
  0.401481684510316       8.178437679889343E-002  3.126636378718518E-002
 -0.267245324400049       0.203262630395241      -0.198488316832077     
  0.583197870618919      -0.198191586773909       0.458398247485404     
  5.660028198877186E-002  0.774055498626636      -0.507879692095390     
 -0.324155706421802       0.477308418749398       0.960523415593050     
 -0.791507471788628       0.170892912806055      -0.341954936846039     
 -0.256479880742494      -0.390458854497214      -0.267054393068971     
  0.280550172283651      -0.279888521114620       6.467867974532096E-002
 -0.570284568529427      -0.290794119473224      -0.424229114914758     
 -0.210483682293275       0.188830135334879      -0.854322793362593     
  1.707837569550080E-003  0.623474030310164      -0.252833475536429     
  0.336552064704283       0.605249988232218       0.246955999936670     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.73110358379363        9.27514013336239        16.2851480024318     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.60164657337210       -5.35750238346358       -1.47189391708456     
**************************************************
     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
--------------------------------------------------
  2.892699354296968E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94659365684107       2.358169948291352E-002  5.792415291619113E-002
  3.507639030926100E-002   8.08644879240073       0.119370037858718     
 -2.699144524227271E-002 -2.950195211657769E-002   7.76163639763539     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.44926010581002       0.149822950054516        2.03257498688387     
   1.31840588018720        8.03804313807637        2.17835014472594     
   5.48993156600998        4.11444957544496        2.07970797805325     
   4.99963224549761        8.07328672608961        6.11621375914696     
   1.49946568461317        4.22961846602783        2.12342425161783     
   1.16434870117599        7.85472319257408        5.99157423339106     
   5.05539352215802        3.88874122319189        5.98660274266157     
   1.20734713790523        3.65831256264461        5.98218617354067     
   7.23850582404058        1.88879201434924        4.05738563460643     
   3.16279270114389        2.11067764418693        4.05408897205327     
   7.17435194621485        6.11635820806900        4.34252873448280     
   3.31153355263902        6.07282313040181        4.11017645042253     
   7.13082669541723        1.91965674912336       0.136213689758044     
   3.23495960328101        2.02552390961420       0.241368645410308     
   7.17162780920361        6.01048609994024       0.257327244722592     
   3.26530474835504        5.95217682669502       0.282776780273472     
   7.43893039661846        1.46585524387857        1.95318827510108     
   6.97514888302351       8.089299585348846E-002   4.24413877143600     
   5.10583496305665        2.37356507338050        3.79080481840515     
   2.75859626624780        2.01152728448937        2.13025345423038     
   3.59623730232291        7.99550654293775        3.81329464496799     
   1.30077606759531        1.72292481937516        4.53730833776863     
   6.69568805609425        6.11095228560148        2.21917886250604     
   7.46409540430908        3.66701139838467        3.75457632999599     
   5.34059629523821        5.80357319431478        4.54589282361830     
   3.56852140625997        5.76542006544052        2.05843420217330     
   2.98596914383161        4.13036339166188        4.35316872997556     
   1.15197153183063        6.18168347673249        3.77328167826201     
   6.80189377448606        2.19236715302844        5.99569037651264     
   6.92115887285094        7.88155236146617        7.74736059291632     
   5.19322273454279        2.25167913239193       0.406206215867430     
   3.50887768033342        1.80072522676074        6.01580890622254     
   3.68972100882832       1.331358228711768E-002  0.206994016474610     
   1.17729900548218        1.55389422189858        7.59031331987503     
   7.71162538863349        5.82193115652773        6.21118629045440     
   7.46631867968402        4.11058164891042       0.485273942552741     
   5.22489845052830        5.67221497407038        7.70912833912954     
   3.07104355787440        6.30135308533818        6.18597763995894     
   2.90084683139972        3.85952645630233        7.82590260098915     
   1.22619723162394        6.20500661127538       0.591874738251762     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.244570806055     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.64358271374534      -0.758579847598902       0.185825850854183     
  0.937354130490152       0.274051200455128      -0.462391067017906     
 -4.321716713776820E-002 -9.576602490849435E-002  0.423728222186532     
  0.563372274747483      -0.777432884110374      -0.190524592103322     
  -1.31351168138321      -0.306373255863437       0.144882853097216     
  0.207133304297194      -0.102020241589308        1.35786186135300     
  0.218310865421368      -3.622340214642810E-002  0.167516232112560     
 -0.820731833972426       0.540979819872478       0.702981005643177     
 -0.519759453677647        1.01196792439264      -0.197328510021464     
   1.15762157179414       -1.51625465625393      -0.435371608451826     
  0.440695268745654       -1.02269417929804       -1.56345145702303     
  7.949747485280009E-002  0.111726473275138       4.302444857587947E-002
   1.10715606293441       0.399704934820026      -0.797310179981971     
 -0.406418911192837       -1.77995409764576      -0.451235287752671     
  0.381594189293243      -0.155518979790483       0.183849534666436     
  0.461687552027037        1.27241767644990       -1.73477738259256     
 -0.297477758434929       0.364900478417289        1.51739610515716     
  5.787041162923968E-003  -1.23955304140306       0.224646827178754     
 -0.382583346264243      -0.406575396821976      -0.293468142798587     
 -0.290194099490865       0.680257760828557       0.487612533284861     
 -0.417080189072062      -0.240483378604167       0.562112064309956     
  4.717221483605129E-002 -9.492224738610865E-002 -0.802367594279173     
  0.747123564963536       0.868474692971506       3.158978003908108E-002
  0.614046946809636        1.83097851575537      -0.125549685707976     
 -0.530213249805531      -0.133339003130522       0.196423037444164     
 -0.170729399703981      -0.639896153403158        1.71728986113795     
 -0.173805008099622      -0.195300986610828      -3.560137897684109E-002
  0.283574803232585       0.513299494076956       0.142337579593562     
  0.233822041076725       0.336199068503064       0.307589954663400     
 -0.172172908960709      -4.297128211653748E-002 -1.720452203875984E-002
   1.08322338217498       0.261421929429312       0.552280006439204     
 -0.125443385962164       0.885681221665408      -0.674711192415459     
 -0.670430447739433       0.287865350016706        1.18518164519849     
 -0.536668691138691       0.177261604176865      -0.446110395118307     
 -2.738061240943161E-002 -0.451565182150460       -1.06392981066972     
  0.186377327068120      -0.626356107884832       0.212847253693836     
 -0.160920440780236      -0.428958965472394      -0.247436563585332     
 -0.562315378363032       0.148834045336931      -0.905167840379369     
 -8.907067322105337E-002  0.585564861981387      -0.334773283707087     
  0.642679783550420       0.494471004776074       0.424296597633347     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.46298066567933        16.1843489770445        24.8243547678473     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.61205584180466       -4.55418059716612      -0.240773752729278     
**************************************************
     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
--------------------------------------------------
  2.892699354296968E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74452916555478       2.031739399747145E-002  2.608032741493209E-002
  3.486681249937913E-002   8.05836313303000       0.144310770526065     
 -2.791715118656918E-002 -3.051375908816985E-002   8.02783158980660     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.98359395488705       0.493383443949304        2.06883684865055     
   1.22877404072589       0.153655189639065        1.98996197092004     
   5.05484999127719        4.51922050073489        2.07258034306701     
   4.97291233839844       0.110103024972100        5.97005163324491     
  0.975090793898169        4.37950342195895        2.03258364857744     
   1.10326855660981       0.154984507927781        6.11762352000266     
   4.75041907229157        3.98168030173773        6.12205927901388     
  0.988723927690841        4.21867198458922        5.97317172476870     
   6.89245458232705        2.14302494056745        3.98624000951305     
   3.03540264828360        2.23822082313171        4.00011991764914     
   6.77781444099652        6.25217437571309        4.13340771096931     
   2.88689881487476        6.36942716727744        4.18993381160103     
   6.83019080590764        2.06716745445222        8.03610366543630     
   3.07878674993990        2.21200125162720       0.101290027281849     
   6.83082861048146        6.22602554019284        8.14935560463085     
   2.96874363685516        6.13728268486351        8.09314102985335     
   7.16643477375662        1.67210444138497        2.01667684012503     
   6.46150563271557       0.137315975149037        4.31092336355406     
   4.98023797184975        2.27279800131533        3.59846186753498     
   2.76682712677095        2.47991167192781        2.10436833923313     
   3.28038001113370       0.245435045014263        3.80337570979010     
   1.06489301096015        1.90558867283678        4.32688433161518     
   6.53888485146977        6.46816141248428        2.14374929970663     
   6.99812645929507        4.32981166151247        3.56733444821408     
   4.76031364770299        5.84682774725660        4.32403261833662     
   3.01512012892000        6.13135707034781        2.19341770633110     
   2.67741327638452        4.33217115993974        4.44913895378633     
  0.928970830541009        6.65119994620242        3.99119699704975     
   6.44852315786846        2.45957350561477        5.86079219772525     
   6.63061110635099       0.129875771619314        7.59336899114775     
   4.94179850797524        2.22004361683882       0.236982974309861     
   3.33857079296978        1.95299838120791        6.03709019247272     
   2.97240374450890        8.05545920368036       0.591480715709602     
   1.10232685601750        1.98996565448122        7.66499166144749     
   6.98068365222746        5.68518539402208        6.08271524828985     
   6.92185012566258        4.19362713087707       0.461327183766072     
   4.97574565269662        6.02128594552434        7.93254041699698     
   2.71977537918423        6.52186673540495        6.16256121897109     
   2.91187416395599        4.30094153481666        7.81372933229563     
   1.05817843488620        6.43401983908856       0.266298695256485     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.649591154928     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.521758803945863E-002  -1.30530616935175      -0.473057358284649     
 -0.146422867917592       0.129879302890251       0.293443705393391     
 -0.986800204071670      -0.338937486032766       0.105630828903572     
  -1.31505748103125      -0.130532327727253       0.480353859723339     
   1.17566212565088      -0.239620374191711      -0.358443106045236     
 -0.588154077754146       0.638869809618029      -0.224883611724982     
  0.484700375307953        1.46504351123590      -0.233850206236833     
 -0.210749060692536       -1.03109092494218       0.778658535239939     
  9.725340177543387E-002  9.279248962485070E-002 -0.104831806280151     
 -0.654427207898679      -5.619838436696573E-002  0.550238665660895     
 -0.607336182542455      -0.168207370294815       0.118651172977233     
  0.976838299327109       -1.18054437707814      -0.710173799906871     
  0.997209712577286        1.03549345714149      -0.221701934213348     
  -1.75135974548664      -0.295722025933624      -0.574796648908843     
  0.242044694867954      -0.267337606831643      -0.636939730351602     
  0.564023771774226        1.44720838189005        1.07103825128499     
 -0.163639650071203       0.464691853372459       0.707917664424291     
  0.616353129107398      -0.903547010925503      -0.372742520797816     
 -9.051514161098041E-002   1.33257569379104       0.149049487720620     
 -0.508769460541282       0.194870082845818      -0.454035211839237     
 -0.558086999156525      -0.707966291225142       6.669623249770765E-002
 -0.249899509892801       0.334153477338265       0.105557716485110     
  0.114671120291203       0.662068495746899       0.604019234683512     
  0.391635882202772      -0.412965441559544       0.672063830561640     
  0.957701596241192       0.394740110315568       0.159788299778467     
  2.726574008531983E-004  -1.20130176961409       0.613660851512511     
 -0.139249260570566      -0.512113109596637      -0.424779346627308     
  0.856793675320971      -0.395020260077858       7.093481378856295E-002
  0.686280724153973      -1.021899618213324E-002  0.382965320403902     
  0.777723467931304      -0.164227936491296       9.321353820234021E-002
  0.285569800400302       0.304439644414652       0.472313426385856     
  3.912280712769164E-002 -4.309805115769144E-002 -0.326871031598385     
   1.25820268244004        1.33949677350164       -1.16444910458730     
 -0.477627988361527       0.394236667936349       0.215014684263916     
 -9.085595500402240E-002  0.717533865528909      -0.717143816146361     
  0.527215384777865      -0.162726689630409       0.113455969418034     
  -1.05277780640066      -0.110756375188656      -0.176073665032137     
  0.274430980326288       0.273317017337192      -0.820920698303945     
 -0.452040291694934      -0.953018569117770      -4.387123774598836E-002
  -1.21137517623564      -0.663685346849826       0.231899828592784     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   46.8885239271260       -15.3574155054275       -7.54720135433215     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.57271930075044       -14.9020212581762       -8.03778172620232     
**************************************************
     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
--------------------------------------------------
  2.892699354296968E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93200801859270       0.137959431102987       8.959738065463761E-002
  3.535309614406175E-002   8.02620004574718      -3.698495057262866E-002
 -2.716645924208489E-002 -2.969324437943240E-002   7.81196327036542     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.01404175608812       0.712389081963305        1.79500567901691     
   1.10023370646063       0.578902366082491        1.72018905811231     
   5.01336979376813        4.68603542527543        1.81894176396631     
   4.71511816801271       0.372159067563316        5.74409480822965     
  0.985764885899512        4.91029915157607        1.96012802920620     
  0.650808061646000       0.258544668714883        5.69893209698911     
   4.71234226652881        4.31409363647507        5.71884375006809     
  0.894534884713797        4.25161553687955        5.83980600229407     
   6.81134060968431        2.40669882484270        3.70695561309264     
   2.72237504997768        2.40481312850959        3.84786156735759     
   6.73911305758920        6.51487884016787        3.83143836688059     
   2.84541852168853        6.34649691503632        3.73900335501259     
   6.82950192154748        2.46766980522922        7.70865920976510     
   2.84990668365359        2.36082001959602        7.69855504083513     
   6.93481930340195        6.38637810954867        7.60173655608090     
   2.93115660255252        6.34494982947415        7.55922601922835     
   7.07897809434263        2.08747655921693        1.79544549069701     
   6.44923377335789       0.253747618225405        4.15578564628490     
   4.86492346890100        2.83985960334483        3.44757349692671     
   2.36050982106225        2.62272410653688        1.74584450549182     
   3.09483913880543       0.512621982785559        3.56085814249540     
  0.717496158086101        1.93232561239245        4.06874768347183     
   6.52434164784710        6.76520298703161        1.81398353690749     
   7.22470430938807        4.64261343996940        3.50491343815486     
   4.77192130375540        6.08444418319333        4.10634604436981     
   3.24337097346841        6.22785863259429        1.63837425111298     
   2.66782500652366        4.28420250966481        4.04036811249524     
   1.03218100846709        6.76850076409066        3.43060154239308     
   6.45218300307841        2.71733697165607        5.68207296445962     
   6.40998025268971       0.642470851473607        7.43247831802290     
   4.81618535059980        2.68425810796957       0.254897677261673     
   3.07122162274195        2.14728531459320        5.82691305214712     
   3.17291336491389       0.402913956892782       7.767290154054794E-002
  0.928712029528254        1.93888766752972        7.48363257509804     
   7.40749538759320        6.25588603377254        5.59120578958627     
   7.16296996395691        4.48174465606349       0.114790901941935     
   5.06812112345986        6.32448838676176        7.07133292517056     
   2.57566886329800        6.68219139219239        5.62816267662090     
   2.78855012893748        4.48153238605684        7.34126960428025     
  0.940559845161003        6.56865762066095       7.952137692698359E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.240233862809     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.827837632756057      -0.571626674441145      -3.447416895107209E-002
  0.320813653655647      -0.318156838941323       0.426209373656719     
  0.304658507758241      -0.683082061707824       9.792040549670614E-002
 -0.748104525786826      -0.403123689817071       0.173474013087669     
 -1.413568609480285E-002  -1.70483514514626       -1.41995008268142     
  0.575062825736804      -0.415411400161436      -0.164822097504278     
  0.133342895893087      -0.179126181167403      -0.333890670008011     
 -0.435949432737420      -0.124454123277429      -0.531121179553864     
 -0.479622288677958        1.13175992174814        1.12150953260531     
   1.10287720586938      -0.947364088659272       -1.17579669266634     
  0.861916830632607       -1.35514778524342      -0.865534308414148     
   1.56029383886253        1.52146261960555       0.437819860395394     
 -0.256682968200048       0.405422850018471      -0.525805102546560     
 -0.115754385043058       0.248178883474559       0.730056359835595     
 -0.791208224032052        1.45944031772234      -1.034613934888586E-002
  0.403433456401539        1.99387668165605      -0.408570498984847     
 -0.268777825606731       3.205930945975465E-002   1.09662781469692     
 -2.406301385216684E-002   1.76376087646912      -0.191885420185507     
  0.732586780082779      -0.422198845730403      -0.241558154618293     
  0.383920796608613       0.464852892195405       0.557276251110295     
  0.353999778632844       0.280511540649932      -0.339563164128616     
  0.144924872844428       0.558852444318196      -0.312195802222099     
 -8.600023176085189E-002 -0.316582851616519       6.476191904621308E-002
 -0.576626080480742      -0.309667293112163       2.861791592536146E-003
 -0.378759312904557      -1.214379311945689E-002 -0.598551999227067     
 -9.067182757243825E-002 -0.455360711806516        1.48611542411476     
  -1.06193337998413       0.666647759597369       0.170648701137201     
 -0.313221739370547      -8.515941305066968E-002 -0.655441145763117     
  0.587692407131938       0.109147605191989       0.101318022096490     
  0.936770849460673      -0.959941693302303      -0.118671988444270     
 -0.390376790605459       0.683651270517694       2.801906420439531E-002
  0.199243147589250       0.569832549341138      -0.684914211784069     
  3.759708452842205E-002 -0.665825387912165       0.300151170953541     
 -0.261169646158082       0.529301159176629       -1.15307442012435     
 -1.528989855272363E-002 -4.561068417822384E-002   1.48706850849464     
  5.922812646347319E-002  -1.10343713184549       0.197982160655326     
 -0.460371445444212      -0.677501076116098       0.673635435296224     
 -8.576480027340866E-002 -2.649079476322863E-002  0.686195874376520     
 -0.364931003908783      -0.888754318826149      -0.122447859779434     
 -0.638204802380948       0.212106664946981       7.976065128818471E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.9728394682488        22.4118455330292        17.1838268228065     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.31573068952527       -1.52457410780490       -11.4198177798919     
**************************************************
     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
--------------------------------------------------
  2.927625852797307E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92793708502590       0.155600684359234       7.896579890310682E-002
  3.536484555516161E-002   8.03542660779085      -2.867957067854019E-002
 -2.720068097658426E-002 -2.973064911872341E-002   7.82180404241959     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.01865199996804       0.736209111121789        1.78858545948698     
   1.09765515896359       0.581351748219291        1.71892862936112     
   5.01045611347171        4.69526267599969        1.80882069592737     
   4.70764147493080       0.386419382617144        5.73727385647277     
  0.982903877688728        4.92156552539479        1.96421930838442     
  0.662662029257459       0.277535690676502        5.69953148778638     
   4.70369585691095        4.32854651486462        5.72396751328040     
  0.880772366500219        4.25747128477045        5.85517490976193     
   6.80708609913945        2.44009298651189        3.72903142450593     
   2.73632903061991        2.43209912702081        3.82255336392109     
   6.72626114461652        6.51172163014223        3.85210724878977     
   2.84262971011937        6.37314979850750        3.74375209104648     
   6.82672940316967        2.49407787640842        7.69342510199659     
   2.83110270828993        2.40044275522021        7.68432536722054     
   6.93686396227819        6.44316757958053        7.60615424028465     
   2.94311895378337        6.34774622331985        7.56648859070608     
   7.11885236424793        2.10191931295533        1.77271553578026     
   6.49744751446080       0.192981623668398        4.14417045324971     
   4.83038815590665        2.86022618901532        3.44006245174407     
   2.37085260740879        2.63020195435779        1.77222690960551     
   3.06222291196543       0.514354454306413        3.54089232149185     
  0.710738333500032        1.92726866224201        4.06129556199617     
   6.50159749746659        6.78014820959696        1.78104397378388     
   7.22694043645905        4.66449464887587        3.49859098199662     
   4.75721911052799        6.09268778102244        4.11693590559618     
   3.23939791495153        6.21301336965352        1.61366323480969     
   2.62874597814201        4.28222721924023        4.07725407987674     
   1.04651451370504        6.78493599613230        3.47608745928139     
   6.44093781041353        2.74498421797912        5.70278233636076     
   6.34796941686050       0.661848718088565        7.42578649001273     
   4.78071327204393        2.70536929087391       0.233534250593194     
   3.05247183780596        2.15998660076753        5.83475103519265     
   3.17163368012348       0.437138700310944       4.402513827086240E-002
  0.924176994332937        1.94451800510755        7.49290285536439     
   7.37733217417580        6.28242758571486        5.57088038355427     
   7.11909872730322        4.50445542127857       7.091867824863782E-002
   5.04343022424160        6.34626459663350        7.07314063921292     
   2.57552409119826        6.67050810885281        5.62289208121789     
   2.78694123168266        4.50178834185552        7.35494297824751     
  0.902274443294344        6.58733145964816       0.109024811600186     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.848863448657     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.873504952233552      -0.565253329959871      -0.224896590828893     
  0.513440602950470      -0.326087715992378       0.549387054434358     
  0.369341239190939      -0.558841493051113      -2.449444263708721E-002
 -0.762854573755749      -0.507983332357895       0.143658847470019     
 -2.035054534343508E-002  -1.61576502716901       -1.25621431225640     
  0.619438215211891      -0.683202147237054      -0.297884461472583     
  3.090025095372617E-002  1.812860674553889E-002 -0.242273280974576     
 -0.407462884457938       2.007117585445631E-002 -0.668635718933169     
 -0.404244360433315       0.972729855457279       0.553174393881624     
  0.801300417948986       -1.24676974375050      -0.983944072658943     
  0.827192505192486       -1.96028062657256       -1.54509079442799     
   1.62281839379255        1.29253209495915       0.406337676158783     
 -0.535324487899913       0.245301129274453      -0.267981680104856     
  4.365557329363996E-002 -0.154969827134184        1.24903595130875     
  -1.40135828613737        1.10102500359808      -0.107708530992831     
  0.221513083653479        2.37160734971338      -0.652610500205247     
 -0.778427459808648       0.201422294428435        1.17474099059983     
 -0.520534572098125        3.36184366319172       8.171554088861592E-002
  0.981988699211707      -0.528515659471492      -0.111762536888487     
  0.283685415754628       0.565751277427636       0.158189856533941     
  0.591091573137585       0.377586742178938      -0.284857014699570     
  0.224736646382458       0.627446128405170      -0.138798110501698     
 -5.285253534901160E-002 -0.339742102733308       0.223896306890081     
 -0.585393383593843      -0.624248060758819      -2.710821634680151E-003
 -0.317680468552993      -1.247571871410869E-002 -0.717267064826084     
 -0.159713631726830      -0.312123867174795        1.80596318884058     
 -0.939268769389029       0.926781202143297       2.269425152017083E-002
 -0.542049288801358      -0.231062599023144       -1.03091596258704     
  0.662508083663672      -5.324016031435095E-002 -0.105188496579421     
   1.22636264682410      -0.799724549560302      -5.651187817143681E-002
 -0.153408425621410       0.738391927087283       0.128023881738817     
  0.202908502225288       0.559277027575420       -1.01309095394651     
  1.401853500351269E-002 -0.839353161447928       0.425200470264786     
 -0.244368330425240       0.617831570917974       -1.20275045724815     
  0.333450567960407      -0.225929914641651        2.30765528943182     
  0.201076458098860      -0.979510019138111       0.290143756184427     
 -0.188448146772972      -0.620312704715980       0.645212310934039     
 -0.173709020451171       0.121008888804914        1.04416333294660     
 -0.516625668768695       -1.16451442499981      -0.171725685962064     
 -0.161144627008523       0.218311090201472      -9.775785199740322E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.7373499602825        26.6757179610054        14.7975787166207     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.55824649162951       -2.12968544389285       -9.08519530624128     
**************************************************
     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
--------------------------------------------------
  2.927625852797307E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92522757204821       0.173646695025856       6.666344546865828E-002
  3.537332288922350E-002   8.04475490793642      -1.929972454936870E-002
 -2.723459388070786E-002 -2.976771630295544E-002   7.83155600748139     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.02315718082077       0.760179999990299        1.77951009061207     
   1.09510071588998       0.581218363439938        1.71847095278447     
   5.00891030765705        4.70397201040857        1.79767560912018     
   4.70006606343881       0.399959842179600        5.72863565969053     
  0.980664819815686        4.93057575882653        1.96676920107348     
  0.675699971015286       0.295947705318164        5.70038154454028     
   4.69641964676121        4.34178970681412        5.72901857059940     
  0.866554001734815        4.26370064244951        5.87030713605827     
   6.80331219828724        2.47651365666897        3.75191618810361     
   2.75188421336641        2.45516025372820        3.79247375196538     
   6.71917168898778        6.50123440020344        3.86394129285575     
   2.84520518133782        6.40437744720403        3.75045991847153     
   6.82359065360674        2.52146508409003        7.67476785100883     
   2.81522091755385        2.43884745658704        7.67598309398209     
   6.93204262534795        6.50469287951675        7.60843287232322     
   2.95644810710550        6.36177688628274        7.57319222629888     
   7.15157645427054        2.11983237226121        1.76052840094471     
   6.54152936784710       0.183616016603384        4.13372255622140     
   4.81130839355113        2.87066700066750        3.42877503413020     
   2.38912501738322        2.64774707947081        1.80177576716919     
   3.03807303140357       0.520161381096766        3.51196806768993     
  0.713713481030196        1.93645766542796        4.05204888187883     
   6.47911433723517        6.79013720445462        1.75650493963173     
   7.22048540136996        4.67994133422342        3.49046437818977     
   4.74199335134352        6.09978378708312        4.11962214102594     
   3.23159438262721        6.19024054799927        1.60777160094788     
   2.57587484681655        4.29507685556051        4.11310708072478     
   1.05142982744254        6.79561396289106        3.50432933248744     
   6.44388392538720        2.77252475349807        5.72479165234902     
   6.30401094436257       0.669041736848653        7.41668852122743     
   4.74815288679535        2.73908770166502       0.210663173967638     
   3.03858405639921        2.18054419438849        5.83135263240000     
   3.14358576340822       0.430745007809629        7.84737528916922     
  0.913720944467297        1.96315164353523        7.48821532317777     
   7.35136949527211        6.30832083255445        5.57938357920457     
   7.05315754557756        4.48934391853719        7.86240518748348     
   5.01347437134686        6.35773074148344        7.08315723302916     
   2.57627784884308        6.66065840381087        5.63530119278349     
   2.77882857320179        4.50538568361681        7.36546901679626     
  0.862575486825896        6.61131607849367       0.138010848102460     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.801870763215     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.816349566570396      -0.526108985227125      -0.339218765715406     
  0.609601609435415      -0.231817707966772       0.618585551670250     
  0.407558203856978      -0.495656197943750      -0.148813422768451     
 -0.712020721999677      -0.568924319961077       0.132395540633982     
  2.592247897382235E-002  -1.56584151051207       -1.14427429118418     
  0.597820570576197      -0.809505119661095      -0.454143957942499     
 -0.100036156298833       0.129746000896066      -0.129186097670856     
 -0.355315154418523       6.630627718478796E-002 -0.741292043449849     
 -0.252104827240874       0.729052618993277       0.105548890648595     
  0.456523235149598       -1.18268530816599      -0.636691120022040     
  0.698707918406207       -1.39008472465371       -1.63965502868940     
   1.47344884799321        1.02583765081957       0.383924421771484     
 -0.706072436826289       5.478281044595035E-002  0.110876579676710     
  0.167019319414799      -0.472855216777751        1.47155174361619     
  -1.89596407559584       0.615969641460104      -0.126480313531629     
  3.045306730838262E-002   2.24733688184683      -0.663330450608478     
  -1.18160919693727       0.325788718221310       0.963786505941559     
 -0.806614824834548        3.46323761033935       0.127149630427723     
   1.07382074526147      -0.512585497229569       3.042336814710192E-002
  0.128739171771490       0.575759746699472      -0.237464196453233     
  0.767663870984996       0.393694164123141      -0.197141257931497     
  0.247199395909972       0.600453131381914       5.229319603458850E-002
 -3.129110559203884E-002 -0.319745423948478       0.324172388257536     
 -0.591503913518758      -0.788492748489659       4.175098491577062E-002
 -0.189172588909210       3.684795396078893E-002 -0.739312525229435     
 -0.266370520359470      -0.124471513807856        1.86619451028370     
 -0.662572043750272       0.826404393541696      -0.200312689191079     
 -0.610110446704561      -0.304681431292014       -1.18682245003626     
  0.623964745191198      -0.126867388792737      -0.296443454717522     
   1.38438266736800      -0.561097924971207       2.760026307700901E-002
  8.948990696479094E-002  0.635781088243114       0.195034733273879     
  0.255052101726217       0.452158009660945       -1.18297491625070     
 -2.885593458898652E-002 -0.862791219379374       0.519009555551915     
 -0.100331991141335       0.618313207797045       -1.09729988627869     
  0.481715642935871      -0.293935137383875        2.50697147873280     
  0.293087412824748      -0.734220548089827       0.398436483778542     
  7.064339621658682E-002 -0.506556660982441       0.581328379007197     
 -0.235442217164946       0.307077000292466        1.05460798040395     
 -0.611452103922687      -0.977454216173547      -0.167869463448088     
  0.303674507855163       0.239197384551611      -0.186408326874363     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.3074103094671        21.4998074477943        11.0964825356810     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.2342435412831       -3.29849176692239       -7.83168240681493     
**************************************************
     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
--------------------------------------------------
  2.927625852797307E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92980752728289       0.298837327724191      -6.801480459596056E-002
  3.544060047105103E-002   8.13464729938288       7.525437823203120E-002
 -2.765778717761072E-002 -3.023027131875475E-002   7.95324910197194     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.05183437233330       0.936422329972547        1.70343769208953     
   1.03196949633473       0.579371499671519        1.77009137439601     
   5.05957045330272        4.70177203770789        1.68740976169443     
   4.63287447588495       0.434122802785483        5.64064976715179     
  0.999470052225486        4.88294361766225        1.87293682118541     
  0.782905106278665       0.395932580431864        5.66501646076158     
   4.59992496464804        4.40031779202467        5.74509119106253     
  0.644864347248441        4.33498233476635        5.94884819923520     
   6.83952652820935        2.63585076961507        3.73852712315856     
   2.87145900295689        2.67016043374974        3.57971607347861     
   6.80770724880211        6.68032398537766        3.80889050369889     
   2.89431663270943        6.69748086166491        3.77595085719418     
   6.73726519230679        2.69008619746361        7.71354252618009     
   2.77135858968068        2.58194520493659        7.75016023923166     
   6.64632072053559        6.88200633460695        7.85016210429067     
   2.85373011733610        6.72194439324424        7.88136480843219     
   6.96105462590255        2.37857296884020        1.68059684383495     
   6.37862472213368       0.765451660806980        4.02839660580803     
   4.87952303537419        2.91966895458639        3.36502915012717     
   2.57937035573302        3.02509944534211        1.72576785490888     
   3.21866985751454       0.669285814040878        3.21133852136685     
  0.812998299882973        2.14500031452296        4.00725416773981     
   6.36986129771410        6.91026250046036        1.81844070184872     
   6.91530392387964        4.60072564191143        3.55950566300710     
   4.81308012953063        6.39569898983264        4.22072996017394     
   3.10166809856579        6.24482896958042        1.91407148226707     
   2.51859225845801        4.50582874447835        4.01659713842924     
  0.787498070549220        6.94064544680719        3.43204169891976     
   6.52253867934139        3.06685393180126        5.71841150026704     
   6.56386356541880       0.852602901559265        7.35603772286459     
   4.85533659978842        2.89020689680549        7.85120375827546     
   3.37486642676896        2.26967718991851        5.47194407811419     
   3.06895004337067       0.797983375237273       0.128288821685060     
  0.817508716734036        2.24684462421600        7.29295199988494     
   7.19029682768750        6.71330406778544        5.72716069819703     
   7.07490213756315        4.71337641293850       0.167562843418033     
   4.72700979540220        6.37518468960655        7.46281183182012     
   2.65907648595488        7.23456609016336        5.55946792864629     
   2.44742632079733        4.62815178670397        7.46787509041575     
  0.973351938113029        6.99924310893945       0.243839210546035     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.165298828266     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.825483819688313      -0.798048876658538       0.507155794193400     
  0.442319904982743       0.670129734016653      -7.223404415341483E-002
 -0.228928182919131       0.655228507699821       0.633519027113263     
   1.24713760832039      -0.523532949951228      -8.572191923589263E-002
  6.022821755206190E-002 -0.273028159801336      -7.739206503969311E-002
  -1.52785604199804      -8.051634673984244E-002  0.403359179334021     
 -0.123253427311669       0.819453410554296      -0.551138626679129     
 -0.287849402540412       5.875649004497420E-002 -0.703283527939813     
  -1.20277615597263       0.941873454884284       8.436533156331665E-002
  0.285048637387774       -1.05921083617842       0.825171056893864     
 -0.909638325788143       0.829414774343874       7.288811244274698E-002
  0.334194138267433      -0.288228529370357      -0.625537985384237     
   1.27027509685423       0.505903511278045       -1.23543867011213     
 -2.747662200931323E-002   1.00567050797232      -0.593067727972627     
   1.15727621029923      -0.293750592651525       -1.53915165419471     
  0.155257680932806      -0.366660624230489      -0.472733681483535     
  0.543613576606313      -0.161040814514147      -1.001029644916001E-002
  0.690970065232611      -0.155164985676227      -0.486133416578245     
 -0.181726206865254       0.307174347443708      -0.430884198525556     
 -0.419901940428502       1.657191504794277E-002  0.874106212051090     
 -0.654607175572234       0.274931406889607       1.802561411754431E-002
  0.575518518303870      -0.113709693765870      -5.579050801674536E-002
  7.181669207249225E-002  0.149595884792303        1.26875278484331     
   1.01519319526236       0.615772465214106      -0.518418988272681     
  6.279579190321870E-002 -8.904975615526943E-003 -0.200207031981082     
  2.965210287128846E-002 -5.562652356334272E-002 -0.113947348640466     
 -0.354780557299968       0.316247961579948       0.710412901009098     
  0.619178595543156      -0.388723541269616       6.938987449531216E-002
  0.480978598807691       0.199154753060845       0.618308748131053     
 -0.365674760522385      -0.906186790907184       0.391323338802301     
 -0.814979890744917       0.457148968172339       0.689366593982377     
  -1.30215818300876       0.991865682271424       0.310550092763229     
  0.223565156930181       -1.61829808870821      -0.118031050441901     
 -3.816233641980358E-003  6.265722042654118E-002  0.304369185013398     
  0.425226392923077      -0.519705294741940       4.221594215563810E-002
  0.145418325279463      -0.213979082203545      -0.438896047361790     
 -0.163750269670869       0.172938244062913      -3.164897913311494E-002
 -0.170246362013535      -0.450855321912406        1.07973152682428     
  0.198927427583050      -0.439101676515068      -0.391552231449221     
 -0.426805603199872      -0.378598652420990      -0.121754015908203     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.6941924727496       -24.4644679878729       -23.0466672741376     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.1675433174534       -5.42417308400097        1.76801445253195     
**************************************************
     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
--------------------------------------------------
  2.927625852797307E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92984246202756       0.300788057096856      -7.963608258110262E-002
  3.543175885957453E-002   8.13769147718900       8.166947825354026E-002
 -2.768355708848621E-002 -3.025843812011916E-002   7.96065947501399     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.05018101587594       0.938952765224008        1.70479793573665     
   1.02889963203532       0.581411203979866        1.77474898156768     
   5.06242376822411        4.69597371656777        1.68537499896344     
   4.63767087592014       0.428947716007019        5.63091980085681     
   1.00091447117346        4.86933214927062        1.86058047186080     
  0.773557549936455       0.401118801937051        5.66136066976876     
   4.59264649993556        4.40125937574694        5.73614502186330     
  0.621559220129032        4.34028689816520        5.94339772740356     
   6.82949469707878        2.62612386470691        3.71840129881294     
   2.87595526948858        2.67938847787792        3.57767916196352     
   6.80506736646351        6.72281173334026        3.80586567193476     
   2.89013420709394        6.69189009424003        3.75490761465381     
   6.75334771097513        2.69741027646148        7.71182104517127     
   2.77130625992445        2.59012079924302        7.74426334237193     
   6.65803961700721        6.87504726497370        7.86098402956002     
   2.81919298852685        6.73464162986711        7.91384488558463     
   6.99726716837486        2.36791853695594        1.67082839216360     
   6.39264516551118       0.775784767664028        3.98800126225794     
   4.85735899141170        2.94694540850090        3.33174935737123     
   2.57937951997657        3.02580393927662        1.74728887191262     
   3.19657808308785       0.689992355779509        3.21804672752823     
  0.818650559098197        2.12543885708707        4.00079189340339     
   6.36899693378919        6.95309487148606        1.85537834162797     
   6.94201598247063        4.63522561710790        3.54344232867519     
   4.81137569121900        6.43112576738422        4.26597663515011     
   3.11944120477445        6.27748879605489        1.88005405827349     
   2.54673301645447        4.51094557379966        4.02396887580340     
  0.778343578264965        6.96190065037087        3.46201027473272     
   6.51547666162256        3.10342076556922        5.73801630899097     
   6.56330491698559       0.862934036858006        7.35905096277294     
   4.82822747543693        2.87075875446682        7.83544925216952     
   3.36655955452384        2.28017592326598        5.51442026749142     
   3.05619722643758       0.820347116776265       0.134252510616446     
  0.816388967323761        2.25061528033700        7.32221884843129     
   7.18248063891724        6.73956973930689        5.68699544367963     
   7.10713612936034        4.74812416295666       0.187591231369792     
   4.67094369892333        6.40203308889420        7.49130841697236     
   2.69102174999369        7.28741929266001        5.55116091268615     
   2.45905068900663        4.62916518106096        7.46023713649075     
   1.00461782063972        6.99311914152182       0.230817302215653     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.237229625003     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.878162145611159      -0.784480264837927       0.264226386436724     
  0.462788499415917       0.782476789663666      -1.364351627046254E-002
 -0.194926180035699       0.832374931234774       0.429502372295119     
   1.15387425850589      -0.422982148174154       0.102861802277327     
  5.009798316022338E-003 -0.265733501900104       0.155840368669733     
  -1.23204460516608      -0.118213690242101       0.370238944098397     
 -0.307308661542793       0.937780428583140      -0.327423542255888     
 -0.135526298815065       4.719383480360720E-002 -0.710784322509743     
 -0.778155818475677        1.39984710409839       0.156667632322907     
  0.145648440621132       -1.27961200193916        1.13427630338780     
 -0.939281770340346       0.575300497194829      -0.111587107100368     
  0.369839390654091       6.991823470206859E-002  2.995944232326198E-002
  0.816332006693165       0.360828867116526       -1.10056990990091     
 -1.385130020294911E-002   1.00304649917226      -0.517796078454349     
  0.740046246776666      -0.115785268043763       -1.35573814857106     
   1.00409466741611      -0.422589823574129      -0.852332141647401     
  0.245326256641250      -7.837642010008718E-003 -0.359871301797662     
  0.445646503128665      -0.343036157956468      -0.266256522475166     
  2.898429331005123E-002  0.144165961850720      -0.200941805095373     
 -0.486550430164445       0.146791252529143       0.453556193920531     
 -0.440963448862802       0.299841822199665      -0.112473581061511     
  0.517851372002702       6.321539857567107E-002 -1.199854241013219E-003
  9.409053774050158E-002  3.162190028252333E-002   1.02229572657874     
  0.866883708333443       0.443257311672024      -0.488125720271568     
  8.197066269868233E-002 -9.226610752209050E-002 -0.527807524362035     
 -7.486926790198545E-002 -0.193596497210045       0.112999947103473     
 -0.470924418677257       0.386580097496888       0.599928050169560     
  0.833760713191932      -0.477175433067913      -0.118328546236631     
  0.660476697094076       0.107885434954028       0.643358006900377     
 -0.241490595324738      -0.995072576831693       0.333015551904499     
 -0.338211204250345       0.659271593370539       0.922442479197323     
  -1.22992992267881       0.961352285924815      -0.111165354669080     
  0.180321447393551       -1.75877329540932      -5.010319204659935E-002
  3.023932766807010E-002  0.147791796513359       0.184568901197917     
  0.497286964904219      -0.558723192849546       0.308490647020415     
 -6.349238295332840E-002 -0.271934278073240      -0.542491744407828     
  0.154925409554455       0.124727503260682      -6.006221613258701E-002
 -0.581060166606778      -0.640285144894972        1.00500612424457     
 -3.768108172777222E-002 -0.481980751847276      -0.364701897835872     
 -0.856978527587955      -0.289678812555818      -2.232480231270351E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.2721800964129       -25.4889701808739       -23.2526923070443     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.0069539721838       -5.09378915105435        1.74775066640012     
**************************************************
     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
--------------------------------------------------
  2.927625852797307E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93043589318345       0.300014810283968      -9.042914338378136E-002
  3.542173114313223E-002   8.14029862202878       8.787309077279296E-002
 -2.770661511545310E-002 -3.028364080197943E-002   7.96729002109057     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.04722074059377       0.938290905006991        1.70690915024184     
   1.02748696719614       0.583515355958477        1.77871310423716     
   5.06502554773951        4.68993878022885        1.68412214797993     
   4.64458770299740       0.421606738228057        5.62153931632366     
   1.00202892347651        4.85451809670295        1.84860860194092     
  0.762333230100511       0.405792274718526        5.65760001081765     
   4.58663410278390        4.40221026359351        5.72605119670524     
  0.598846089411562        4.34419290208049        5.93631833329111     
   6.81891257405919        2.62011882871860        3.69948863913760     
   2.88045456761894        2.68052996127813        3.57998228283548     
   6.79847651167533        6.76296655735849        3.80287133105119     
   2.88638885959113        6.68643440924890        3.73262075394100     
   6.77331879862387        2.70452719441157        7.70494336308360     
   2.76969292466742        2.60078168692630        7.73571112357514     
   6.67314121669069        6.86503639353446        7.86420572139719     
   2.78859475332825        6.74421878473233        7.94211631612838     
   7.03716496434242        2.35296217270824        1.66205112673179     
   6.41342582542307       0.782248930654267        3.94824620495290     
   4.84555941507624        2.97282679818578        3.29663130336582     
   2.57361202151015        3.02996276235124        1.77188534894812     
   3.16670470693652       0.710051908694962        3.22442476395284     
  0.824421682415186        2.10954530298477        3.99305625050109     
   6.36703535914665        6.99192766345092        1.89948787930261     
   6.97782524684054        4.66952769869997        3.52071040843592     
   4.81150589790511        6.46568487503290        4.30710039599438     
   3.13659341997794        6.30715167258842        1.84888404274605     
   2.56394808258491        4.52118877973462        4.04271940464661     
  0.782460976161932        6.97293747644485        3.49133958737220     
   6.51665717998117        3.13491440348335        5.76426109820148     
   6.56192428494486       0.847755570149758        7.36956608520776     
   4.79542076243120        2.85810589791946        7.83127633373308     
   3.34179244224465        2.30287069017156        5.55851790648372     
   3.04579025489367       0.814551597124463       0.141254659578273     
  0.813681898008141        2.25812899288310        7.35432226879666     
   7.18121682736108        6.75563426833785        5.66077035512386     
   7.13678314338110        4.78213945674721       0.201838026116077     
   4.62164726545466        6.42844893185301        7.51901320513024     
   2.71503079795807        7.33353982187495        5.55328586740526     
   2.47172848771501        4.61773339484959        7.44858847900461     
   1.01858829670793        6.98027375263602       0.219008530017534     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.246034457792     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.927211121741890      -0.754004494554965      -1.684902356040511E-002
  0.481575751881913       0.793445628061418       7.492277397660380E-003
 -0.189569944290507        1.02848550436987       0.198970111632112     
  0.927392491610891      -0.232437568772446       0.319587388239653     
  5.534802063926967E-003 -0.236415309537112       0.405287636561454     
 -0.907312615051888      -0.178050975555808       0.350118655434223     
 -0.530278262230816        1.05072081146087      -8.979218294901052E-002
  0.106778229697285       0.100134479746001      -0.757018940621442     
 -0.300553596555179        1.76048714259888       0.196935504127138     
 -0.116966265129169       -1.22310440067232        1.39696710770206     
 -0.794836600303656       0.301926929925997      -0.195228470624964     
  0.324412385907549       0.345224854093426       0.675124083589713     
  0.351556386583801       2.517114241612936E-002 -0.766795539876403     
  3.536748306702123E-002  0.655630254823222      -0.346053952333512     
  0.397847039065903       5.965086194685174E-002  -1.05388538062402     
   1.81040498388773      -0.390150128165187       -1.25392627805071     
 -6.965423701436753E-002  0.189701679871664      -0.775977859124828     
  0.173854502381195      -0.551601967776213       2.925247279205782E-003
  0.178343794535886      -6.206486815095724E-002  0.107650641491549     
 -0.493711072068560       0.186281388523720      -1.054498271945283E-002
 -0.150989119303004       0.292786033503366      -0.186718400335104     
  0.387565044960897       0.202228003812640       8.467143244038139E-002
  8.706925022201423E-002 -7.732252666432028E-002  0.385666500199391     
  0.660709501452247       0.277843645050838      -0.400908084132017     
  9.723405877027803E-002 -0.187461863874951      -0.813457043691763     
 -0.158072633353690      -0.352382092055272       0.448409298764407     
 -0.478246206454278       0.337844504851470       0.441372727811076     
  0.909721196270118      -0.497827058248129      -0.271845838649500     
  0.730450398219428       6.503373794646495E-003  0.590837843321363     
 -0.166044733413801      -0.807272551401443       0.256541330262831     
  0.215519962639059       0.770959213979789        1.04388497094886     
 -0.976066695510593       0.715921492583281      -0.447411946831123     
  8.914854580434926E-002  -1.40209550514150      -4.916615936132888E-002
  3.780252895029567E-002  0.158809180851220       4.965470031020840E-002
  0.489514058163132      -0.551553508617975       0.621358607055622     
 -0.302624607328114      -0.336244881279423      -0.645687699329033     
  0.700197181685619       4.641924606953395E-002 -0.147984147837055     
 -0.903617013513498      -0.799649907254600       0.818840854497875     
 -0.209228612460950      -0.453852401569537      -0.302744166456088     
  -1.48557505206733      -0.197001620237253       0.122302698783114     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.40684609639444       -28.1077398995350       -23.1217762716127     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.0690406889952       -5.24342861807759        2.51408623672792     
**************************************************
     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
--------------------------------------------------
  3.049284249996799E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93092434645484       0.299336544095354      -0.101498869613447     
  3.541891101316658E-002   8.14375886413165       9.307592889840612E-002
 -2.772746603507249E-002 -3.030643109077717E-002   7.97328589330829     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.04207097040681       0.937768642632658        1.70948387019816     
   1.02683646182804       0.587036729687159        1.78226751553507     
   5.06769832389412        4.68707719154888        1.68214717704174     
   4.65246298170273       0.413156569182477        5.61228047480438     
   1.00344272972349        4.84011034057418        1.83702146017215     
  0.749165507003160       0.410327663833353        5.65402710015491     
   4.58054838494834        4.40599296055155        5.71441018297086     
  0.576578849378625        4.34830366787264        5.92633374223862     
   6.80598226118684        2.62177836726470        3.68204176450130     
   2.88319917224891        2.67570808023232        3.58858629908012     
   6.78799648322742        6.80296842177189        3.79833643548699     
   2.88346394807665        6.68345551211230        3.71330031677918     
   6.79455338000913        2.71179534136941        7.69326559836169     
   2.76732867931189        2.61395869395589        7.72452043625938     
   6.68736120696557        6.85508007647912        7.86073023332120     
   2.76485907415121        6.75124386896909        7.96315203051167     
   7.07580234556496        2.34068855025221        1.64696903046779     
   6.43956210176400       0.786805225997355        3.91006717854534     
   4.84607824650551        2.99527292060694        3.26141991008983     
   2.56326689005305        3.04030312540980        1.79247159147007     
   3.13397203765751       0.732270250758969        3.22822637218793     
  0.830910376973467        2.09616782146413        3.98599265554441     
   6.36386470783761        7.02841468410079        1.94096176822562     
   7.02048170316298        4.70802873498497        3.48834953154077     
   4.81394905011067        6.49653051793705        4.33834939999374     
   3.15396648637465        6.32961271612767        1.82395979922120     
   2.57518017047596        4.54019523327106        4.06639238173408     
  0.798965268258781        6.97882920194010        3.51626021206732     
   6.52847691554142        3.16574630879976        5.79393221446933     
   6.55675723882294       0.814691503850020        7.38390536599989     
   4.76151956105682        2.85441084146070        7.84038846825902     
   3.30167458495921        2.33342790585287        5.59864881220414     
   3.03885763208954       0.788088727451300       0.146036781810706     
  0.807538564655720        2.26826823929382        7.38811821178182     
   7.18460440788754        6.76040297165895        5.64656898101317     
   7.16145272572446        4.81795056961749       0.209805985955004     
   4.58405228698056        6.45522907165192        7.54216080496650     
   2.72697460158222        7.36997105944833        5.56853702437500     
   2.48249277574761        4.59883456001926        7.43576942822441     
   1.00413372351833        6.96330201647159       0.208515619987296     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.197409388158     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.942084963754914      -0.722376959920292      -0.346371800885553     
  0.491603589473744       0.722412798941830      -2.392049941787956E-002
 -0.195300628889012        1.21206160072201      -3.967742073587986E-002
  0.609749213734742      -6.557792744052723E-002  0.580174638361072     
  1.788930457313025E-002 -0.160367226553349       0.643364801728060     
 -0.595168271277177      -0.269310561856972       0.352112003717386     
 -0.761592185429809        1.14135827708438       0.146850887238068     
  0.418237647270090       0.229127719386437      -0.806400463227130     
  0.236348485114343        1.98477226967867       0.165464726807426     
 -0.456338898400672      -0.914998103092824        1.48092519056387     
 -0.465579821333958      -1.671404616025337E-002 -0.142674461176011     
  0.212716132272787       0.514027165448338        1.18785854721768     
 -5.448592836768112E-002 -0.339049949344135      -0.283066718705090     
  5.811798457674177E-002  0.140447388578911      -0.109153989361665     
  0.191529864154948       0.270314046041362      -0.792314468894999     
   2.13768734325863      -0.247932145764306       -1.56197796089059     
 -0.365856880987836       0.393485172380444       -1.08284262827228     
 -8.747822586270601E-002 -0.727560962324188       0.287072858072490     
  0.257038307581460      -0.263731782820570       0.451009764627837     
 -0.423519284630378       0.114470911581267      -0.362724454798374     
  0.162837468047341       0.211470157100642      -0.184602278182354     
  0.145929485768291       0.331121065091338       0.172076264129521     
  2.605568241320545E-002 -0.154074975033805      -0.256579407677600     
  0.415318351814419       0.108993654922931      -0.245597700108726     
  7.796923367037237E-002 -0.258928051856761      -0.997676067116878     
 -0.225813010063393      -0.468369509275077       0.748382147018564     
 -0.406256697483459       0.164715246110027       0.287446683949497     
  0.853731637250691      -0.467816750544805      -0.370473037425025     
  0.644998782690128      -9.918784290942440E-002  0.428080047322459     
 -0.153216379903789      -0.542538165578305       0.146502357548063     
  0.731246875916098       0.806256790289060        1.02594789658103     
 -0.617446964832533       0.371506296844844      -0.670219034769739     
 -2.224178621367192E-002 -0.799318311522534      -8.690759487861441E-002
  8.174174353379574E-002  0.118870660231618      -8.622485750615351E-002
  0.416207750040876      -0.497201870149700       0.757734569657475     
 -0.559494732312795      -0.375975247287660      -0.745968216819888     
   1.18061273425651      -6.149456800784058E-002 -0.275195946586676     
  -1.04732235967964      -0.882432515334804       0.607626780673303     
 -0.296294658331631      -0.332898327409520      -0.238107745076628     
  -1.65891146098404      -0.146768072631451       0.237741342173245     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.25674076455468       -30.9573806665442       -22.8626051318517     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.8103999464335       -5.43800257696141        4.24885067535284     
**************************************************
     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
--------------------------------------------------
  3.049284249996799E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93232443196867       0.298517139580217      -0.113600039043314     
  3.541830132572274E-002   8.14647989394019       9.670266618597147E-002
 -2.774750118689155E-002 -3.032832973621936E-002   7.97904718404873     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.03663667788162       0.935493507329115        1.70966090595914     
   1.02775346886049       0.591466972576967        1.78480326518696     
   5.06950270970347        4.68523295786600        1.67814608768261     
   4.66140203983286       0.404262026303268        5.60350763506337     
   1.00544353146380        4.82593859950537        1.82669150273264     
  0.734107576720474       0.414009571683970        5.65147086963006     
   4.57432374139426        4.41212341242425        5.70160936144261     
  0.555566702641663        4.35198037667375        5.91436523047491     
   6.79465981188069        2.63218805540402        3.66348410573445     
   2.88254395027278        2.66721352402573        3.60066187626423     
   6.77711111732284        6.84096651300801        3.79171473650162     
   2.88100451866799        6.68321232516552        3.69732127992189     
   6.81569692244531        2.71874195164504        7.67864872055083     
   2.76613133603780        2.62673966616431        7.71113290310308     
   6.70253205633400        6.84566258834206        7.85131132446923     
   2.74957012854496        6.75490280691458        7.97551557957377     
   7.10908624515421        2.33404901513829        1.62127224486811     
   6.46420387960363       0.785366362986195        3.87509477813402     
   4.85609885125781        3.01155752372519        3.22955547272701     
   2.54845268143933        3.05524503474620        1.80492162458582     
   3.10721138899008       0.756479983769133        3.22911579421136     
  0.837167821367153        2.09049182517472        3.98207360563806     
   6.36012389286262        7.06336689764236        1.97064524881920     
   7.06842014446105        4.74454892718396        3.44833539721290     
   4.82129654755708        6.52455354300240        4.35373628834944     
   3.16830487500783        6.34299461352988        1.81400097164772     
   2.57690586641238        4.56420863579874        4.09018088565505     
  0.829227819073306        6.98275919687093        3.53249742313892     
   6.55128044164427        3.19224523302803        5.82422702231523     
   6.54668601259796       0.767719535421831        7.40105834300079     
   4.73955099001478        2.86213339965213        7.86498184307991     
   3.25449497524127        2.36598642516795        5.62599037037833     
   3.03414220816575       0.754433027458308       0.150158891176460     
  0.798709067874617        2.28069112206668        7.42221290907971     
   7.19489361415960        6.75839147776425        5.64182182955607     
   7.17970367084162        4.85130548205118       0.205555968076427     
   4.56761466362149        6.47771034131780        7.55600811411733     
   2.72703936878931        7.39472108318370        5.59082759166885     
   2.48652236350878        4.57740537124354        7.42068445351784     
  0.958562471893240        6.94573534842851       0.200676740764305     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.167411735951     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.905505934341336      -0.650019470123733      -0.639719360759326     
  0.453542218737321       0.633228527881022      -8.836919582008608E-002
 -0.164162532260159        1.36131838689428      -0.256736525190834     
  0.299372399253790       5.058493311659571E-002  0.813881789196675     
 -7.273614678349165E-004 -5.214619433311616E-002  0.819668625895548     
 -0.350201950632879      -0.345401766031218       0.375082379505797     
 -0.925131682697306        1.16850565799677       0.334187512154164     
  0.748842483574764       0.396369344687915      -0.847036783213462     
  0.727627263525197        1.96691792678523       8.734138366088956E-002
 -0.760890497392077      -0.452522178321678        1.39253673261855     
 -3.972220829023404E-002 -0.316794476447686      -2.205031273358510E-002
  8.711187079010589E-002  0.588788857700597        1.57997661385443     
 -0.357034286680874      -0.608943583834212       0.276958618166322     
  1.252156480276207E-002 -0.293668213357390       0.147898949711871     
  0.103082257531550       0.472449268368662      -0.602688713470700     
   1.83090071165372      -8.328922352252589E-002  -1.68321653101844     
 -0.608257531940901       0.558047858893246       -1.14430918845828     
 -0.273022596826180      -0.732661104018845       0.548957554452238     
  0.289013032450934      -0.412970857310639       0.786146877493345     
 -0.263731329099441      -3.820059063748913E-002 -0.528796749375016     
  0.440368946017887       3.647559761754963E-002 -0.132873947284477     
 -0.179534690740790       0.408162623845280       0.252309772949104     
 -4.116210013455176E-002 -0.246946427844935      -0.746511515286762     
  0.131168147084052      -2.218208123043140E-002 -4.875694148767450E-002
 -2.470600636856338E-002 -0.345620955097789       -1.05797969723125     
 -0.273091492559961      -0.523734515722386       0.789683917935469     
 -0.256286887270991      -4.898110468308146E-002  0.162439090281097     
  0.671702993352945      -0.407454494930226      -0.411549768581818     
  0.359535773887416      -0.192846195216418       8.236996042064658E-002
 -0.203757740516986      -0.366668984136872      -1.712122958095184E-002
   1.08300887725221       0.775430950036396       0.858166861839420     
 -0.207298035629477       3.375787015625025E-002 -0.758054614091128     
 -0.112444618984151      -0.227273144917040      -0.149141477999632     
  0.170111249290049       2.010894438642804E-002 -0.237645341849810     
  0.281778995981021      -0.415213398000957       0.664094972174874     
 -0.807039813382444      -0.308109194096573      -0.791604886235649     
   1.39037672944500      -0.178769499248257      -0.365488957512024     
  -1.00483282278897      -0.899315460895913       0.428884995656308     
 -0.269380266334446      -0.136892591673427      -0.160603097146470     
  -1.02974197223866      -0.149405813309271       0.280609092263409     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.9348934934265       -31.9402006759009       -22.0267337813595     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.8584604911381       -5.16829667690129        6.69333503815512     
**************************************************
     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
--------------------------------------------------
  3.049284249996799E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93248569167015       0.298872045602322      -0.127720814415909     
  3.542149009588106E-002   8.14903698468212       9.902396430495174E-002
 -2.776786625353579E-002 -3.035058898227467E-002   7.98490334480838     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.02918239732305       0.932804150456269        1.70705880910022     
   1.02880774578310       0.597962591764713        1.78668965027184     
   5.06977573949689        4.68590814256933        1.67230802728444     
   4.67065248765601       0.396950699540287        5.59558633672293     
   1.00668515052779        4.81118442812602        1.81775544322421     
  0.718125058473908       0.417696885469396        5.65013740567669     
   4.56499481954130        4.42089332159427        5.68846888667413     
  0.534981303059673        4.35631652649633        5.90038322200318     
   6.78550136487651        2.65183434364704        3.64387601100378     
   2.87891064291250        2.65714048635462        3.61734256241593     
   6.76377524701370        6.87892191422214        3.78260578637532     
   2.87715234334311        6.68559082950363        3.68626049781392     
   6.83168834455681        2.72661259266411        7.66138028069445     
   2.76588923134092        2.63849812067815        7.69637899907844     
   6.71649566378826        6.83914666330374        7.83749750854629     
   2.74094554594049        6.75923554859376        7.97733539802302     
   7.13702650775390        2.33625731227402        1.58429384786516     
   6.48415592476113       0.777732945880226        3.84525450015252     
   4.87359304423353        3.02064923686211        3.20815561420801     
   2.52825246392136        3.06681129870863        1.80878666023278     
   3.08233474642109       0.781662760695952        3.22606974826973     
  0.838873330492872        2.09459581337093        3.98492958347906     
   6.35971869483377        7.09635629412389        1.98502019645928     
   7.11923854019010        4.77884477078412        3.40262303965526     
   4.82923059878441        6.54957942476872        4.35417883487044     
   3.17833515305273        6.34835764000801        1.81977665163959     
   2.57551788310548        4.59217993876219        4.11618919937135     
  0.868474892017169        6.98286564386373        3.54037767429460     
   6.57593921941784        3.21346835634903        5.84987776879688     
   6.52897535521843       0.709971416078458        7.41491212617565     
   4.73439640282779        2.87970110535604        7.89896176743592     
   3.20677128225535        2.39736014130176        5.64097842785026     
   3.02777189403618       0.717693463893032       0.151248001580756     
  0.790088642404225        2.29559183496945        7.45419039525203     
   7.20753911588124        6.75309993477519        5.64419360814889     
   7.18456599342661        4.88536578653774       0.186342364572897     
   4.57329145034536        6.49336351148554        7.56536964205968     
   2.71785102338717        7.40628818974710        5.61534302618803     
   2.48616886199901        4.55725159155036        7.40358899615495     
  0.889610773379368        6.92612629454248       0.201230490558226     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.149853153278     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.835013389033621      -0.538634658476631      -0.873397458277507     
  0.390126847735337       0.537269556980223      -0.169233920536683     
 -0.127861558281917        1.46042296965230      -0.429378053306144     
  1.478252600602536E-002  0.102711515646673        1.00568291876980     
 -4.025083495993395E-002  8.432842965106731E-002  0.892084103776838     
 -0.162347156532052      -0.386319454872073       0.415835052312758     
  -1.00295337872875        1.15373350469541       0.489138874066794     
   1.08641124164620       0.543615058703273      -0.850420295667511     
   1.14770409231231        1.71009491617071      -2.640025511495589E-002
 -0.995605799153900       8.520825309307099E-002   1.14067512653967     
  0.421909212558039      -0.670814138018567       0.101225258738988     
 -9.041172022975281E-003  0.592716981121516        1.86818102625121     
 -0.561629441411958      -0.748628641875496       0.866024747157841     
 -6.311313100703086E-002 -0.572430248088498       0.403638014031985     
  5.095461448170088E-002  0.606931116458132      -0.460934409731629     
   1.28507257098172      -1.407881729871635E-002  -1.59919287091097     
 -0.812891901718198       0.628353309442728      -0.866380373367204     
 -0.363904979337468      -0.457644690699124       0.745472055612034     
  0.214910890664648      -0.467662827722369       0.999315311990891     
 -3.150824202893685E-002 -0.219710214337133      -0.470859746361989     
  0.683432753227277      -0.214752571053596      -4.360791941549669E-002
 -0.479403642690885       0.421993638391270       0.305664318991376     
 -0.114160255979279      -0.329373240714405       -1.01074513163283     
 -0.182918392364649      -0.159362989424889       0.165532625727572     
 -0.192993550167555      -0.413295365994243       -1.02113719917405     
 -0.301640772336246      -0.518281728851680       0.570885049279196     
 -8.170137598905308E-002 -0.279148682710767       4.918445190866395E-002
  0.444472096005093      -0.295176696199657      -0.406465881277509     
 -5.019901026954700E-002 -0.260565272131394      -0.498578242327528     
 -0.292013558911341      -0.273990518886070      -0.188014845618061     
   1.17306511659658       0.665477670648118       0.615032453809374     
  0.193424655956973      -0.272835944896927      -0.761997099734434     
 -0.151520604934033       0.234694690043916      -0.208535423260638     
  0.296736620933952      -0.119142801524099      -0.407372097517724     
  0.106416897739711      -0.299780900187456       0.361183809903556     
 -0.977607897223181      -0.157428060987023      -0.762812690264284     
   1.33742424167809      -0.258115012864971      -0.407941051727251     
 -0.823946546262966      -0.848852523663619       0.291250134691454     
 -0.172653481821442       9.021363807994096E-002 -8.376185014658767E-002
  3.502497202226814E-003 -0.129715080374100       0.266642241090117     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.2534776453542       -31.8142033343391       -20.4872062906649     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.9745467146211       -4.93095901369931        9.03071994869970     
**************************************************
     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
--------------------------------------------------
  3.049284249996799E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93283710474928       0.298533665717434      -0.141378710664007     
  3.542690879500002E-002   8.15125842480077       0.100275292543274     
 -2.778320527981197E-002 -3.036735470988360E-002   7.98931422179400     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.02007298562777       0.928393370124131        1.70230885752395     
   1.03081825131276       0.604693125839964        1.78798944660330     
   5.06920359539049        4.68913544693590        1.66375972158523     
   4.68033861628736       0.388572243891587        5.58902337960815     
   1.00836666888598        4.79596995927674        1.80990009632483     
  0.702360615445453       0.421880028554457        5.64959758306386     
   4.55395173191191        4.43058886777735        5.67459676987974     
  0.516379431416102        4.36055708594020        5.88362699477368     
   6.78069800922130        2.67840426190020        3.62375354621851     
   2.87061142332934        2.64649042376430        3.63775906230426     
   6.75335132272677        6.91304953558220        3.77289306453309     
   2.87264397295273        6.69026152077024        3.68011533522252     
   6.84332568318923        2.72997233064236        7.64522377022168     
   2.76655150127881        2.64819824171334        7.68090922458650     
   6.73129008245577        6.83414662996244        7.81999798298515     
   2.73722797828761        6.76451423182398        7.96889331425591     
   7.15511518173120        2.34607040405154        1.54069610042474     
   6.49888937400371       0.768257001251109        3.83072604670714     
   4.89835234023611        3.02193472771631        3.20350416987131     
   2.50822187598699        3.07291992580109        1.80757847595448     
   3.06763675472803       0.806002446551021        3.22321911580035     
  0.828917507568448        2.10726619806736        3.99593590013991     
   6.35841576245243        7.12352805426551        1.98078806163078     
   7.16750668161478        4.80897285809680        3.35757265611171     
   4.83735997698458        6.56893601559953        4.33992120521054     
   3.18264980656029        6.34625771317910        1.83940371902247     
   2.57346268666285        4.61867321317921        4.14253099986727     
  0.911275322525580        6.97773447083233        3.53879183770651     
   6.59745379224626        3.22946523973840        5.85840965543825     
   6.50659270700361       0.643593919704406        7.42146240517620     
   4.77633304044360        2.93658492262208      -5.078648428097347E-002
   3.16290459211276        2.42350207970810        5.64167475679192     
   3.01887158428567       0.681792483381272       0.148425045325567     
  0.791756610650227        2.30885323793340        7.47688597176683     
   7.22105768180548        6.74214946692738        5.65053257530546     
   7.17474684202647        4.91908330088478       0.153405623551048     
   4.60251584151943        6.50380208044041        7.56993314588431     
   2.69860328256176        7.40901161343415        5.64119828548130     
   2.48057111855390        4.53954759277507        7.38561957423297     
  0.816169739652362        6.90292350041525       0.207552361346533     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.149597530923     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.753622361252221      -0.416820190465416      -0.994458016431889     
  0.312391407022129       0.466499019245780      -0.234259011377265     
 -9.927129504189301E-002   1.50743793941978      -0.484420187139794     
 -0.245296838683378       8.239788266717930E-002   1.11581584775917     
 -0.114686753614625       0.235693201776077       0.850897276381812     
 -2.200149557636452E-002 -0.392392802883359       0.448295998214664     
 -0.996499622944954        1.13022511965078       0.591335618844424     
   1.39552365118958       0.636052275167072      -0.820942447415904     
   1.47119817315654        1.32246907955602      -7.941826591188929E-002
  -1.08406982644007       0.637479884498709       0.820966145958755     
  0.775675880500593       -1.02527635024699       7.569781034986345E-002
 -2.745551589291226E-002  0.531093822471407        2.08639910753672     
 -0.666501793570104      -0.701898182382356        1.21671497612829     
 -9.091963679143156E-002 -0.715420507834195       0.626403282861503     
 -0.109503151799716       0.599800623786890      -0.341176630505300     
  0.956592745215491      -7.956893760132541E-002  -1.41280989834742     
 -0.885910533486527       0.573790940813873      -0.450904971896424     
 -0.377481267269848      -7.509830668225762E-002  0.809870381673436     
  1.578431439184089E-002 -0.399686673269831        1.02436401985793     
  0.206983588636649      -0.405033010770126      -0.282917270785025     
  0.799650294367556      -0.515108362745759       2.793868278417110E-002
 -0.650487772995827       0.379051603832595       0.274772023909535     
 -0.120065364760899      -0.380287537166337      -0.986684652811091     
 -0.469642852626336      -0.270729831688985       0.346499854415748     
 -0.406855595626418      -0.447113604566523      -0.885192048923606     
 -0.304274717570288      -0.478761537383353       0.138126551963872     
  5.315168231413623E-002 -0.473907329935526      -5.438532440346930E-002
  0.179827868705283      -0.127226919298323      -0.396532817430846     
 -0.437617519385144      -0.341769896648281      -0.943300293080364     
 -0.360338111617540      -0.114502703753016      -0.322225922653102     
   1.00087152535872       0.452889251177102       0.312072776490673     
  0.542049245586241      -0.526042481961608      -0.674148599700691     
 -0.135726119882506       0.564929419924280      -0.214661239802498     
  0.292389388347383      -0.258966132170130      -0.533162960379198     
 -6.624593305875039E-002 -0.146938153267915      -6.790325039732038E-003
 -0.995307117796466      -3.561607524403228E-002 -0.639588377211434     
   1.07026134143473      -0.312213417567770      -0.424639845878700     
 -0.540298089391069      -0.780029579368332       0.178700892747913     
 -3.485280763531842E-002  0.335976124668191      -4.503277768060786E-003
  0.929196546490847      -1.810481452032964E-002  0.262330097085746     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.2670366437738       -30.1314456406137       -19.0345103697938     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.1768445938415       -4.53767831979384        10.3249566969667     
**************************************************
     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
--------------------------------------------------
  3.049284249996799E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93449354049719       0.296633294527709      -0.154881819076165     
  3.542985655379196E-002   8.15229570521014       0.100738939747628     
 -2.780256144243987E-002 -3.038851121253739E-002   7.99488026299658     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.00917071348722       0.921836624218177        1.69641302753018     
   1.03411173355416       0.612199153464246        1.78876896123634     
   5.06912921557735        4.69376637235516        1.65315597007952     
   4.69001869896925       0.379283909433322        5.58575725961122     
   1.00982683188330        4.77961305456348        1.80291118474439     
  0.686854572113166       0.424181789371414        5.65052430072277     
   4.54202033003210        4.44085142613542        5.66174456246804     
  0.500573402703297        4.36501505595359        5.86594301159998     
   6.78298387964711        2.70873788338884        3.60284516887706     
   2.85908809057837        2.63788850535430        3.66201161507055     
   6.74746427041581        6.94031246298267        3.76185897438438     
   2.86987310359948        6.69646231162925        3.68255089918111     
   6.85147871361016        2.72845962788166        7.63612973205578     
   2.76863420896872        2.65416113196892        7.66897972922615     
   6.74582401593471        6.82955097517798        7.80334147877079     
   2.73973505860373        6.76582178804095        7.95490055582323     
   7.16160230492988        2.36433387689637        1.49531886655769     
   6.50666274526935       0.761153145935011        3.82844941285160     
   4.92633174780093        3.01707649484143        3.21819563190243     
   2.48992453338915        3.07326041045864        1.80559891621909     
   3.06544181736776       0.819194172828743        3.22073573384304     
  0.807716646138923        2.12626180130574        4.01335823463789     
   6.35508118570111        7.14016207678881        1.95991025947724     
   7.21268295928961        4.83210492485645        3.31711479489150     
   4.83690184211252        6.57807888189969        4.30969257191697     
   3.18343091695977        6.33783103127361        1.86828091671319     
   2.57159207890047        4.63880994662409        4.16490593765193     
  0.954706766559343        6.96813646767547        3.53055979293082     
   6.61274563823872        3.23427914430931        5.84681158470633     
   6.48123973341486       0.571848165882620        7.42168395288484     
   4.80469375974407        2.97105071544519      -1.564907191367776E-002
   3.12906279845332        2.43869820138880        5.63403809704109     
   3.01172326225306       0.656192977568112       0.141112174588757     
  0.802233897892826        2.31630622031149        7.48738907405765     
   7.23564400411253        6.72184469347596        5.65637541614657     
   7.15102390841470        4.95203414071319       0.107849311279238     
   4.65017166024996        6.51115782356665        7.57012899627280     
   2.67557883971546        7.40360584988001        5.66746329145128     
   2.47276557668459        4.53018131567352        7.36917616529877     
  0.757883551824837        6.87623249590422       0.217152878729747     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.187709028010     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.670561587965635      -0.316353937294562       -1.01721942462700     
  0.262826376711235       0.384795435671115      -0.291505984703020     
 -7.503947027778142E-002   1.55103023771483      -0.426103052632899     
 -0.442274490804314       1.384171923836054E-002   1.14653477869352     
 -0.212072099887317       0.435712087241354       0.696666102613665     
  8.378904351147964E-002 -0.365721299976632       0.489563697514801     
 -0.883488831229405        1.09853111539469       0.660063273372926     
   1.61930335947087       0.631350668985253      -0.734940609509541     
   1.65549111698536       0.922992007286403      -3.063603480143787E-002
  -1.04950975483459        1.03767838720395       0.448571590407416     
  0.960568019632350       -1.35728734516721      -0.104747598651628     
  3.974645022382055E-002  0.424924192451746        2.17110474475029     
 -0.681400596095894      -0.462498615840803        1.05973929450428     
 -6.663855114853687E-002 -0.741099971427532       0.757118864614213     
 -0.388752569204206       0.394099183597127      -0.245177251852984     
  0.823480595402130      -0.202953344879783       -1.19477142830758     
 -0.800083744226811       0.398273493091921       5.508514535628724E-002
 -0.333709100700303       0.241327675422212       0.766381291344816     
 -0.279256059480443      -0.233209218452936       0.883740339378508     
  0.432597719559479      -0.595951572929853      -6.083144151874485E-002
  0.776416835985299      -0.701504871941389       9.833144353198585E-002
 -0.628513277533609       0.278455132784396       0.166967674405064     
 -5.155460245707232E-002 -0.388122131952474      -0.724876211343937     
 -0.737688295143111      -0.358481961005908       0.487670025119421     
 -0.538291686031973      -0.433819708279373      -0.640317568974863     
 -0.271491336491304      -0.429757017280609      -0.375827155772709     
  0.140214507530459      -0.631399438110585      -0.124725180227095     
 -0.152555486827264       9.235856592485717E-002 -0.381703281206464     
 -0.724418591965573      -0.455596849263877       -1.03613391091151     
 -0.383777718173928       0.334592267952728      -0.443230885217664     
  0.671433912935750       0.145774672005689      -2.378100400789841E-002
  0.809675839204237      -0.703384084244187      -0.503626627407185     
 -9.565978656839713E-002  0.738863777972883      -0.168884396695688     
  0.116807286547463      -0.376046239208409      -0.564228582514800     
 -0.249487366613478       7.979302752462204E-002 -0.355865260063864     
 -0.829479471327307      -0.106324580962447      -0.414708875221914     
  0.634844402517011      -0.367461427859551      -0.450016760320741     
 -0.246837077190952      -0.691835677790592       7.233018456062761E-002
  0.125761566533509       0.526074581830791       8.681220858159749E-002
   1.64082622745201       0.196431858185179       0.282271995747856     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.5895725745725       -27.7470612849850       -20.0014844873609     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.6079343587739       -4.28860536352772        10.9581971718565     
**************************************************
     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
--------------------------------------------------
  3.093943792598327E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94298341258828       0.220726829812878      -0.205397820927470     
  3.513828377274929E-002   8.01978284787351       1.694632340256742E-002
 -2.743155607725167E-002 -2.998299819087534E-002   7.88819428452132     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.79568477558764       0.907307402771469        1.55462370694896     
   1.00738036153970       0.753154122169311        1.63367431468969     
   5.01982712198673        4.94762134706670        1.53425045945203     
   4.66065777139712       0.233764996444362        5.48832159182841     
   1.03763895971824        4.59789702510945        1.60591655979679     
  0.420797542457447       0.442861460227954        5.72509365321879     
   4.39812058785854        4.56849651069541        5.54573631423818     
  0.629426875100051        4.40731242631019        5.48189180750285     
   6.59226164032753        2.61440164081659        3.46335852121735     
   2.89711563354886        2.46790430927881        3.57851341066461     
   6.79178654544898        6.75374251224338        3.34479024753525     
   2.74873642410328        6.49556040946459        3.50469189629358     
   6.71867639181784        2.72869368203002        7.43744283757569     
   2.76190676370958        2.36192012165654        7.46366940366295     
   6.89621140831664        6.68039013048258        7.40729452781683     
   2.68097127053101        6.48103933691739        7.49081962604508     
   6.98930034172427        2.33156694446054        1.54987129999241     
   6.18953308099202       0.633568496847650        3.71323189246465     
   4.83758288200301        2.94556719346104        3.24241480114695     
   2.40798643290076        2.52690195182632        1.69716106864492     
   3.18277335307885       0.542555821578062        3.32484270626267     
  0.445416434408680        2.12661934825072        4.24374635896242     
   6.28313228210429        6.96404815581258        1.35259598232636     
   7.23678534405390        4.85279479115932        3.02645942942101     
   4.65061514800551        6.34066060381257        3.80108417254324     
   2.96290227486117        6.36540953161070        1.62872385303664     
   2.52642455346066        4.44042991691232        3.68850922308596     
  0.840490411466054        6.97363479057783        3.29082777469726     
   6.30493575120466        3.32123214717318        5.45732797289716     
   6.43354935362163       0.575497124323886        7.03853570456964     
   4.79375749640596        3.02260797865287       2.148733977388070E-002
   3.25808082695516        2.39574853155015        5.51014062685918     
   3.12011042009081       0.549726961541593        7.65062350746122     
  0.826564268198204        2.17181118425213        7.38887190958764     
   7.00782625535279        6.52730910092778        5.45878912005385     
   7.02108914359968        4.86284811843861      -0.154605938660042     
   4.72981881403473        6.29767696027578        7.16676070650185     
   2.43494980623067        6.75271849682647        5.58893646184209     
   2.33678703197418        4.51926841247622        7.23914059747213     
  0.841093309040157        6.84131414980564       6.293589786858262E-003
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.184608679658     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.558943146361643      -0.174127310725128      -0.231257619518556     
 -0.738325137848194       -1.54361252878473       0.561541323304926     
 -9.886904611321269E-002 -0.749543280482977      -0.186349959822785     
  -1.08637825793083       0.211641275145916      -5.795665171807132E-002
 -0.179365457106791       0.188340663274356      -0.188763051267023     
  0.943268945966322      -0.973353602608635      -0.768401823137936     
  0.497183668355155      -0.556707991339999      -0.105957423799018     
 -0.578030016694723      -0.432250930365329      -3.680133955640373E-002
   1.35368058643583       0.960998385397912        1.40062156959684     
 -0.480288071504864       0.197984064824787       0.813503938367522     
  2.172461052462707E-002  0.106039839491889       0.424828656257987     
 -0.370642302823741        1.40981971810988        1.14361962599736     
 -0.684604346889601       0.260825583652274      -5.200735636408428E-002
  0.700172484613215        2.42406475583069      -0.362461780446835     
  -2.33980824521225       0.200746228718370       0.164287397108518     
   1.10178714239929       0.730525296182961       0.232630604363370     
  0.210946027307730      -7.727001786540210E-003 -0.303797972530737     
  0.859744206691252      -0.662256177755410      -3.360422668256059E-002
 -0.755529852893425       0.595905449950284       -1.20175957698233     
  0.318749928959288       0.872536185164527      -6.197339386343259E-002
 -0.486096210288220       0.868315656260019       7.161122343499440E-002
   1.04173540350775       0.580301969174277      -0.794724880848985     
  0.465750260800922       0.432959616674827       0.659838055458263     
 -0.521528057209202       0.222951097787021       0.215751329757379     
  0.352473844206337      -0.669178805663589      -6.469611146565912E-002
  0.225909021267283      -0.629225090722190       -1.29951804200046     
 -0.733704404476368      -0.377124940566150       0.461271220334280     
  0.135759472988991      -0.378478174392756       0.104511855549851     
   1.29177725485442      -0.850305122072643      -2.095581649970074E-002
  0.433959368318136       0.449473021278925       0.236312125585388     
 -0.265600296999831      -0.332887492982948      -0.128420205032692     
 -0.383838206960523      -0.429058547980518      -0.354735921202537     
 -0.303019608921625      -0.867529544070613       0.234862528215955     
  -1.28820153753762       0.123633355201849      -0.335574896897246     
  0.532152949885931      -0.220760116785105      -0.190273775137240     
  0.817283296496112      -0.515083878739227       0.231710282206204     
 -0.730631647788253      -4.621178203824132E-002  7.819036610033613E-002
 -7.437244640910688E-002 -2.794315794634606E-002 -0.582409601402332     
  0.205513469709532      -0.643614121561905       0.259045947401123     
  0.100619068965085       0.242249201259675       0.113287614995248     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.5676429379323        13.1672276672492        2.44882739897707     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.33477159136604       -1.10561228255552        19.8186281608000     
**************************************************
     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
--------------------------------------------------
  3.093943792598327E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94938952815689       0.219720426815705      -0.193647288080992     
  3.512340704138688E-002   8.01300193785914       1.264592876176254E-002
 -2.740423818601275E-002 -2.995313942962298E-002   7.88033877559823     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.80474486484082       0.915649638551823        1.55645495982854     
  0.995562153637650       0.749116830316647        1.62661406639107     
   5.02538193005636        4.95545320091678        1.53461434370394     
   4.65052325997025       0.226468668335614        5.48835859702267     
   1.03763973342605        4.59471779175342        1.59883912102617     
  0.426682238543904       0.436226096724013        5.72242173469164     
   4.40586579735619        4.57114382398746        5.55230096256579     
  0.642976171620349        4.40186107335685        5.47870044791618     
   6.60749784147129        2.59128438676801        3.45707299552050     
   2.89150210653558        2.46846215537899        3.54783533903583     
   6.77887724888476        6.74915467521413        3.34481612964317     
   2.73689585175973        6.49114498423467        3.50421864100511     
   6.73847384711283        2.73753600764902        7.45619057534567     
   2.76435425126565        2.36954168712710        7.43980750446329     
   6.87761614433998        6.68026560889286        7.40515132117881     
   2.68484879468206        6.48651741412918        7.46301345555326     
   6.96234225583010        2.31163090630744        1.50888947272434     
   6.16840439217018       0.615961120881030        3.73645001566205     
   4.84960953835227        2.90728799282579        3.24207122200726     
   2.44548897225841        2.52045711995919        1.71682765697204     
   3.17026451172001       0.542211279378870        3.31045121431857     
  0.441712499214846        2.12734610233930        4.23690874303602     
   6.32068877928759        6.97966932270208        1.39343767206658     
   7.23730561966574        4.86137871187305        3.03636658775472     
   4.71233363994757        6.31363648744402        3.78145358247980     
   2.95248407843269        6.37914294943465        1.64056374034728     
   2.53904562692808        4.40691565269255        3.65552843515179     
  0.808906373126501        6.95929020361955        3.25218196195123     
   6.31757001716718        3.31022511145169        5.47021700443473     
   6.39465410192166       0.570967146068104        6.99601320521811     
   4.77939328524703        3.02459460962771       2.067460248928074E-002
   3.25000443172597        2.40270001757098        5.51171166545355     
   3.10848599855058       0.548097678609306        7.60760616242792     
  0.803639850712152        2.17246645416415        7.38483660761497     
   7.00340181647587        6.51153143324836        5.39359358669853     
   7.01645600116008        4.88087183334960      -0.139849421097532     
   4.69603450071589        6.28967812696070        7.16326192418155     
   2.44139221845305        6.74663590502063        5.53820480825673     
   2.31651267599680        4.55311301984805        7.23202098775703     
  0.799891404230591        6.83664689578825       4.789551554632215E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.139637187713     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.263370138767963      -0.267928314362854      -0.247514219989038     
 -0.479462889076949       -1.57828363748746       0.634837585088089     
 -0.210478445848801      -0.712875421393175       2.864725918053844E-002
  -1.17303564165530       0.325874752656700      -0.310512885909020     
 -0.161581885944632       0.414429997294132      -0.100840470618885     
  0.727890314610040      -0.961712859352133      -0.866313004595072     
  0.636907357456495      -0.780657757841815      -0.390583164226538     
 -0.813776303123311      -0.387172114906183      -0.260464794395600     
   1.02407948030623        1.07581266519441        1.52140035384687     
 -0.158294105798640       3.302678505042539E-002   1.49132661960494     
  8.964117110245336E-002  9.417934666949287E-003  0.618593089828622     
 -9.503323004933725E-002   1.33928596395785       0.995815169939476     
  -1.10391659442977       0.269041891762409      -0.465181003259701     
  0.637157504194299        2.17586406667042      -0.169918756721216     
  -2.12873757313093       0.339616075893785      -2.753174254065950E-002
  0.621189404987591       0.870352592035063       0.631479665832561     
  0.408702362195555       3.742336921299944E-002 -7.702640193970996E-002
   1.09262983030875      -0.575125728569057      -0.310590689168429     
 -0.755073670407420       0.660818779839573       -1.18188104852020     
 -7.563371721951867E-002  0.777598911002452      -0.891052237473916     
 -0.460728123394465       0.792523470429250       0.115295771739962     
   1.15715033955538       0.430682602942662      -0.817027910301655     
  0.104819620686375       0.393827575129866       0.437091711991935     
 -0.465962684201900       0.137291315727011       3.973954180511027E-002
 -0.374471551955057      -0.630962666427901      -5.749245118382274E-002
  0.309083824623798      -0.707615225455046       -1.34064071805540     
 -0.772577445500015       2.574479655769439E-002  0.555623334776705     
  0.386885121967606      -0.314036083316611       0.252540309123914     
   1.24676894337222      -0.736920259417437       0.234070298593686     
  0.737062006658104       0.355254513182388       0.504363945802930     
  3.515615218685622E-002 -0.236159461157941      -0.149688193950044     
 -0.449913523634762      -0.333432266429335      -0.507459733123603     
 -0.378872504679101      -0.845685532647482       0.350081771641101     
  -1.13198612101897       0.231379386538570      -0.256958832622522     
  0.653452720610569      -0.208984586587776       0.211909641545659     
  0.744491807678126      -0.722291972162892       0.213959512414619     
 -0.516891368789156      -4.824474089094340E-002  0.226757971380734     
 -0.176210730584018      -0.100353964103657      -0.554126289391597     
  0.243122322351915      -0.866962661655140       0.257315417598838     
  0.790506639772827       0.295800628981924      -0.309582000735415     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.0941866346161        14.4453866097880        6.35030703803989     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.26540535247356       0.323752632081576        19.3994858364617     
**************************************************
     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
--------------------------------------------------
  3.093943792598327E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96509263734002       4.774146969321979E-003  5.200012257348059E-002
  3.363262336008159E-002   7.85199038744701       0.239219990029016     
 -2.700450904819518E-002 -2.951623100163477E-002   7.76539301409535     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.72251492039996       0.916071414235108        1.34314384314045     
  0.757643786311058        1.02641555576028        1.22526908058220     
   4.74394549331747        4.85536708132368        1.52049046936235     
   4.43907658408918       0.730394948442993        5.30682376451949     
  0.645584222360282        4.79144378505271        1.41351560396171     
  0.350940203639914       0.586183666741219        5.21112666210545     
   4.41278121234940        4.62477720219175        5.41129913852052     
  0.370817788349945        4.53495907455128        5.25321018074093     
   6.66398832068048        2.80178922809289        3.38535861296153     
   2.67386587620524        2.78193692881765        3.38360759369529     
   6.55702140713799        6.68629941100434        3.51189289429838     
   2.49649238122684        6.72377598277212        3.52890586595182     
   6.49309248118076        2.79182043619998        7.16132778021851     
   2.58156645429594        2.75172532644134        7.31300254124426     
   6.55124645125373        6.79129727273407        7.37172215172985     
   2.53885656513285        6.68273659925575        7.43252248090592     
   6.76103549728238        2.47867064464000        1.43834368798559     
   6.36067220006968       0.897945879594573        3.64251869333994     
   4.62431454264623        3.19438180894534        3.20386840833534     
   2.45171504890849        3.03507097652608        1.42689036017121     
   2.90072657546556       0.674584986127144        2.85743749655431     
  0.728439374257969        2.62460172327717        3.72963411433126     
   6.27603188427940        6.97960503577853        1.53458314233765     
   6.86173246611550        4.74522279513913        3.24006272787076     
   4.49100681448251        6.52234181404428        3.76569715415612     
   2.64625108164457        5.97027352569511        1.62244684699222     
   2.33524281483982        4.81532194543196        3.78645321436927     
  0.686708126994870        6.93028442586070        3.16112393258916     
   6.26654115068344        3.10743703749651        5.27205193177642     
   6.36127604152526       0.810537756572485        6.85974520367968     
   4.59959151760560        2.93370151642401        7.42897675500774     
   3.09420608487889        2.56134698505257        5.23589739427425     
   2.79964955367333       0.895630022469754        7.64333506973606     
  0.514800631273548        2.49186875102526        6.92859599473873     
   6.98224756935931        6.43856066233609        5.28617526216007     
   6.68158902511307        4.80424763915542        7.55813984030610     
   4.52536975691277        6.59280991824262        7.20660484391671     
   2.42999770459517        7.19863604809645        5.47741507654120     
   2.34937050605995        4.56767482909843        6.95928695905841     
  0.691655540084323        6.95760646217420        7.57459103913980     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.409856966682     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.182031442813812E-002  0.444410004370213       0.619383873332371     
 -0.117808173584221      -0.875580939031785       0.970966640865522     
 -0.301250392874805      -0.209560163631758      -5.641099006224832E-002
  0.311298644284989      -0.465841126003233      -0.717439844867532     
  0.253022463146771       0.358925803940831       0.227145391838060     
  0.595465887442138        1.04525780259205      -0.429268822665643     
 -0.474790755502471       0.545354478061036      -0.405284226926234     
   1.49358027330256      -8.076403669492355E-002  0.576180331457808     
  -1.06914426723645      -0.456063603595226      -0.145501549755983     
  8.497239510299025E-002  0.404449593267440      -0.247931697530817     
 -0.200401878038135       0.951408619824760       -1.41562890807826     
   1.73934508738518       -1.12203142338928      -0.511041156776568     
  0.605308935124951      -7.386001255497857E-002   1.07611776989569     
  0.209095809626014       0.259872935336439       -1.38404408890478     
  0.136881490988491       -1.64843462303776      -0.236229109517352     
   1.15322786342822      -0.354136695587817      -0.288029798330800     
  0.447077956600018       0.153401523135776      -0.292636629854995     
 -6.525770734427759E-002 -0.655695751701729      -3.173784705592644E-002
 -0.753164544294197      -0.497498632617277      -0.601629011252484     
 -0.966545186174610       0.241032977856177       0.698050877762451     
 -0.436361565117676       0.858856071352541       2.797060471031890E-002
 -9.019539879189017E-002 -0.624901608404275      -0.633145641511898     
  0.152754495509831      -0.216562906693042        1.32193881016674     
  0.178547031890467      -9.055602846599506E-002 -0.868750835632931     
  0.518920673718103      -0.346656710139853       7.096092476843600E-003
  0.645470316718133        1.46014527007903      -0.873353949510419     
 -0.321356991111803       2.316080338820887E-002  0.878143856210723     
  -1.04147600493013       0.551162203801175      -0.108314257038920     
  0.411708790172036       9.556516532887310E-002  0.268300062039753     
 -0.181236328970365      -0.105333659403195      -1.414167892867805E-002
  0.371092020409828       0.213478422527135       0.489473416216477     
 -0.723438784511635      -0.242972059300440       0.831926295777709     
 -0.161792430935221      -0.591805058996655      -0.408843541942146     
 -6.761337920338173E-002  9.774815062799100E-002  8.513367295753936E-002
 -0.491248681803105       0.312267141876996        1.78977942390770     
  0.395771879597171       5.997465192739474E-002  0.102797496621271     
 -0.630208529167716      -0.247776378116647      -0.122054405082846     
 -0.349783630750089      -0.207976618030295      -0.341179034059177     
 -0.239983647402710       0.942547967806641      -0.146079113093311     
  -1.01113267015831       1.590863698160422E-002  0.371525121053250     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   41.9043244790559        62.9325804740966        44.5112908255979     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.08587199048900       -21.3285847705341       -3.91036915572429     
**************************************************
     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
--------------------------------------------------
  3.093943792598327E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95849670705965       8.030838969117774E-003  7.187145835664586E-002
  3.362060247172665E-002   7.85452847052971       0.245911941920008     
 -2.700308358054208E-002 -2.951467294952824E-002   7.76498310786314     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.72145423403791       0.918833663233265        1.35008116000821     
  0.755313119547122        1.03821503389480        1.23050870984592     
   4.74405191554766        4.85912441132867        1.54081159821253     
   4.43467574443031       0.734731288808934        5.32412042256745     
  0.643635105091659        4.80788447398748        1.41111679845380     
  0.360175481171652       0.594288239917843        5.20589717596888     
   4.40487576003193        4.63820797525694        5.40314509247129     
  0.367551348360133        4.53924938472323        5.25877153956783     
   6.66546314722251        2.80621458011335        3.40128106932911     
   2.65150763459966        2.77857215007644        3.40004761832482     
   6.55201192694471        6.68808542929752        3.51508978930456     
   2.50714335243800        6.72184119908729        3.53434917769185     
   6.48191373765033        2.79797940468261        7.19719329265018     
   2.57007256250042        2.75852072332802        7.30849516634892     
   6.53749968856177        6.80651096562116        7.39457449605958     
   2.53233690799144        6.68940038467753        7.44834504034214     
   6.76672290817851        2.43701864133068        1.43977958339114     
   6.38760088568975       0.878498141819503        3.67068266513732     
   4.59518394294592        3.22772021969203        3.21896439028312     
   2.45143679006860        3.00799438117766        1.40976616735736     
   2.93368777277781       0.708487296783042        2.86817956944079     
  0.738557750284502        2.62985552457993        3.68277088523355     
   6.29310395011475        6.95359721553456        1.59152620414674     
   6.86544146081465        4.77092415141384        3.27207877619367     
   4.45677418880446        6.54950331027630        3.74708285024047     
   2.61677706472869        5.95242479261498        1.65944504564549     
   2.31829068646192        4.83997937227653        3.80669054231006     
  0.648799605804945        6.92007725903354        3.16796138125396     
   6.28911045056644        3.08357163516313        5.31297378264972     
   6.37983291742471       0.818889543039994        6.88779483070427     
   4.63369491514608        2.94289634753946        7.44110517740677     
   3.10965643113262        2.57019647924133        5.26147576783842     
   2.78734875428721       0.925005198931813        7.63879064751861     
  0.539928271087313        2.46349255274502        6.92691094225638     
   6.94393064327145        6.45253605158975        5.29300737121754     
   6.69299330827995        4.80808714972710        7.56712962409564     
   4.48033887373808        6.61316305965629        7.22733039859063     
   2.43447686590597        7.20143541780486        5.48820238847201     
   2.37370231373733        4.62241139667351        6.98225601008244     
  0.663233310459383        6.98017217264958        7.61503486202350     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.393874198649     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.210644343487254E-002  0.370442404309306       0.584045423001270     
 -6.584051289890053E-002 -0.987167695426221       0.956673248642629     
 -0.420114214298170      -0.144717890598721      -0.224604008443316     
  0.475097757045961      -0.484064561864189      -0.749370659245616     
  0.151181578715626       0.300018195412702       0.275553646090657     
  0.415272057130493       0.886919547957718      -0.352374520805459     
 -0.312314490542181       0.442450944255215      -0.226139791017277     
   1.31198873576311       7.587291740462297E-002  0.578356537667971     
  -1.09161350780848      -0.531667935411699      -0.106470992006052     
  0.440988461501216       0.532884341845931      -0.516269981085278     
 -3.922438789781289E-002   1.13734804970238      -0.980080448102765     
  0.993406396359856      -0.634092062040909      -0.564885295926582     
   1.14671861876089      -0.185767725676024       0.820804374962807     
  0.423197519184239       0.697226534801437       -1.37362990094503     
  0.175390920367465       -1.71121588790316      -0.150343171419140     
  0.710898020037693      -0.205655718090950      -0.213777897526322     
  0.190105587382952       0.444839555725256      -0.303235428933728     
 -0.276757732535241      -0.526366718802529      -0.144296601504886     
 -0.464417632503263      -0.540535075108148      -0.510328008996739     
 -0.936829757896825       0.506935736315680       0.959554039824332     
 -0.691620227267612       0.419312091398244       0.168773106566683     
 -0.200920496495788      -0.585084040687068      -0.370532099023563     
 -0.166921296751225      -8.319102209632437E-002  0.860793274002558     
 -5.267062649525298E-003 -0.394091501175308      -0.867191592940441     
  0.953724666555870      -0.548460070939621       9.023745430706595E-002
  0.929784601224031        1.64923129882272      -0.974773282306945     
 -0.243626717639645      -0.303467255387681       0.999224361298983     
 -0.303903938558763       0.608196441648474       3.868009465958353E-003
  0.230668567926788       0.288263901170189       0.166136093155566     
 -0.424414317496313      -0.128656909235551      -4.917150196185542E-002
 -0.159767326060282       0.232939502696372       0.552140839846852     
 -0.928035602042496      -9.338299088252641E-002  0.752950702073977     
  5.707534325114046E-002  -1.04185536151563      -0.427364374001752     
 -0.352215824932374       0.389038824679975      -2.161181406761000E-002
 -0.442305900313813       0.157735034227332        1.81542596833084     
  0.326825251837557       4.276270205445637E-002  0.145569467288142     
  1.989173150555556E-002 -0.205776786827286       7.547629291646446E-003
 -0.428435967623884      -0.139870702749693      -0.478506690153802     
 -0.345443245017590       0.323794517641360      -0.222519565940602     
 -0.592609307093651      -0.113076642463878       0.105519237815794     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   43.0867291300746        62.5157857180897        46.6720432397008     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.99859040034413       -21.9684403453056       -7.02368821606600     
**************************************************
     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
--------------------------------------------------
  3.093943792598327E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95359717452235       1.197146682575780E-002  9.060825836732117E-002
  3.362634314745034E-002   7.85884346010297       0.249725092120098     
 -2.700718805522332E-002 -2.951915918642442E-002   7.76616338701917     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.72158595337102       0.923276176669692        1.35824764016689     
  0.753053086443664        1.04919727424958        1.23778217368819     
   4.74478907546288        4.86418090041479        1.55883036872340     
   4.43064440209913       0.738985795822467        5.34087981746288     
  0.642103627947817        4.82596388795984        1.40652542282360     
  0.369513681627109       0.603823930139618        5.20035151885474     
   4.39724002320562        4.65452179088742        5.39380030401437     
  0.367492465504177        4.54495295473897        5.26512335827090     
   6.66519445639787        2.80968293803110        3.41558258839847     
   2.63259946966206        2.77942611183098        3.41327114524470     
   6.54857727860078        6.69768541954649        3.51097876801454     
   2.52072435301335        6.71907071176865        3.53631868999856     
   6.47934951919872        2.80599404335977        7.23592076388413     
   2.56145282079478        2.77007653664868        7.29756974593086     
   6.52538523745027        6.81694385181102        7.41508707399724     
   2.52990019552457        6.69790681616965        7.46305856450762     
   6.77884892889304        2.40254154101871        1.43993865470246     
   6.41219615643063       0.852475774691560        3.69790569622400     
   4.56132887370255        3.25265938590494        3.22619590115644     
   2.43952594674174        2.98618880663237        1.40340100583081     
   2.95454442223396       0.748644737648483        2.88553892379254     
  0.744216847034219        2.62352547708440        3.63261308814032     
   6.31050307743725        6.92976721307471        1.65394138482535     
   6.87078123292579        4.79236868398961        3.28909207710823     
   4.43159623387943        6.57018731546256        3.72770872671635     
   2.59882463093684        5.95939687227422        1.67973425700986     
   2.30075958884319        4.85569403731898        3.83988946489411     
  0.611511729437425        6.92188356529843        3.17301355407551     
   6.31662268601319        3.06636228341320        5.35428526793756     
   6.39372618832252       0.824998622610615        6.91720805945732     
   4.66664535041100        2.95979270038169        7.46285325537899     
   3.11198672464423        2.58027429969652        5.29683016143635     
   2.77519568503697       0.941997618767874        7.62886285108783     
  0.560434566957237        2.44358483150301        6.92440119914821     
   6.90227101894104        6.47026297800809        5.32454399293540     
   6.70927096592494        4.81429057719690        7.57967486331650     
   4.43889401691367        6.63393853072519        7.24576292091891     
   2.43223240840021        7.20406252401407        5.49258961826710     
   2.39594328407488        4.68385978112075        7.00439600108251     
  0.629217177761926        7.00183354014020        7.65887616041914     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.359626496436     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.114343272140011       0.331867816694880       0.513232016038573     
  7.641501834579661E-002  -1.09761164015311       0.906490127481132     
 -0.525147873005689      -9.311814672080299E-002 -0.400247917864598     
  0.562338145975464      -0.488740042326282      -0.738665249172619     
  8.688075079043511E-002  0.259827760542554       0.316632530298291     
  0.229012618353409       0.707340697630989      -0.230400833428573     
 -0.161356870435985       0.334748861446033      -1.134969530738609E-002
   1.03599203295818       0.233799786406929       0.564544911947245     
  -1.06615452116952      -0.582045792542027      -5.928268592684889E-002
  0.673038593977484       0.573965347674499      -0.658111648139334     
  0.234283073687766        1.10226927811329       8.406628716105495E-002
  0.225954572211282      -0.147350583363687      -0.536757209391475     
   1.63336870347417      -0.329384829870292       0.509735379823957     
  0.565285152419774       0.922336994035774       -1.09572643420320     
  0.226652284820549       -1.64776275568417      -5.428709179541694E-002
  0.120939941081570       5.052934608911867E-002 -0.155165545300305     
 -0.140128668457798       0.716003829118880      -0.215878602624173     
 -0.530053832345139      -0.299708389764091      -0.276154984550178     
 -0.135153429518708      -0.567291038132145      -0.365959574473850     
 -0.845938020177452       0.752085607416811       0.913715073107703     
 -0.781608986825769      -1.171809094714023E-002  0.269287203729640     
 -0.338380486918598      -0.487378247217175      -7.219458622454542E-002
 -0.511049082007772       9.748200477859068E-002  1.010493160796267E-002
 -0.179223435840452      -0.569845735564691      -0.760666864949675     
   1.33787576260133      -0.695059629646126       0.158719599579118     
   1.11801048681760        1.64937130138477      -0.849303614276270     
 -0.113877631986713      -0.459759869857733       0.907012582073628     
  0.332648453513717       0.564337235344735       0.118965475835394     
  3.861532570940326E-002  0.438437098353180      -2.680265280362677E-002
 -0.655869158359211      -7.830843682081090E-002 -5.236087208482109E-002
 -0.729799359825893       0.243577741848773       0.617680576286250     
 -0.986178976823703       3.103727557587493E-002  0.537733649963191     
  0.298012181563694       -1.25287785371475      -0.404207992880044     
 -0.552109302216628       0.642092095524570      -0.105876266800008     
 -0.403654183701364      -1.908359486112268E-002   1.36590921963939     
  0.243794268935978      -3.774707139058510E-002  0.211548951394532     
  0.674871534407459      -0.182463909800529       0.108028330087718     
 -0.421090275202658      -8.792233527969777E-002 -0.586575245581049     
 -0.439458225173675      -0.315932969131718      -0.303851305407664     
 -5.990162271878421E-002 -0.264916731960483      -0.154086402161248     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   45.6382596947224        59.5954244268701        46.7783245122938     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.95376561583562       -22.5941341173503       -9.45650945626049     
**************************************************
     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
--------------------------------------------------
  3.176391094587785E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90313611774642       0.252312571634056      -6.498698596352347E-002
  3.482382911251420E-002   7.97934190954168       5.652283747977996E-002
 -2.794949391449467E-002 -3.054911005089550E-002   8.03713203626240     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.61306956918970        1.65855460805929        1.49858822141921     
  0.836932393774551        1.27820586725471        1.34795426735951     
   4.74019918414586        5.59909789514706        1.56902292985829     
   4.39967371696121        1.25350594852061        5.36396809022235     
  0.759589982351643        5.39667207806777        1.31465732186285     
  0.353398566957400        1.24991272686234        5.46523113134734     
   4.33065638579461        5.29261888679222        5.35969905074223     
  0.474710052388684        5.19761223590716        5.46497348743730     
   6.52424984802190        3.54163756458966        3.39467721318773     
   2.52694654835135        3.34484874219570        3.30623682948143     
   6.59630800892166        7.47559870502373        3.35053568152211     
   2.66576132567215        7.33753599019414        3.33926217168381     
   6.57952466553716        3.50139673407177        7.43576493410170     
   2.66935995765493        3.34287888382660        7.43366837091977     
   6.62172338279331        7.52901682450480        7.29731225344366     
   2.70441824224932        7.37487728214279        7.47872383280072     
   6.83008318732653        2.99943086543043        1.44869878000800     
   6.42406228900009        1.63957037721600        3.58963034137531     
   4.63139404392162        3.77340011197346        3.02794898799099     
   2.33368242102233        3.69284959554208        1.43969680255091     
   2.75938859682544        1.45517982937864        2.95173594952223     
  0.486449434113033        3.15685440337982        3.84065625491772     
   6.28210046153478        7.72269020307754        1.31401371860411     
   6.72848420728500        5.56720756188668        2.98828956328556     
   4.54078763843357        7.25464178843242        3.63349016731425     
   2.93485515465082        6.93267531818728        1.32063058622323     
   2.26627351144974        5.25077750245808        3.77858662410715     
  0.740064342423567        7.46811875655050        2.99408069944655     
   6.27570499481599        3.94411863581763        5.17669273244740     
   6.35042071456655        1.43942440975208        6.92559081723164     
   4.63182742992794        3.67222246924777        7.82195524739238     
   2.81597504350760        2.91762043970941        5.07212959454134     
   2.75976744960683        1.32891042049675        7.87635241355968     
  0.626838283533605        3.07245254184424        7.26719127369139     
   7.01911769726148        7.40326465955843        5.39841787399269     
   6.86238935522373        5.53825346888889        7.58059865076715     
   4.70894819107425        7.15087682706080        7.02264368235938     
   2.57592164643211        7.75345802107139        5.50567422603447     
   2.56114849854866        5.31161811754542        6.99092277164578     
  0.582484995775500        7.71117023996420        7.73603691724128     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.264116061138     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.36828990116624       0.118045975979599      -0.694590393989453     
  -1.05187168194728        1.15885874609554       0.559381104534406     
  0.907185691920097      -0.519241726692481       -1.81336795542380     
  0.438376742824695      -0.369122641034020      -0.237171041213075     
 -0.409178201730866       0.353682289490475       0.618218582882001     
   1.12636494296272       0.593336528140169      -0.528730723201515     
 -0.178083682458388       0.345645060685277       0.198995094441025     
  0.500243473453132      -0.908138983127186      -0.488246115596150     
  0.967338116554817      -0.252799476076913       -1.51636478972485     
 -0.400156172470802       0.574240836445306       0.340830635258771     
  0.423823327427482        1.15119600581959      -0.358904814227728     
  -1.33493897454722       0.146753412063990       0.661507351181461     
 -0.414968637103526      -0.211713403183478       0.415931421074260     
 -0.327381710326293      -5.653833341281720E-002  9.532084684424545E-002
  -1.14284302903775      -0.521544098861870        1.47295036186452     
  4.861814369633618E-002 -0.416355839893827       -1.03679974352532     
 -0.137733608298099       0.886933268367617      -3.395364884431605E-002
 -0.942148141652610       -1.22550207013265       0.904569815535071     
 -0.123731766995645      -0.454924793828500       0.268370837052613     
 -0.319570522500472       4.177596306439640E-002  0.168531079670183     
  0.307345399116608      -0.612979917606978      -0.237386543822553     
  9.877485621766401E-002  9.064512930230371E-002 -0.141942206135650     
 -0.399361850199049       0.277577953161667      -0.596718527664763     
  0.596852755974861       -1.01538750707882       0.101799448184151     
  0.486970262262607      -0.224849824197312       0.215484419236579     
 -0.936565641979850       0.375898594860273       5.361111307858656E-002
  0.575239372396887       0.574238494693294      -7.312833781171575E-002
  0.163966457606814      -0.253060412157219       0.363084523332982     
 -0.139665973594113       9.479660664945121E-002   1.48676715135287     
 -0.551216490925486       0.729158598955729       9.671927985031633E-003
 -1.240217719528079E-002 -0.388539325505340      -0.503292901650506     
  0.669318061634416       0.356483273765769        2.21112274925001     
  0.874367004812514       0.322471770402099      -0.511457588684190     
  2.414788797887088E-002  0.160173295516516      -0.677982466987207     
 -5.706399714318706E-002 -0.531447436193656      -0.163034510774251     
  0.501215665374699       0.282493916336963       8.517777158721850E-002
  0.377309990012586       0.310019779587496      -0.167226495901598     
 -0.919607551105425       3.673630834652674E-002  2.318921931609794E-002
  -1.07557257621506       0.333601939036213       4.824832428432913E-002
  0.435916498619681       -1.35761657897057      -0.513007885161723     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.4450979801792       -11.8722143968840       -10.2198956711938     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -25.6874973061728       -5.50768395191520        5.68325966386366     
**************************************************
     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
--------------------------------------------------
  3.176391094587785E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89850268339241       0.260623900789474      -4.973974844948492E-002
  3.483189686695901E-002   7.98029184397611       5.539632209111923E-002
 -2.795032023223218E-002 -3.055001322543647E-002   8.03736965146802     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.61368369570172        1.66931783594193        1.51073335427528     
  0.838470272963431        1.28166114685054        1.36456141312852     
   4.73419837616943        5.59683069899958        1.57965493970196     
   4.39271916986014        1.26034659855927        5.36510506728899     
  0.764946945485685        5.40332711342521        1.32504027741643     
  0.353614174202435        1.25224341404843        5.45878601815000     
   4.33164334644418        5.29898650645741        5.36737495462644     
  0.487194375998920        5.19252508726062        5.47259548668242     
   6.53247500371324        3.56668176558592        3.41500292821893     
   2.53686624092144        3.35854700003738        3.30775552384864     
   6.61079575887673        7.48031806917978        3.37937822429115     
   2.67426336425270        7.35309787784404        3.35094092585327     
   6.59494901250333        3.50087394796171        7.43711467680338     
   2.66962270363068        3.34270574251989        7.43103155908202     
   6.59783562010806        7.54742434594025        7.32872740380969     
   2.70496192592910        7.38761554898863        7.48784610387284     
   6.83237577576698        2.98837579996013        1.48019319311831     
   6.43071221842968        1.64312375284139        3.61462251839467     
   4.65969026356039        3.77067008101096        3.06335706756086     
   2.29607309045894        3.73121951379302        1.38337665080571     
   2.78159047033558        1.48659800527580        2.94997242248310     
  0.454123502929972        3.16687881226575        3.83891624118348     
   6.26983554513282        7.72120135286542        1.25992288343804     
   6.70250194264756        5.60084744423050        3.02625307050832     
   4.50058937568151        7.29406795618964        3.62958048143118     
   2.89608154532022        6.91614592977815        1.29548580102345     
   2.23169422099172        5.22861698949767        3.76401676376103     
  0.758797562336221        7.42945669324083        2.99964392887537     
   6.29996947215963        3.95133573153767        5.19335677061128     
   6.36184951080300        1.46704049592371        6.94449293759564     
   4.63458409731713        3.66805083352424        7.86958166950208     
   2.81702960417289        2.92014604812437        5.05486097441056     
   2.72264021627830        1.35380824503215        7.88960565603276     
  0.562846051100616        3.05012009265379        7.23426240409295     
   6.99738677113155        7.45186949893582        5.42039707969973     
   6.88198310415666        5.51148636062576        7.56526007248863     
   4.67061196232265        7.20548984375149        7.02310238415194     
   2.55944896672360        7.79395158039021        5.50474455123731     
   2.52773198924902        5.32947016458585        6.98070135785257     
  0.539316876257197        7.71262531129512        7.70677601022914     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.988585893560     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.55991827350350       0.137064177464691      -0.817132852715561     
  -1.16559550787398       0.961148089294001       0.328169313678277     
  0.838929318375808      -0.494434905652849       -1.74452739419204     
  0.689593141650964      -0.321106464736600      -0.196166160978339     
 -0.586851106063124       0.510651339764132       0.502690763489686     
   1.03016052136796       0.537635369637406      -0.424492312963120     
 -0.115613595049234       0.321453086772909       0.242674209746240     
  0.194634640561011      -0.653352959085064      -0.429407649671189     
  0.817873212850039      -0.656004455285961       -1.54565284413567     
 -0.639321406887939       0.640593887982558      -0.302822204713971     
  0.198173843549563        1.48009708782074      -0.409030712591046     
  -1.89347404312530       8.619318237336228E-002  0.453029886600788     
  -1.00687808008114      -0.220284284607657       0.597858661309842     
 -0.486738980188855       3.621957537751690E-002  3.462281192153067E-002
 -0.915695196854083      -0.399577992751597        1.04351925757792     
 -0.337080088947003      -0.265225766166004       -1.28731361925030     
 -0.128007943699311       0.996396064521288      -0.177961566061174     
 -0.971008204529558       -1.14095955453270       0.754256842833657     
 -0.438899470344106      -0.170767742255922       3.017334864131024E-002
  8.229097719005046E-003 -0.288334179303212       0.915442866859932     
  9.040372748925281E-002 -0.834250826678792      -0.315760719786692     
  0.586046451281197       8.407554554653639E-002 -0.152180202533152     
 -0.400107342041144       0.195403850217400      -0.174460185557932     
  0.529220672594459       -1.34108192964014      -3.506750182257871E-002
   1.17523722127703      -0.406605189254789       0.218431939662687     
 -0.660484415761764       0.375419375408842       0.526193409168888     
  0.899909923216419       0.813769725134530      -1.433288076117778E-002
  3.546739240616303E-002  7.945883759895989E-002  0.262833612225275     
 -0.520547752982539       0.252785110737659        1.61507850148221     
 -0.857399294693120       0.692780289172454       5.012774765842151E-002
  0.196199630778807      -0.255412433709128      -0.633466633741889     
  0.612087131405334       0.451660277449501        2.58939091096693     
  0.960948198676383       9.926405708861150E-002 -0.483719686417720     
  0.776923013541891       0.166948783893148      -0.631873115399805     
 -0.116731934750819      -0.885707791023211      -5.257298460251066E-002
  0.187343998737347       0.550425416087790       0.195888487614434     
  0.631803455073936       4.660629315765059E-003 -0.204118883769474     
 -0.883231360008074      -0.123991653503060      -7.002986747380635E-002
 -0.769822200320563       0.164052790997629      -0.104571312989468     
  0.891711839156408       -1.19009455352344      -0.140916623886290     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.7514724547602       -10.5917008354029       -9.40284082353030     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -25.7674035564696       -5.17210178292683        3.79112920650567     
**************************************************
     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
--------------------------------------------------
  3.176391094587785E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89540861230592       0.266068433942094      -3.544431029176145E-002
  3.484094990621915E-002   7.98137655061553       5.415601966935556E-002
 -2.795049667771702E-002 -3.055020608232805E-002   8.03742038997781     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.61777052362482        1.67913745306706        1.52056040200061     
  0.837539443219007        1.28561618653976        1.38147683680973     
   4.73062398572173        5.59203065744281        1.58641160715500     
   4.38796190044102        1.26567816476321        5.36448880065390     
  0.768849592819431        5.41106387091177        1.33515482517959     
  0.356126960484177        1.25614553600239        5.45081927790601     
   4.33366743288744        5.30452657933435        5.37433956861931     
  0.499744861218257        5.18665927856834        5.47964349978600     
   6.54617828344406        3.58761701783105        3.42809117281289     
   2.54527564813253        3.37492824073507        3.30726808729204     
   6.62953509695559        7.49039503390615        3.40537557449521     
   2.67452698292435        7.36902365211830        3.36530790528524     
   6.60535456736689        3.49544233310602        7.44041198904429     
   2.66716959169060        3.34244487211095        7.42720004006508     
   6.57034989828381        7.55913397498321        7.36495377195421     
   2.70567306799582        7.39772212681776        7.49041518532358     
   6.83621968214221        2.98944739269060        1.51123280262110     
   6.42396675397471        1.62474491702770        3.64971123974982     
   4.68028846305199        3.76400395347768        3.09750545004782     
   2.25863404694490        3.76431736891009        1.33853940643431     
   2.80260925651879        1.51069673278583        2.94425635578809     
  0.436860989386629        3.17631593199483        3.83525441018992     
   6.25250178811576        7.72351364404041        1.20762215943860     
   6.68371374523381        5.61339188889777        3.06117383449066     
   4.47245871901961        7.32825387742259        3.62729276562865     
   2.84888690312342        6.90444798555873        1.27555390247737     
   2.20857695322723        5.20904659259255        3.74772466575747     
  0.776757545760373        7.39415561736047        3.00847593494464     
   6.31745301873591        3.95758843894475        5.22819012453955     
   6.36039263178996        1.50398629972392        6.95918852371310     
   4.64464790688981        3.65539481639500        7.90222302243663     
   2.82583115564750        2.92953570337913        5.06674852328618     
   2.70391348562138        1.38245200720332        7.89352933798033     
  0.510568436670590        3.03068828500294        7.19132636612858     
   6.97519174337315        7.48585139293721        5.43689472997299     
   6.90814153606860        5.49125889706352        7.55449302226126     
   4.63913389830784        7.25994798098765        7.01875116552223     
   2.52838434034096        7.83121619928456        5.50470836520380     
   2.48723130247509        5.34515818540717        6.97182049676513     
  0.513588516806025        7.69316433368639        7.67806948592875     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.782118169940     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.67288802552965       0.161712409913064      -0.962111809818931     
  -1.14842178554823       0.750327984590830      -2.255787897877838E-002
  0.683414810720382      -0.437864006485138       -1.63892522892258     
  0.925644523969450      -0.248824739588141      -0.135307936323910     
 -0.794807572098260       0.705149413068428       0.310729112193842     
  0.833327663934428       0.392409095610477      -0.223017830596817     
 -4.397087028096170E-003  0.235740343554259       0.295441535552415     
 -0.116803069588824      -0.399271374476892      -0.292130526064659     
  0.448742904576307      -0.974332048697726       -1.20980739745582     
 -0.715072815217798       0.485829222804159      -0.353602569551901     
 -1.853653235963486E-002   1.51558584837263      -0.324494741159007     
  -2.17851013946769       9.309284745826277E-003  0.295177536754035     
  -1.59622721098420      -0.135733498553528       0.630063849583476     
 -0.502372258979289       0.132349046445305      -9.394586786823278E-002
 -0.480616548170436      -0.195299447151992       0.163356584912612     
 -0.741487368553569      -0.103454862237180       -1.42037952177582     
 -7.289970910581364E-002  0.971785012008108      -0.184797987311435     
 -0.862034589596920      -0.825681167015427       0.475318367027790     
 -0.733894172440065       5.711447190697089E-002 -0.179655986495136     
  0.340464564576140      -0.641038240485848        1.37498923347575     
 -0.171646759190707      -0.845206075686640      -0.285806127279818     
   1.07222805625615      -3.680147572526282E-003 -0.179045205210139     
 -0.427673590725672       0.115987437244723       0.522418669258835     
  0.424568942262093       -1.30497031795221      -0.179363659710262     
   1.66421343487810      -0.575929630467609       0.194187784413432     
 -0.242726006544376       0.316489301256129       0.970897673564940     
   1.13225588362604       0.992917961360599       1.395610529311297E-002
 -0.217669638318133       0.405552223171995       0.173258010905732     
 -0.748217112235096       0.307600910510431        1.24203699685487     
 -0.951264497688170       0.446232329670773       0.130958122936663     
  0.222454901527084      -2.384468476876994E-002 -0.587295452255480     
  0.461314838176942       0.608104671822967        2.40855926680591     
  0.906437244678392      -0.121162347340795      -0.373767710888892     
   1.51359866968402       0.121376600996515      -0.531279366666891     
 -0.171760533670491       -1.10543813819754       4.397929179127028E-002
 -0.122736647854116       0.668485417909055       0.361853699319920     
  0.718847131422061      -0.305730308381136      -0.185828301982981     
 -0.750636839900588      -0.268297276518627      -0.284416775627069     
 -0.397304822430461      -7.111398621586667E-003 -0.222389625188997     
   1.15014663182992      -0.881736736248673       0.253888817989722     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   36.4931940190739       -9.05876128665176       -8.13791116652526     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -25.7370638145078       -5.21373900171635        2.40726560941301     
**************************************************
     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
--------------------------------------------------
  3.176391094587785E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96605725549260      -2.408505156524918E-002  7.413819421558365E-002
  3.502945785058513E-002   7.99512431994336       1.712127065388983E-002
 -2.765870417470206E-002 -3.023127360703151E-002   7.95351279296565     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.72273985423803        1.55987577706288        1.34796574881871     
  0.902913266454365        1.74287142197937        1.37383100790529     
   4.77734526744607        5.62872298030603        1.37410810244062     
   4.50501169493845        1.19264325195924        5.42796947818936     
  0.760469776442493        5.62700181129047        1.51279194177721     
  0.474033191110045        1.09763810540328        5.43254022524104     
   4.54326923347389        5.28277858830796        5.45918426207090     
  0.536197943683121        5.12763922233068        5.40369849634649     
   6.61000896372830        3.43794903039756        3.44040651189149     
   2.66842758462945        3.36645243076746        3.45221451582850     
   6.61933296728272        7.42131874403018        3.37144068824642     
   2.72573172037783        7.44582406263155        3.45332451183182     
   6.60657961757066        3.34932439189968        7.43678145768840     
   2.69974214055179        3.45394314334084        7.30174663563745     
   6.77399853826581        7.23216255995171        7.43383385103582     
   2.65912607010002        7.38677695406835        7.36325785453155     
   6.67088753827283        3.07140098423150        1.58769651228261     
   6.29885517733611        1.38949854146132        3.70715923055876     
   4.54849418191816        3.81638341021088        3.18326037767029     
   2.30982670800496        3.78592402675297        1.25884331142341     
   2.86065114436526        1.42823187895983        3.02362795880868     
  0.721855719338171        3.23417796276900        3.44256141972669     
   6.29497467709250        7.61054442837402        1.40836614092801     
   7.04397950713170        5.58076901819177        3.29040731269458     
   4.70562555926598        7.15673307804346        3.75515880914236     
   3.01353984300858        7.07170290784833        1.26715239864834     
   2.45297588659994        5.47478710079894        3.61060773251637     
  0.753092613937767        7.81462647304582        3.24488610850578     
   6.46629523617065        3.72600071210425        5.33432990636532     
   6.36087322602730        1.36244193254252        7.11803787106554     
   4.81937081689975        3.83097062650710        7.75128548570569     
   3.26565387929647        3.09898074264442        5.49717536394981     
   2.91259331342116        1.40252316084262        7.74353143118640     
  0.600198109005720        3.09252777703625        7.05361993300184     
   7.34848082223644        6.94536796208401        5.62488268362324     
   7.05140629686359        5.21869133562693        7.68711556187793     
   4.97349718995436        7.10940280628731        6.94851134878702     
   2.44155335580785        7.82857391218230        5.53766802709222     
   2.60808420082027        5.48855221137682        6.85374439685669     
  0.629723206134207        7.71267427719224        7.83566023555907     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.383372822740     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.654160935126379       3.362167082019838E-002  0.604939640484803     
 -0.652392285657133      -0.752762986128678       0.249985889040079     
  7.039212408987081E-002  -1.01049176261978       0.678350805410572     
   1.18786935751443      -0.224791136419738      -5.021346005003634E-002
  0.591201353543345       0.204607362341733       0.188241561651883     
 -0.482174041234068        1.02801143909632      -0.308635837871588     
  0.416984417346829      -0.160509284377570       -1.12629503216306     
  0.957268619339663      -0.682338150092262      -0.519360042320317     
 -0.443317493108603      -0.385046758587007       6.629800303946244E-002
  0.468555705221722        1.33615749535081      -0.498652000409024     
   1.01717556175839        1.08928044443445       0.885736253270787     
 -0.688376826373837      -0.320404497720265      -0.415127518391018     
   1.15871050188739      -0.378423362499887      -0.282809517453010     
 -6.340717749115034E-002 -0.142845740783939       0.886893137237181     
  4.364756613076154E-002   1.13300854989453       0.605826947213451     
  0.129059605173212       0.338019441298569       0.449116695361847     
  0.874972496611191      -0.121180910407779      -0.295764165125578     
  4.910622246609019E-002 -0.648669903127238       0.371225251529995     
  0.823362641648673      -0.266197153818582      -0.266715619620473     
  0.156340923810435      -0.102959748146291      -0.664286274547684     
  0.663147477939740      -7.030320252866934E-002  6.670628575736021E-002
 -0.342514520652388      -0.190833580958611       0.778958388497196     
 -0.231004384839057      -0.317414580097338      -0.838216746310370     
 -0.341041362593951       -1.08520081679044      -0.682926212847995     
 -0.550916106916588      -3.813639055538116E-003  0.198364751785273     
 -0.301589529656631       2.525355994090179E-003  7.735446593516099E-002
 -0.442725925199046      -6.175546055882431E-002  0.446513692297981     
 -0.207861850942401      -8.407961631431672E-002 -0.691969094271829     
 -0.178098342667368       3.441788786955324E-002 -0.165515963713895     
 -0.217450999490909       0.336173140120061      -0.162853514688352     
  -1.51681659606968      -0.554444088894251      -0.355565881945759     
  -1.13158523515316       0.614329384850893       0.163280395381184     
  0.141242716596103       5.364234833332829E-002 -0.227370984639371     
  0.416733805119380      -0.312753385296151      -0.182376125575528     
  -1.10562698859697        1.59971333161606      -5.830608679605732E-002
  0.209199045913576       0.972388740200758       0.595790913383970     
  -1.16139391032855      -0.259498979437853       0.245132617727546     
  0.453573447944931       0.180213774712527      -0.267997236883988     
 -0.598334555186810      -0.583814214855679       0.508785485190276     
  0.136775770168417      -0.264860422868788      -1.343590591169484E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.14056520118798       -11.0788019417618       -4.43241665665466     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.28548984501325      -0.533674970016691       0.608782924625240     
**************************************************
     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
--------------------------------------------------
  3.176391094587785E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96920013809046      -2.501852813499487E-002  5.971052157882646E-002
  3.502123726850079E-002   7.99278288833740       1.652737034715239E-002
 -2.766316692154344E-002 -3.023615143932276E-002   7.95479609654371     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.73180189691447        1.55426893367658        1.35428750312024     
  0.899643694650465        1.74683144112250        1.37651452848875     
   4.79233650231195        5.62716959984295        1.38000209271065     
   4.50976298827588        1.19184316285831        5.42040732457830     
  0.756972728172973        5.61601208879431        1.50814393129365     
  0.479417822364285        1.09887452138081        5.43143146997108     
   4.54853492772214        5.28637519657165        5.44095479504115     
  0.534546296628497        5.12967826568763        5.39858944427001     
   6.63574735192752        3.43751762172024        3.42053893118461     
   2.67106742052515        3.37349076441112        3.44815163803873     
   6.61359306162012        7.42125475627472        3.36203191026748     
   2.72139801676112        7.46433995523839        3.43978538963680     
   6.61842350511689        3.33750225289048        7.44031801216468     
   2.72463508763702        3.47445738770708        7.29631713099756     
   6.76827192058047        7.23691543965093        7.44124263667167     
   2.67521712736858        7.37521401771242        7.33892158884547     
   6.65765296030688        3.06495393414488        1.58345359023159     
   6.28802589304830        1.40648421418853        3.72102287985930     
   4.54109796935965        3.79915686929312        3.13911048835752     
   2.32312593343043        3.80444745966262        1.22208299028987     
   2.90655442242473        1.42565752552952        2.98060968049432     
  0.673561577115888        3.25969390000241        3.51139545045529     
   6.28385080003326        7.58656544435900        1.40874545419242     
   7.00301483401688        5.60739748196947        3.30036249097772     
   4.69077227381008        7.16850437514830        3.74193911418715     
   3.02847540936662        7.09259771353418        1.19795692764175     
   2.49721331047382        5.47401550182909        3.61491447675201     
  0.738127765913983        7.83035537408756        3.21068019205027     
   6.43324280103269        3.74205870660246        5.29162775884181     
   6.35266380470671        1.39054989961560        7.09447825179002     
   4.79532122527879        3.81018089999516        7.68709494366798     
   3.26662231224229        3.12548513891932        5.45756915713300     
   2.88389029228571        1.40642042211855        7.72417464096849     
  0.591972394510505        3.11690888380124        7.07451958576237     
   7.35967719531290        6.96352432998021        5.60566465761484     
   7.03583376378380        5.25796232397256        7.72899007917667     
   4.97103305780346        7.06064592480814        6.93611695393691     
   2.43432704575717        7.82056380263522        5.50263097056450     
   2.58431606803932        5.48429466492415        6.85222681302296     
  0.613509496465997        7.68124224077617        7.82563587199553     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.511327261927     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.398145263030168       0.112970322554913       0.388500012036697     
 -0.421290907791141      -0.846219704103222       1.746079573519432E-002
 -0.135684837816267       -1.19949892149228       0.428596791760635     
   1.07869583333058       7.537602984402279E-003 -1.725029725747337E-002
  0.597672010391989       0.436303935550723       0.102189034495112     
 -0.554216473339701        1.05318423443426      -0.169053696508460     
  0.354100149946005      -0.283417252560865       -1.19724958059828     
  0.846233877695755      -0.622350827106949      -0.336751198115562     
 -0.983871177258796      -0.310519826804484       0.421063610864869     
  0.471700229076466        1.30110057385374      -0.488746705365177     
  0.936193846958488        1.42688757120921        1.04055149914771     
 -0.596762640980361      -0.543952678269532      -0.459779621375666     
  0.754028435186497       0.182171784848332      -0.458334941956701     
 -0.159549871523606      -0.357831907332698       0.581831973044893     
  7.509029487961380E-002  0.979017621739790       0.190156654229865     
 -9.990649901044861E-002  0.542541361727015       0.173553975295932     
   1.06368167747241      -0.109415650145779      -0.404855836487550     
  0.129073810940626      -0.842581921509102       0.212604833235677     
  0.948873099391363      -0.246212816745411      -0.302386226058393     
 -2.681840995027515E-002 -0.171204185931559      -0.254538485146888     
  0.207302952369920       8.377445898580128E-002  0.200073536218742     
  0.284387312670822      -0.302690808884431       0.319712002334367     
 -0.197157348571157      -3.415870088749713E-002 -0.889597350938527     
 -7.616724421463229E-002  -1.45786195659236      -0.909372857733199     
 -0.416107707748601       7.541316245084434E-002  0.131912498199220     
 -0.192935751711378      -0.227478733770473       0.766007053680226     
 -0.711013204456921       5.746417004921790E-002  0.283134258644181     
 -3.939503780687935E-002 -6.910894420448847E-002 -0.642348446405821     
  8.178114788529166E-002  7.689379573048916E-002  9.196397199849130E-002
 -0.160043082497079      -0.111960212799317      -5.330214052278201E-002
  -1.11492025271566      -0.392279700990101       6.140514138160599E-003
  -1.19160165450537       0.354613916138280       0.460968040492508     
  0.246109495435148       5.881577842793523E-002 -0.216256032622561     
  0.410621676984632      -0.368705592168288      -0.250276638181602     
  -1.17356703513107        1.50729199943878       6.409970172484097E-002
  0.164144148241008       0.406212534723061       0.423057942022766     
  -1.02659459387759       0.153652315360390       0.330415747017851     
  0.482315198566831       0.200656739589385      -0.119491840837594     
 -0.540024635190764      -0.556785455215859       0.372161283820989     
  0.274428132133772       1.346131989296538E-002  0.180996647068158     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.06277766166811       -11.5303868470856       -2.60315213509850     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.42818682223135       -1.10609953406383        3.42746627269351     
**************************************************
     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
--------------------------------------------------
  3.243832817522754E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03501799472603       0.103467830702523      -0.173032749738114     
  3.455204864303123E-002   7.87429650894555       1.843144786322960E-003
 -2.768594811541103E-002 -3.026105153957137E-002   7.96134703673425     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.76600945602443        1.70418779875634        1.35426404665284     
  0.909984306766429        1.40052124046806        1.24568584014563     
   4.98785384363307        5.44822286696540        1.31442459371120     
   4.58590903466796        1.33991769588786        5.29508012659167     
  0.780427261003701        5.57164449453811        1.27795637209275     
  0.513325378993301        1.52839174232607        5.38308492200348     
   4.58156704466622        5.43689591789535        5.06984152655468     
  0.619631979691169        5.26561218575404        5.30133729156152     
   6.67269340072615        3.48366548924635        3.22071674820752     
   2.67758040666593        3.28094597983412        3.30878219262272     
   6.82240102422721        7.33251860946351        3.20778844519156     
   2.61738526451299        7.30367932141812        3.32977817880130     
   6.51016434885940        3.58283477398870        7.22971715975977     
   2.67419533560145        3.43044554244616        7.35571389826194     
   6.64269012785698        7.49909110291889        7.10165564155291     
   2.65900844042326        7.32952680402595        7.27845122297104     
   6.89427702957139        3.21194227401222        1.30003132640526     
   6.45247432780624        1.37426958584211        3.67390920191298     
   4.56188693560057        3.82719921711882        2.96923518477671     
   2.09197356318607        3.55502811132279        1.24775164185736     
   2.94778441251659        1.42683911045317        2.79890734826323     
  0.841818016676837        3.19463415503992        3.76656785282007     
   6.46639634382506        7.68384712598603        1.04354893615860     
   7.06706848255499        5.53701030522478        2.85149263611143     
   4.61682609211322        7.20381066058318        3.48609775142601     
   2.95684397247740        7.01277700761596        1.32786224717046     
   2.55482858747522        5.41821138381499        3.68106053038604     
  0.820479688295807        7.53188854472235        2.84897840639041     
   6.46570074718485        3.78315060989501        5.20860770507787     
   6.26563872564178        1.42425595885693        6.84840066572414     
   4.52048044390914        3.63533579954641        7.76348780234992     
   3.13762323505875        3.10655216270260        5.65157509600115     
   2.84022022632657        1.43465555663945        7.70437192552227     
  0.679238093352795        3.24684249778821        6.98549034033780     
   7.03974557553999        7.01519003954658        5.16205824703203     
   7.04061427092827        5.46994443258951        7.44597238270353     
   4.55210734106475        7.12412876872320        6.83445463805776     
   2.36300596415911        7.81836338231668        5.34764150007297     
   2.34830488008510        5.43568987588959        6.93474913078800     
  0.692980294860320        7.74629871396289        7.48012624243415     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.857793785188     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.486946597885016       -1.06942920683796      -0.602793303253112     
 -0.592084099084790        1.60456951920256       0.231488594728460     
 -0.694295717071568        1.62131544245332      -0.564546526630287     
 -0.407545341418353      -0.421845838777563      -0.440818419673794     
  0.396004592307226      -0.820857758863326      -0.445202826927766     
 -0.317217475632814      -0.595123870627937       0.493848136517452     
 -0.163058728365139      -0.584654363473237       0.846998865684505     
  0.115279762917547      -0.798938114877883       0.563381379112674     
  0.698558792794585      -0.479715207357083       0.565476808676017     
  2.633077025320845E-002   1.89501427313945      -6.549187090501923E-002
 -0.746781216024894        2.33040734594860       6.907292640024290E-002
   1.73779227963180       0.957175110306776      -0.567675496538772     
   1.48702941129906      -0.985508761817129      -0.379542439253405     
  -1.72364203107757      -6.835893950072817E-002  0.929455792366918     
  0.573628748705133       -2.03624152445136       0.387383017496814     
  0.121218285835664       0.768875212919533      -0.280474269949466     
 -0.288976751694834      -0.220299961099029      -0.297165173915642     
  0.233716389386680       0.430266772336086      -0.673206101574624     
  0.449206831902831      -0.867804679962122       5.345538067894685E-002
  0.530322934326636       0.817848445892413      -1.355854099783893E-002
 -0.250519389701839       6.528978344721892E-002   1.06052450092883     
 -0.770496444580854      -0.154322643869262      -4.165904683724183E-003
 -0.374374347637663       6.486143181711820E-002   1.19748545447349     
 -0.390552736794800       -1.14081200343326      -4.736127101993815E-002
  1.195697786772883E-002 -0.409636945775941       0.324438238740376     
 -4.759758886082355E-002 -0.611463393713369       -1.32826215843513     
 -0.713059607743569      -0.886533456502792       0.298150758536996     
 -0.745999982459625      -0.206498752641641       0.780880126999216     
 -0.395316086765382       0.342979937035476      -0.509584420869383     
  0.489372037657051        1.33120138279438       0.206624350831013     
  0.529444178947670       0.399434544501909       0.434271712149011     
  0.114179867949678       0.272842188972281       -2.43771089768678     
  0.507161839077783      -8.391981897988929E-002 -4.138141577597637E-002
  0.341949561006977      -0.378339885177653      -0.306817631712571     
 -0.552535633175612       0.548796031293677       0.184441701853769     
 -0.741620868613765       0.922947900817371       0.203270686199856     
  0.335689530533900      -0.121092751928369       3.894601321945480E-002
  0.224719275492166      -0.185929061054227      -0.296884881812826     
  0.239564924083882      -0.361557727378765       0.389801278282364     
  0.277458888714593      -0.907730034160245       5.650514039178840E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.37241393745836        16.4069953901631        13.0720624766423     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.39995634380126        5.99495956518688        20.4527256014700     
**************************************************
     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
--------------------------------------------------
  3.243832817522754E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03390867055452       0.110961185780381      -0.169306388164866     
  3.455387564119148E-002   7.87304808675557      -2.678969174190853E-004
 -2.768905166230181E-002 -3.026444375109063E-002   7.96223948996393     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.76467196036528        1.71334220729826        1.34666934613330     
  0.902665559776813        1.39339488302059        1.24302347668754     
   4.98417660758757        5.45685502196927        1.30563466161107     
   4.58133996117706        1.34615976505855        5.29213548916448     
  0.781894672973671        5.56739847644541        1.26361312594199     
  0.504161967196465        1.53591279833569        5.38255501952895     
   4.58216018494590        5.44218018155918        5.08103772388228     
  0.618190991716993        5.28352120390597        5.30673607492446     
   6.66346193533819        3.48604366053473        3.23043081518368     
   2.68467651633414        3.28397396353364        3.31218066387659     
   6.82293494894007        7.34954631119546        3.20440793182968     
   2.61810028412698        7.30001817635825        3.31758540650749     
   6.51392576317193        3.58054444823497        7.22895418318558     
   2.67151657607637        3.45001565110711        7.38610643873750     
   6.66569389514795        7.48842303110278        7.08673977965573     
   2.66818271305230        7.33555217768777        7.26253396381337     
   6.85454731044312        3.17978817645725        1.31205311885919     
   6.45633426925492        1.43404178556621        3.64023359947671     
   4.50484348630545        3.78700223682876        2.92528005070677     
   2.08374798485392        3.58345645852215        1.28514450611796     
   2.95182914132578        1.43249879769343        2.84946476330641     
  0.811565076887232        3.18480559186263        3.74389730787323     
   6.43872879862880        7.69466841480154       0.998431701842004     
   7.07428717468895        5.53959650048534        2.81962366460532     
   4.63217066497548        7.18963130911999        3.48739633609718     
   2.96282844509866        6.98483661260288        1.32889057326542     
   2.56894790750295        5.42346495733295        3.70452524518949     
  0.825680120059433        7.52884995520322        2.86610634324050     
   6.47887386944731        3.76154328401925        5.24602824363764     
   6.26256231214067        1.45051910002441        6.85588312798125     
   4.49633439229769        3.65655722594928        7.74265057487713     
   3.10664949420725        3.09738549459539        5.66576172915149     
   2.81792821858687        1.45108455051681        7.70228498907160     
  0.694696520509825        3.25171302912532        6.95751974127620     
   7.03599711176574        7.05240333996876        5.18487070869765     
   7.02833739289007        5.43811296653622        7.45632489779973     
   4.57828363359483        7.08885129019805        6.85434477500934     
   2.40319649084598        7.81867876499003        5.38000585130435     
   2.37068955098828        5.45824708345975        6.91197148064805     
  0.668498347155168        7.71111653999816        7.50875452799105     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.957937963285     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.436483378479722       -1.07291981774715      -0.530058357771361     
 -0.554436647382747        1.68925137253638       0.441823981187726     
 -0.678564525435964        1.59165240202364      -0.520867078348984     
 -0.411241003683467      -0.324658765268234      -0.383717624062724     
  0.409747131092517      -0.692698529500875      -0.271598911957317     
 -9.294257623880024E-002 -0.473095934054781       0.373117373298822     
 -0.297483684450748      -0.629485791992658       0.840259994218806     
  0.254645680812410      -0.995313986440067       0.389435881004913     
  0.769699339758610      -0.422268291861252       0.469118806434228     
 -0.718181923392097        1.84287554269372       0.120827585266508     
 -0.775157006795375        2.17458301122684      -6.238284889537126E-002
   1.97974507172278       0.916919777748535      -0.320240818488855     
   1.34625822400049       -1.19671814653907      -0.203997113056001     
  -1.85170421459129      -0.214610158495417       0.235204185524594     
  0.128946065015150       -1.49116218708144       0.616788248912673     
  0.202703396308444       0.646495017199101       8.748851265052676E-002
 -0.195946579135018      -0.102800793570272      -0.668723598708818     
  0.119621254656661       0.133447328809529      -0.510998583394698     
  0.969271894979197      -0.603732427523356       0.226984157424711     
  0.459637249491746       0.584975692071395      -0.358811957611996     
 -0.231543838578816      -0.143457580351432       0.756133491996526     
 -0.269666951945803      -9.354965371390692E-002  0.113360621301946     
 -0.228453323674804      -3.753001535643321E-003   1.18328420694563     
 -0.540876042031899       -1.19412186969043       0.221179811783583     
  9.613288796860878E-002 -0.298882255289623       0.269148545816343     
 -0.108720132611918      -0.415184594261909       -1.51834218620140     
 -0.813780108524250      -0.909155096610339       0.340137312505922     
 -0.973427544103690      -0.142763305357172       0.637229077022597     
 -0.540301778749805       0.542646532746062      -0.793991350693661     
  0.517713182485536        1.08761998664246       0.150503264790789     
  0.900381100038938       0.382392577957137       0.581834252287348     
  0.205020903417030       0.262526666757514       -2.36631248677684     
  0.511943671085281      -0.299967726319324       0.177053885333863     
  0.287134715560730      -0.260139633126358       3.654596277138515E-002
 -0.442757006396140       0.438605378240514       0.213538027379639     
 -0.667000076896234       0.965384961003876       0.143383833717809     
  0.394318861876557       0.113338289426029      -5.122298496777558E-002
 -2.733250438442139E-003 -6.406061884839284E-002 -0.360504329784405     
  8.754797761676909E-002 -0.535521326248273       0.428323455229581     
  0.343731064698114      -0.832772984752982      -0.139734998343837     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.06301491564743        13.6204138742982        13.9770158064669     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.56612227407869        6.92672898191537        21.0175711645509     
**************************************************
     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
--------------------------------------------------
  3.243832817522754E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79651537058807      -0.281737072852923       0.168878697608506     
  3.495276130224510E-002   7.97184037131682       9.755710294715496E-003
 -2.849071869161983E-002 -3.114067479755488E-002   8.19276616007486     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.50845754193607        1.53674476842896        1.29428937798038     
  0.674543231553194        1.60718215613851        1.25977294476673     
   4.56087126262759        5.49191167364979        1.54275896316421     
   4.35220764476002        1.21910981767368        5.52661035816673     
  0.655416628120951        5.75497347587576        1.26314809572383     
  0.513561710473657        1.51545330151191        5.52884013022936     
   4.43776497822579        5.41569027557581        5.45561730950287     
  0.463661734168328        5.35815175458116        5.48036796600449     
   6.40863679257419        3.20271927226594        3.53439120539714     
   2.41201519185622        3.45645553468597        3.44219795007172     
   6.47915343709444        7.30102784931193        3.40934168927452     
   2.56931538429617        7.39454489484051        3.40843672795170     
   6.29756872937994        3.31907777806398        7.60008225802651     
   2.51225218337836        3.34962697986675        7.56195775377980     
   6.41059519119975        7.22806973801083        7.59530207979746     
   2.56299547417624        7.41940017700766        7.58140414601195     
   6.74021892082246        2.78576131077151        1.70479684958936     
   6.30469092708861        1.28288350752027        4.01850648413927     
   4.41679221105317        3.47056101250980        3.31493391546236     
   2.00928604089256        3.65004210953738        1.41369162968267     
   2.74647350199142        1.44737734019938        3.21536157333925     
  0.515544488154129        3.32303853247729        3.94501865493239     
   6.12754649398335        7.45601802235235        1.48108321158436     
   6.55211427950902        5.12206625551494        3.07911516978814     
   4.50828926850946        7.17292544642361        3.82422957906763     
   3.05302381291632        7.27961700407460        1.45238556647794     
   2.26208089907246        5.49952656065310        3.75573814966894     
  0.575583661729587        7.56776928827348        2.71702900939474     
   5.98673138644750        3.58536251712151        5.40217113746447     
   6.33942828445528        1.40301147450734        7.28862956746275     
   4.42375832284668        3.66002904460271        8.04456158478851     
   2.98000151550789        3.14442529678075        5.34013113182746     
   2.69119543550957        1.34491022455222        7.78736480598995     
  0.510392990363342        3.13140717507398        7.17618623678166     
   6.63150897334926        6.94240053794033        5.61064203544185     
   6.61374632659236        5.24884550641329        7.93390275179680     
   4.47871532351930        7.03144950847864        7.11456090652022     
   2.31158892829173        7.65891382090402        5.15696274371264     
   2.21548109605241        5.46912555094830        7.32571657713777     
  0.526730815560894        7.66831262897685        7.73748255867783     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.699443024751     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.450048682740034E-002 -0.312283825447494        1.58138052441481     
 -0.214860082703586      -0.267798483894782       0.235752805931168     
  0.623463383846839      -0.689542194294636       4.095891068291159E-002
  0.795549300358683       0.547255185647941       -1.31609200451488     
 -0.450616840858975       -1.19839503649954      -9.296884198845226E-002
 -0.611015420159714      -0.694596586576563      -0.607447954069491     
 -0.420517806487887       -1.27927300978997      -0.401889875201588     
  0.176630763275239       0.249791134802357       2.538173134903655E-002
 -0.702184738302377       0.400858375203243       0.688546203706696     
   1.37404216001616      -0.542809004218326       0.330367307670612     
 -0.300945763994887      -0.223413676336476       0.933275727127389     
  3.226168767270497E-002   1.01621991108215       -1.41115700427911     
   1.25613672951202       3.759448435577304E-002 -0.177288552067588     
 -0.407432486409562        1.51185996253027      -0.574167367713397     
 -0.120108855269168       0.414415756457531      -0.248333582465066     
 -0.469678153589482       -1.36823965736382      -0.486648934345555     
 -0.740652685880519      -6.685510890589405E-002 -0.456223001235356     
  1.047279200518096E-002  0.185597654376132      -0.153965153612064     
  0.345321958664376       0.489592908767443       -1.99167735869923     
  0.398644118810220       0.110207002741532        1.05834510082383     
 -0.428301752818702      -0.366485496723934      -0.876553102673452     
  0.237069666283545       0.257510820827017      -0.105882599392195     
 -0.692336335749267       0.624191092366674      -0.835519991826569     
  0.160608783711781       0.394076740548074       0.194250127863069     
  0.325332112631078      -0.124344388020691      -0.385983546185240     
 -0.572455029486408      -0.329015321066409       0.300633567890520     
  0.189884790019890      -0.771976837015425      -0.498409124700729     
  0.572335380357961       0.599717905266356       0.953803805652579     
  0.713081540241922       0.631030007909584       0.679650398503689     
  -1.80179681074160       -1.00622751976346       0.273465491442735     
 -3.403203569329611E-002 -0.727446511497767       0.117702253051543     
  -1.20436892049082       0.206893005619775       0.928526422792484     
  0.526130249966054       0.757364997269473      -0.263168259034776     
  0.600885430422093        1.11350846490304       1.202004758887100E-002
  0.990273455788847      -0.451815965151886      -0.715805744600160     
  0.102556941971497      -0.810518065009032       5.299811466159444E-002
  0.103503278048416        1.03890372593375       0.954029035141594     
 -0.856172261247349       0.617977409524586        2.36140974517052     
 -0.127714653342679      -0.270862160888784      -0.274605269242906     
  0.566460999655223       0.291673749560811       0.132462694822794     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.6861418777403       -20.5874069437220       -33.6377223109435     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.9525602679461        4.77898185933230       -14.2357342878676     
**************************************************
     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
--------------------------------------------------
  3.243832817522754E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80914342496751      -0.259375204354599       0.170023665071250     
  3.495233649974404E-002   7.97350848674371       1.199381241738041E-002
 -2.850847421038040E-002 -3.116008177853224E-002   8.19787192152674     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.51729362985633        1.53759022563009        1.30734420463145     
  0.668358608146526        1.60658704108967        1.26550619798921     
   4.56715309263453        5.50214872530485        1.55099125340085     
   4.35091523131038        1.24533065130323        5.52112372280664     
  0.648342025211181        5.75895076189080        1.24960259049370     
  0.520488149483031        1.52354725388324        5.53240461113010     
   4.44038309492489        5.42993002381927        5.45518308086179     
  0.456690837265267        5.36501837773386        5.48647649504232     
   6.41991903380689        3.22815906868120        3.54724690536152     
   2.41915314332833        3.48898847238433        3.41971474946321     
   6.47339930748621        7.32123914327677        3.42459883714862     
   2.57460631479818        7.40779321907171        3.41850109766929     
   6.30940991784449        3.34406403741424        7.62826788275893     
   2.51843285680149        3.35531935910207        7.56084218797835     
   6.42604666609349        7.25072712008299        7.58624489932690     
   2.57210643916443        7.41715394549106        7.60172700155676     
   6.77153830593137        2.77204276388700        1.68774704538997     
   6.30935642389518        1.31775991163643        4.03261371979213     
   4.44077472336379        3.46512505573178        3.33619237392972     
   2.04509776263604        3.68780277403745        1.42621646433204     
   2.74119540596390        1.47877790315379        3.18389226507717     
  0.530676310129194        3.32491454308489        3.95608812999999     
   6.13963731983216        7.50915598985836        1.48945473181706     
   6.57969914922370        5.15579441077036        3.05203861576261     
   4.47467205898447        7.23514289763533        3.82239269007567     
   3.03466485453009        7.28871464792813        1.46545927450497     
   2.30348142893690        5.50730350374320        3.78357778119280     
  0.551184638647894        7.59812304232566        2.70718330737069     
   5.95093401750036        3.62075768523334        5.44529340149121     
   6.34390015544505        1.42347559704371        7.31697620662019     
   4.45904698976554        3.64639879277308        8.06592218582790     
   2.94784422793594        3.13533322866985        5.36103285518837     
   2.71085531011474        1.35186022197747        7.78808157771397     
  0.512623527289897        3.15865708174596        7.15942915980311     
   6.62548070714765        6.96435061935486        5.60909028913133     
   6.60622248910516        5.23980562390554        7.92437945499345     
   4.45955586248001        7.04076533324610        7.08869803241946     
   2.32724538980850        7.64502548765936        5.15591372239982     
   2.21961282194813        5.42717313633653        7.31502911286062     
  0.519990011256811        7.67690838604489        7.71885607468934     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.697155779737     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.105104669691411      -0.262464587188721        1.44122163673824     
  6.061490345232485E-002 -0.359088911350932       0.136731271452561     
  0.567263594371504      -0.629006436749610      -7.123931532197791E-002
  0.780085872703801       0.570238633973110       -1.11973458777047     
 -0.398490869403751       -1.04667836848132      -2.599883991124292E-002
 -0.571420320989861      -0.650664459350946      -0.533955954086731     
 -0.640390407533333       -1.18852455299723      -0.374877737528632     
  0.294899690901689       0.115206285115394       9.946505005033240E-002
 -0.627914643471128       0.233868173321097       0.566960759862258     
   1.35581058543949      -0.820882064706403       0.697874675038697     
 -0.236268864621906      -7.980051650915141E-003  0.792706912606383     
 -0.177878437168463        1.05922152984144       -1.69088160391915     
   1.35670034042592      -0.419091544278988      -0.363643233739943     
 -0.276557040267731        1.42276152255929      -0.546859304238604     
 -0.466103286843876       0.444863839727484      -0.137799871384728     
 -0.504006623131264       -1.29248411201157      -0.615258524887915     
 -0.954397144095698       0.340758554606251       1.224545518209721E-002
  7.990006277362650E-002  0.159846093520179      -0.150097162732542     
  0.271711637243505       0.614598972655291       -1.99669136901272     
  0.245725668322796       0.140884302540528       0.965100920695702     
 -0.510174010435781      -0.411791406874732      -0.745001935187163     
 -3.643727818566123E-002  0.421890453924487      -0.194014618875036     
 -0.806894810675869       0.372810263662443      -0.876960615770993     
 -1.234783955563528E-002  0.199835400406725       0.317797567584330     
  0.839760739473360      -0.331975370763132      -0.387113033851258     
 -0.469374308024831      -0.506228457597000       0.169018294934403     
  4.856809961517496E-002 -0.829096663993160      -0.624490257910285     
  0.787813512712364       0.304120394691641        1.03739675699615     
   1.07514310863511       0.471802400803425       0.203227805327066     
  -1.66110723766115      -0.842992049338513       0.135321355500212     
 -0.440942062148314      -0.564459335579251       0.239202091720329     
  -1.05412294558817       0.209209556192460       0.661860507674368     
  0.367992862692569       0.860172048423535      -0.236825660751010     
  0.464806236300143       0.989421041828436       8.645429322738772E-002
   1.01229413038051      -0.486348020750138      -0.848554175989663     
  0.266825130323704      -0.322061480697216       0.245064749733463     
  0.393356729701475        1.08185327724817        1.19692041745104     
  -1.09350047917448       0.835486784647101        2.51005047813578     
 -0.111189708271172       1.333466001890844E-002 -0.164224147767372     
  0.699163692041720       0.107411391236677       0.178302635489896     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.6367127446489       -25.0557592883617       -36.7774607664388     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.9179919403960        4.95666389539457       -13.6892202543152     
**************************************************
     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
--------------------------------------------------
  3.243832817522754E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82209921772450      -0.234186420243269       0.172291932722522     
  3.493980696625553E-002   7.97330972296899       1.536210604492058E-002
 -2.852097566863307E-002 -3.117374601249131E-002   8.20146682993326     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.52533924391498        1.53942986316695        1.32311052607400     
  0.661924027304395        1.60527845704426        1.27087646338754     
   4.57419593724337        5.51175824966333        1.56083623474388     
   4.35187316112410        1.27489973721331        5.51406139211509     
  0.640526509534687        5.75996829284185        1.23673105630436     
  0.527194635261841        1.53010059668037        5.53456848483311     
   4.44138587050533        5.44285558603309        5.45408552914661     
  0.449634136225236        5.36911799987549        5.49245371739458     
   6.42835497887021        3.25580035537071        3.56464796923156     
   2.42997682898263        3.51787415069115        3.40165879518422     
   6.46810057047670        7.34203148837053        3.44460142812463     
   2.57950826722802        7.42437316445813        3.42318603063672     
   6.32799351808553        3.36706859704398        7.65607393399244     
   2.52431321091046        3.36671690945485        7.55847730415869     
   6.43838207905607        7.27605114916986        7.57832675819015     
   2.58066501543545        7.40921910631971        7.61868880791990     
   6.79159567876534        2.76644505987310        1.67192226668340     
   6.31338648020843        1.35781226515009        4.04293377563993     
   4.46491405766471        3.47120371571566        3.32392903611583     
   2.08543146529617        3.72650129322022        1.44916396920925     
   2.72884258378648        1.50511119760754        3.14332917303547     
  0.547165516644924        3.33440749152885        3.96648296351518     
   6.14210497788353        7.57153904403068        1.48610826796610     
   6.60549729197358        5.19162113210023        3.02983742275175     
   4.45668335825229        7.29391754781410        3.81410147229485     
   3.00926309881339        7.29067147500794        1.48414009327989     
   2.34574126800978        5.50000836052731        3.80202476376231     
  0.534780916682925        7.63101303020491        2.71163813658367     
   5.93270536159509        3.66343848021562        5.49084708114461     
   6.32711401376420        1.43466111159979        7.34733828631870     
   4.48486716491219        3.62732857823722        8.08959611331523     
   2.90301428085943        3.13053008917730        5.39655047009200     
   2.73708272728844        1.37077556901665        7.78465503104964     
  0.518626877376053        3.19806707359574        7.14338470279257     
   6.62948908793254        6.98265603112440        5.59716853297513     
   6.60203028733668        5.22714655748560        7.91738851625834     
   4.44273344643717        7.06568977987341        7.07947405978426     
   2.32195012165354        7.64519030166026        5.19410677619376     
   2.22414098578672        5.38766108845671        7.30191360865291     
  0.529530859166953        7.68192030106992        7.70091610120727     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.992121861374     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.142535102410712      -0.182474330305688        1.21922164999914     
  0.294587539402021      -0.457843018337136       5.518261129800955E-002
  0.523974874269050      -0.619660015757811      -0.186079420890415     
  0.669281359057892       0.527293002976882      -0.820743945810476     
 -0.342850407064581      -0.857461132406689       9.440250406566640E-002
 -0.504424204475566      -0.607286734343515      -0.437536548762158     
 -0.801060736050123      -0.952772142967047      -0.260421087713319     
  0.437870710929549       3.909321951794045E-002  0.121160657438234     
 -0.442734974463775       0.128040100642845       0.332327105730740     
   1.24321709684227       -1.04948762188445       0.983829406196509     
 -0.102524442971001       0.182120890508829       0.558125837521469     
 -0.546295020251721        1.05187907465792       -1.18962318639177     
   1.24150432818090      -0.975519944694431      -0.499847758363356     
 -0.146899241238586        1.23989057762338      -0.476571946820817     
 -0.622575405126592       0.465985122184318      -3.608018928071699E-002
 -0.544130247356230      -0.939431665761113      -0.766456703317136     
  -1.04592315029710       0.683050555898192       0.361272652489998     
  0.135211822665454       0.124298263900269      -0.127086868741776     
  0.117800886077100       0.668176916094974       -1.70710604982807     
  5.660855389867725E-002  0.187451518640962       0.694696880756213     
 -0.543161071877341      -0.359522999464683      -0.502335168364647     
 -0.296231339069023       0.493371570664712      -0.302946122646125     
 -0.765426577546752       6.076785133928370E-002 -0.733640000740320     
 -0.153135601173582       6.190899520455872E-002  0.410493069551950     
   1.12097662746531      -0.501358439648518      -0.283282414277488     
 -0.373877966810605      -0.644364594667879       1.393783339816284E-002
 -2.013476919027960E-002 -0.604073896889179      -0.648577563866399     
  0.841419172153395      -2.313495008772365E-003   1.01834198148887     
   1.23112562625548       0.281541618637032      -0.217036311085263     
  -1.32565335446534      -0.562378213404142      -5.594842091229192E-002
 -0.693623239692163      -0.324250523804315       0.304014353881808     
 -0.713324433760541       0.163481425527053       0.285673407798964     
  0.146906880596501       0.803299469428949      -0.169758661321505     
  0.246108003053711       0.724132013095290       0.167703239832533     
  0.921719765530228      -0.497176782701659      -0.818235458735418     
  0.411645823164937       0.345200831085869       0.417042899952798     
  0.659028659031850       0.916256459488065        1.20141011922648     
  -1.02364501799201       0.833013707016419        1.74368169767222     
 -3.159934659276457E-002  0.226797357746366      -3.359493085912827E-002
  0.607744772909796      -5.458632936278938E-002  0.262361461815178     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.0789399388265       -29.9609637478626       -43.6252702017813     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.1548536787081        3.95152484296809       -12.3831533970417     
**************************************************
     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
--------------------------------------------------
  3.196182831727890E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05778589588179       0.203724518733423      -7.891634719354688E-003
  3.538815133666993E-002   8.04994288351566      -1.700539734488347E-002
 -2.746766061824408E-002 -3.002246086185831E-002   7.89857647530577     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.96684227722820        7.37456663859582        6.17764002950261     
   6.97262098257785        7.25504232699917        5.96575627474572     
   3.11397142805544        3.26534488066660        5.95418454383615     
   2.89305530446147        6.79186251847986        2.32049381783043     
   7.05713278842300        3.27223317828374        6.02326428505784     
   6.88570068925587        7.20761943643086        2.23490025975629     
   2.64832543061177        2.88925917087467        2.14992671985883     
   6.86732112901639        3.12801809420483        1.98047688645329     
   5.01381043294854        1.15013779658845       9.862716095355681E-002
  0.971299650908596        1.01808824815028       0.123384663264094     
   4.88129274698623        5.08520674779910       7.778960935062292E-002
  0.892541607848514        5.08294417721089       6.239095999804188E-002
   4.81308523306832        1.07440299906230        3.94735184832889     
  0.780673284393350        1.00400301852721        4.00239628757267     
   4.82741584053255        5.15322877138308        4.01467679271637     
  0.727217703595179        5.02499310893667        4.00217545959500     
   4.99708637012659       0.663925909147989        5.87464543714221     
   4.34659527692630        7.27099937703227       0.280204774157541     
   2.89609923774853        1.42268862464134        7.68202495340359     
  0.610677049201947        1.27407560988593        5.92448772009164     
   1.26624259724585        7.11548103119113        7.65248295426587     
   7.01005022220856       0.795181718965993       0.440488149330440     
   4.51581264646281        5.38418997895492        5.87194799729090     
   5.35214438030064        3.11254625287846        7.67671270216767     
   2.74983121123912        4.59467800590088       0.336711880319189     
   1.08070935694965        4.60057591126515        5.87746071479847     
  0.568552260660707        2.86191110119858       0.262904530683366     
   6.90889303750660        5.50521980459317        7.57014299287705     
   4.62977596066877        1.53592476636238        2.11688239528617     
   4.74644741780567        7.07638290393078        3.53643404932454     
   3.00583005724342        1.19877645791477        4.37011993048873     
   1.28707484139232       0.907122661581627        2.13193437132453     
  0.687021334726538        6.91482468167239        4.27078240232896     
   6.79985020469004        1.16263227288780        3.66207696817423     
   5.09911073105282        4.91909167302391        2.06162251833679     
   5.01870909380943        3.16824123706032        4.54331478751470     
   2.67442572367656        4.84770114558102        3.71747762090631     
  0.428551084430952        5.00419466547173        1.94807998231075     
  0.724309650077244        3.02336194101541        3.78675381473744     
   6.85447355878580        5.25261081123624        4.23497694975949     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.234013962108     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.690683003952199       0.271249825177998      -0.463306915999998     
 -6.448224411535590E-002  4.379956847794447E-002  0.717252598589425     
 -0.630894820553209      -0.819559226262372       0.450195622784465     
 -0.519517501244658       0.742275732732695       -2.15189691986142     
  0.183243756599172       0.196217493059701      -0.636481821114635     
 -0.362932755061220      -0.487426647968578      -0.971284104263558     
  0.366098656100727       0.316768694130779      -0.753901059154035     
 -0.300366572150927      -6.136874282982533E-002  0.347440535358812     
  -1.32386627111356      -0.188263323679717      -8.243365220632742E-002
 -0.337838399631659       7.352916297684210E-002 -0.798479841736065     
 -0.199620898329237        1.04511726295669      -0.104315385518587     
 -0.297291741819408      -0.649250337827505      -0.813219939726446     
  0.951513291512298        1.05835066593497        1.04087538536428     
  0.560207665419014       0.625711222190528       0.930836152264086     
  0.793124901831424       -1.46517810209239       3.187935357548970E-002
  0.345590427274135       -1.97997523944749       0.319846892529710     
   1.19438063529102      -0.305272157551686       0.368476477764673     
  0.807109171147344      -0.424438005768975       0.617036860943952     
 -0.304047086461792       0.308166339715502      -0.193474771687765     
 -0.485883380845433      -0.976729519755122      -4.815512730112636E-002
 -0.650502069181921       0.277012721790107       0.658136494127260     
 -0.238380708115166      -0.244900192519356      -4.367941946092787E-002
 -0.262766132771813       0.559714829221337        1.02894642527209     
 -7.951428124610622E-002 -0.965252082411830       0.148434748272968     
 -0.266588428365883       0.707585245658274       0.103923613451668     
 -0.415571072404151       0.648515698122899       0.743451385220534     
 -0.574668571618623      -0.244766013764896       0.467333763762731     
   1.22226046946342       0.160858940229439       4.883700560647828E-002
  0.170846944053592       0.139414903128075      -0.214967812453216     
  0.505666982683930      -0.101701095728665       0.413224397522165     
  -1.70084556754023      -0.164246511723140      -0.327914030872347     
 -0.214890529744935       -1.16882677170898       0.176881886517618     
  0.549579475845418       0.875622883801633      -0.756767592439086     
  0.238634511078870      -0.727791687196293      -0.161726328345824     
  0.141999207925824      -0.128449188105923       0.146371614502892     
 -4.120900628526081E-003  0.700096727970100      -0.709557417113418     
  0.615901866601846       0.604427103860907      -0.303760984286349     
 -1.485565531663359E-002   1.21404376306057        1.00381429451960     
 -0.511669910792917       9.292947031127034E-002 -0.426624958202302     
  0.422774978576853       0.432802755887557       0.205883054747121     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.5724762431191       -36.3770493502621       -13.5343682186550     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.46441827939033        7.41804600564185       0.210410613284295     
**************************************************
     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
--------------------------------------------------
  3.196182831727890E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05826858476857       0.204448655457722      -1.094629851345767E-002
  3.545326323467642E-002   8.05950503496902      -2.369328616880126E-002
 -2.746274955015367E-002 -3.001709300940230E-002   7.89716425285892     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.96431553846873        7.38387577438309        6.17746230625926     
   6.97546054186820        7.27483871136718        5.95012928079785     
   3.11046222963083        3.27042264459217        5.95535309421751     
   2.90205072282790        6.79260121868512        2.31455263790710     
   7.04179866527183        3.28203580578901        6.01025510112770     
   6.89304159866851        7.21849295343279        2.21925439162677     
   2.65648372991772        2.88923965530722        2.15632852311728     
   6.86446387428412        3.12716492666928        1.97530246638520     
   4.97921077027576        1.16389813304064       9.079779548126245E-002
  0.952274899187893        1.02266621271817       0.126092551257880     
   4.87195701217823        5.09726402764443       6.415300100004898E-002
  0.920843431572113        5.09477306788369       5.918638270743448E-002
   4.81988295317697        1.04779186637769        3.95246163347076     
  0.786733994428272        1.00178332854043        4.00505410062992     
   4.84187485226524        5.16528705432606        3.99690318327371     
  0.723941408384359        5.02433057786470        3.98888007478774     
   4.98832119309017       0.677890781481548        5.88818397257933     
   4.36336163183335        7.29109425496201       0.254069382740600     
   2.94188420621358        1.42733724832845        7.72281728181796     
  0.620819281780220        1.22804120315799        5.92855393123114     
   1.25223745367598        7.12864776255067        7.65228893196840     
   6.99640909098554       0.760572415330063       0.425412636397951     
   4.51084539793927        5.39440621824206        5.87736837895652     
   5.35025751500405        3.15346106990944        7.68975357548926     
   2.76665780017615        4.59951750998008       0.369393854225659     
   1.10456524556750        4.59676472100818        5.85406653348882     
  0.602574480075671        2.84654085400409       0.254436666869696     
   6.94002877894094        5.51477628407771        7.52373259977641     
   4.63338611722017        1.53197343251780        2.14480487525787     
   4.76113132560615        7.07205912605115        3.51646977404454     
   2.98552795736586        1.22291453653495        4.36425387249851     
   1.29375107301957       0.864449203187937        2.11011595781084     
  0.662393005271032        6.96934288353314        4.24616598948450     
   6.78497418763864        1.12585395501333        3.66981536844789     
   5.14582562869480        4.89898603036425        2.05382711049989     
   5.02195670880732        3.16029658936138        4.51501315626062     
   2.69661569238111        4.87939301957852        3.69671283678184     
  0.421562377179221        5.03274016429121        1.93992167033806     
  0.721291894992252        3.06727454159968        3.76784131413752     
   6.84321459567206        5.28693120626893        4.22000775577698     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.348027197084     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.592754338819451       0.296030613945454      -0.504392298084866     
 -3.289843255708729E-002  7.678513564824782E-002  0.750929468901204     
 -0.440860744458830      -0.829711429321170       0.294135761754617     
 -0.752426045446402       0.861723988753521       -2.22466837606181     
  0.276756891723382       0.229463944093290      -0.571505054890047     
 -0.251285934823509      -0.553226956783245      -0.951670397662892     
  0.396560059738820       0.141222044204932      -0.687782882953890     
 -0.334833135099957      -3.292529541165246E-002  0.377248478591144     
  -1.02182527623805      -0.302554231818070       0.145527697889933     
 -0.136173795759755      -0.376283543838135      -0.797270056976050     
  3.262454335612278E-002   1.17300311045041       1.978161073553694E-002
 -0.612714773512511      -0.598300288961532      -0.815032436782121     
  0.591294216983003        1.30479279690644        1.12168590373849     
  0.564560641003079       0.504399491175505       0.664140106971645     
  0.701183259752571       -1.62413476257562       0.260305760331031     
  0.387246751312298       -1.21529702272110       0.232979334566338     
   1.11467622147996      -0.315829206973134       0.112593870536420     
  0.680368259293710      -0.680037761717191       0.706139779396663     
  0.100619058770639       0.450297422581171      -0.380260844066663     
 -0.566915794609661      -0.539898480336241       0.149694289014732     
 -0.437244000074194       0.190179379737800       0.555678937098358     
 -0.872281465225375       0.150154095841631      -0.152292974619085     
 -0.262890950310786       0.432960730671565       0.780701095466658     
  3.331532632108904E-002  -1.20254115338801      -1.462861098081188E-002
 -0.300979477827871       0.774218049489016      -2.252732635930485E-002
 -0.429425202193828       0.657339486766920       0.970271970068509     
 -0.772173792286858       3.536867423259773E-002  0.517012156358561     
   1.11591563338195      -2.472579598232694E-002  0.120669587266448     
  0.175141098653095       0.148865345183692      -0.482898561985238     
  0.411216791205278      -3.107281460697662E-002  0.496042335735407     
  -1.36985032336079      -0.261233546279927      -0.280583226057036     
 -0.283174230476544      -0.811380320519435       0.366016213573515     
  0.717055257479423       0.165472596901221      -0.739927951812721     
  0.439998164713830      -0.444501293674508      -0.128343302524810     
 -1.761123492923603E-003  4.037536897339213E-002  2.539097966121097E-002
  3.591742412251851E-002  0.912973196950904      -0.484787394932981     
  0.566599613403185       0.459292901043379      -0.231142314475895     
  3.052458825837864E-002   1.06625484989877       0.850153507026075     
 -0.574921903827642      -0.492966288573720      -0.378044511322229     
  0.475365371495828       0.232516875494991       0.317629599998979     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.9143874993762       -36.2310841252632       -14.8268240437633     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.89718561911757        7.86369789357493       -1.03938517858265     
**************************************************
     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
--------------------------------------------------
  3.196182831727890E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05734336722308       0.206174937889721      -1.401222896328615E-002
  3.551395950190513E-002   8.06780075584173      -3.071127577402386E-002
 -2.746057917460855E-002 -3.001472076461136E-002   7.89654014156451     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.96146005745537        7.39220856754137        6.17727046060750     
   6.97803625081704        7.29303606538310        5.93618694328399     
   3.10623833187671        3.27481508526536        5.95744346249542     
   2.90767871341761        6.79497019326200        2.30475021607902     
   7.02667389508123        3.29241652386932        5.99637582837161     
   6.89967127790628        7.22739491426372        2.20128421889543     
   2.66339553520158        2.88931310011848        2.16163813409419     
   6.86025349126407        3.12715723752693        1.97036766080795     
   4.94076240921821        1.17635795435000       8.353581221104793E-002
  0.931864486430062        1.02672897334994       0.124757610628832     
   4.86208643086984        5.11591774594482       5.104415784974881E-002
  0.946028688991412        5.10030582942628       5.120818745503173E-002
   4.83000356387841        1.02795836709120        3.96281563039679     
  0.796149604448730        1.00075758443584        4.01271722603827     
   4.85793024105768        5.17000567297635        3.98175900408034     
  0.719419535645809        5.01901879826914        3.97739441617831     
   4.99556229440230       0.686890329307466        5.90430781408576     
   4.39120833130882        7.29355415896491       0.240211486640606     
   2.98395086070999        1.43684271138012        7.75937051620932     
  0.622744336162065        1.17446528252529        5.93715450323830     
   1.23066527976279        7.14140069678069        7.65890629706780     
   6.97029905271192       0.727332834479594       0.412881456682175     
   4.50137475686640        5.40425740824176        5.89365311078106     
   5.34320733635999        3.18458742166359        7.70298043897583     
   2.79186296418193        4.61604366660635       0.398657533817750     
   1.12058576973628        4.60500783539998        5.84823363193384     
  0.625070695149572        2.83610733516453       0.251328936856588     
   6.97553536817216        5.51961477009317        7.47763995304844     
   4.63918736733234        1.52749510075745        2.16665164637848     
   4.78393866529454        7.07346178930354        3.50546781096489     
   2.94704361711061        1.24117628706564        4.35426170028189     
   1.29629483950429       0.814181736971704        2.09393995454714     
  0.645118560575680        7.02676346286288        4.21482544079699     
   6.76734158778801        1.08585704137646        3.67807739002840     
   5.18954722587759        4.87994333424251        2.04779816037537     
   5.02138691586701        3.16173539122241        4.47620956434480     
   2.72651702634130        4.91891742675925        3.67708023704704     
  0.416059395855079        5.07974430493754        1.94664669448837     
  0.710771944781884        3.10443372901070        3.74351100078818     
   6.83820603737231        5.32472927522224        4.20778726792319     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.535800905571     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.442334502920608       0.247916804965032      -0.459791811926690     
  7.447018721682094E-002  0.105097282011681       0.749087008592367     
 -0.278948598830960      -0.745666839987523       0.158821213871087     
 -0.861494573241002       0.991259088039792       -2.20368490981349     
  0.303509622648911       0.274620418636716      -0.438604357867636     
 -0.168662788228672      -0.567502891593772      -0.935735972818364     
  0.430872432229234      -2.451070019493115E-003 -0.621274079764373     
 -0.375723502465767      -5.246896546897856E-002  0.361225896276281     
 -0.553193087089748      -0.483255590755542       0.433041833474064     
 -6.618592446850678E-002 -0.896858715714337      -0.672580856736309     
  0.264760497847247        1.20571514794512       0.173128585340798     
 -0.891811099409930      -0.504702477208376      -0.697743123115218     
  0.130959564184940        1.45353312001656        1.03734142776843     
  0.508412586615743       0.323345915539245       0.350018443097575     
  0.587334037038962       -1.52692591776820       0.429442618942710     
  0.479495876013126      -0.343880595497733       0.149162696021707     
  0.846952183557394      -0.208666117226915       8.849437740635577E-003
  0.450479226359984      -0.733869061954347       0.674032712339310     
  0.450757740054047       0.526056318650716      -0.554749263856533     
 -0.603301444318319      -8.422233460458828E-002  0.315283121665676     
 -0.112979461773571       5.063767397176520E-002  0.360057627184582     
  -1.35400509583690       0.510667471469664      -0.254604536670689     
 -0.239368251220124       0.287187036829997       0.484725014265340     
  0.127813566998316       -1.34222315951484      -0.217764475219151     
 -0.466308531906731       0.739778857682907      -0.118450796456506     
 -0.342832504951729       0.554416790333321       0.997994517958233     
 -0.863285435377065       0.438367473171818       0.537516188755395     
  0.981089262286572      -0.243672757122147       0.225067990683677     
  0.129622317150460       0.172646403041764      -0.789072576036725     
  0.196121586235403      -0.194173591558847       0.530190561749071     
 -0.801851638583017      -0.301030640440241      -0.151700620559218     
 -0.317436717519686      -0.369766219694583       0.441350503114053     
  0.864070504734236      -0.527394661607106      -0.613880157979189     
  0.653514623232540      -9.030570946708685E-002 -4.753245817425204E-002
 -0.137657631411535       0.196192733933971      -0.113145341487189     
  7.714223183449403E-002   1.11722441526793      -0.186468261966168     
  0.470736042220725       0.179041338738993      -0.103050992158805     
  0.148738723863734       0.820606661726999       0.556389617074033     
 -0.558127813078200      -0.986309184645405      -0.264046238253255     
  0.375013031329981      -1.342516481283006E-002  0.454601328484888     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -38.4777249988181       -34.5380744925460       -19.3599520869769     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.80812150164980        8.22849722353837       -2.32133449214065     
**************************************************
     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
--------------------------------------------------
  3.196182831727890E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95947269401411       0.168343268636604       1.950412801456432E-002
  3.435404581178248E-002   7.99632391912450       0.213799554895985     
 -2.799647461480114E-002 -3.060046048569670E-002   8.05064176576593     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.73419719012891        7.08927864477813        6.34174377384464     
   6.87135891775424        7.32282961151957        6.11614084661470     
   2.71349691836198        3.27375080393252        6.12419980321525     
   2.62217437803521        7.04217974604219        2.21453281975902     
   6.71113796510730        3.47856538565245        5.93590821672683     
   6.52801536368073        6.89426469601086        2.19061537013167     
   2.45344152306075        2.94480930852509        2.14735867193478     
   6.55807813896117        2.70855420994908        2.07862777662969     
   4.66543677127398        1.05824004011259        8.01250679025704     
  0.675280901679930        1.03205289068435        7.99560574951434     
   4.64899809317000        4.95086134563297        8.17218907274556     
  0.625739931986350        4.86558197061884       0.224171523261048     
   4.66765807533815       0.894865480350422        4.11286474513129     
  0.657952722794863        1.00410437658284        4.02576067831713     
   4.80090911086296        5.03664323911281        4.02328722095023     
  0.835619959258267        4.90578674529408        4.02187112437972     
   4.90368661396162       0.512366502988589        6.00725950780693     
   4.29551042567920        6.88670187070002       0.494059857367866     
   2.72692491934010        1.30869061722475        7.69966266774791     
  0.370890487920352        1.52071969067835        6.02248563650670     
  0.913908250269108        7.23652191544060        7.80398332389054     
   6.46684470272134       0.701863718995365       0.467489128145725     
   4.52988124475849        5.32291468297303        6.25376498384725     
   4.91364095388753        3.01842648095214        7.74481163039045     
   2.56335799755362        4.67762319343726       0.160651927299460     
  0.998154309925265        4.59054426034933        5.85664710778674     
  0.257991789348623        2.88833445050050       0.341643665321524     
   6.81681971614435        5.33249979259927        7.81516769016020     
   4.24707287278439        1.61368365993156        2.25509891630913     
   4.51991542013436        6.95100645518714        3.61253660436496     
   2.79670925825975        1.12350243545488        4.55547039131650     
  0.920348733394433       0.858794244064864        1.96540169397311     
   1.10651680825697        7.10817227328443        4.37340038130982     
   6.48097067172022       0.718171329237897        3.69709914316764     
   5.36791619170392        4.80373651773943        2.05563846336389     
   5.24639289777193        3.20876556466225        4.29872601612973     
   2.78286896868964        4.71314446993750        3.87485643996469     
  0.587764195463617        5.29559963715010        2.13721918560492     
  0.480814036619452        2.80918840902851        3.65241122567172     
   6.82120684855079        5.47816145343409        4.52883732542753     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.621063156279     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.811256628206243       0.676640521348891      -0.511842440089274     
  0.408620332941211      -0.916760545601614       0.646200259532946     
   1.52889660550716       -2.01265207469566       0.105255233633069     
 -0.514397112216967       3.459558393852277E-002  1.337032308926361E-002
  0.760249524908594      -0.213883500238802        1.86931863833282     
  0.314955355408935       5.046527259968434E-002 -0.284489947335593     
  9.518102940193524E-002 -0.314995514532971      -0.842728201883951     
 -0.588146678749199       7.330329930820759E-002 -0.185217394266810     
  -1.24928684376371      -6.223345886957660E-002  7.996171361885986E-002
 -0.423576154708848       0.974093877630736      -0.158923776982589     
  0.867340900224153       0.326127769096039       0.173084210531617     
  0.527550189868164       0.186620163794672      -0.934294346977651     
  -1.69766252433253        1.30470032386510      -0.193873282718281     
   1.00852440589077      -0.964764380648548       0.190060794412022     
 -3.571262978942091E-002  0.407959399764452       0.229572493867723     
  -1.00035217230165        1.19398484112481       0.267291855025536     
  0.196561113875420      -1.827739365094259E-002  7.313346126989658E-003
 -5.151642516679758E-002  0.617391502979565       0.279942809731887     
  0.901412980652344      -0.106498134358443       0.292532458502087     
 -0.381899717673216       -1.07130678137349      -2.075863770494475E-004
  6.270805886643823E-003  -1.39703491685076      -1.149827530204966E-002
 -0.135029974894009       0.455094246111089      -0.468837778693871     
 -0.553603230448450      -0.267833698372662      -0.618770011500549     
  0.313067968820092       0.240862402077929       7.038826401106732E-002
 -0.722816823756523      -0.239544487910033       0.704152024959233     
 -0.707454875765008       0.814075001151699       0.882687015646474     
  0.541364219238447       0.456765479638294      -2.570610566737993E-002
  6.332821015304024E-002  0.590623458420259      -0.204722915378945     
  0.425274615784949      -0.936761179308797      -0.458592385186033     
 -0.335961610291970       -1.33266371130501       0.201379359823601     
  6.925721633087441E-002  0.580089072931884      -0.299753389204619     
  0.573188356859678      -0.464517024877346       5.949279352508043E-002
 -0.402371620258548      -0.157722121723080       0.550969866311926     
   1.26853075518729      -7.732101401557213E-002  9.998947742026219E-002
 -0.939181102776747      -0.322739123434533      -0.338717393339143     
 -0.995769788604978       0.365226377646218      -0.267659338984654     
  5.798493120888554E-002 -0.257462910548488      -0.554210127023578     
  0.321908590477643       0.283152911823243       0.396604118139425     
 -0.233005714539494        1.40123416509527       7.898154951848243E-004
 -7.963503589770513E-002  9.330272303980007E-002 -0.745359515169796     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.72860174786313       -2.58529912381786       -16.8264795207475     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.12614421152289       -6.89175938925460       -2.59514712296682     
**************************************************
     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
--------------------------------------------------
  3.196182831727890E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94998064991731       0.168326815086952      -3.280572109040973E-003
  3.430478125269736E-002   7.98507074213815       0.213764021341711     
 -2.799412238437688E-002 -3.059788947154386E-002   8.04996536044766     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.73132124439621        7.06872548412435        6.34718838933814     
   6.85720993269648        7.32724749172189        6.08198200808372     
   2.72067276189094        3.26509324953479        6.12128482605751     
   2.62233053040004        7.03380629062086        2.20232405860679     
   6.69307234322024        3.47142140469456        5.92058630106267     
   6.52044518683327        6.88892006416375        2.15955571062219     
   2.44486953917421        2.92909567703759        2.13431953212731     
   6.53917087700892        2.69215180994567        2.05385910627851     
   4.66183108879658        1.07442618657525        7.99204442189432     
  0.683837554681321        1.03199726719173        7.98575210794820     
   4.63904798388638        4.95174270797793        8.15942947129800     
  0.615949232096683        4.86086604258789       0.247288053660517     
   4.63919798542072       0.898097000185775        4.08224339095486     
  0.635841167515123        1.00538195564675        4.03779613717626     
   4.78568908212970        5.02356542126713        4.01174899619061     
  0.838427511019177        4.90238422159780        4.00730510661431     
   4.92630041840751       0.493886013281543        6.00292546824525     
   4.27583502954056        6.86813428269077       0.476978879536267     
   2.77808201136773        1.32751060738370        7.68934859066871     
  0.344297235392054        1.49207376439218        6.00516994125659     
  0.956206214806296        7.24215653312015        7.75598687057225     
   6.50169662936740       0.703452388495425       0.480562053484692     
   4.55173695986805        5.28276503717470        6.22046782367722     
   4.91116931497979        3.01755124590015        7.74102786565417     
   2.49582025395728        4.68525412949645       0.153355378784710     
  0.970844220395069        4.61823199307470        5.85994107635332     
  0.241497195982834        2.90274070055666       0.325246084352810     
   6.83551989530746        5.34653253606941        7.79348813009029     
   4.23738373096502        1.62976128078826        2.25612344458601     
   4.51810757415723        6.93111719074034        3.61520246136964     
   2.77517399332869        1.15023834131475        4.52213930603506     
  0.962387887668693       0.858131819393303        1.96401691985773     
   1.08652589201922        7.11606722639635        4.43609610678672     
   6.47556836753312       0.706566130401636        3.64152614562816     
   5.34705556348886        4.79876969845767        2.01027335788979     
   5.21431378713344        3.18240100409600        4.27833767148735     
   2.78338088106671        4.69416280566767        3.84422788583537     
  0.538716397043138        5.30898743516543        2.12300021204491     
  0.488610960670168        2.79324613479627        3.64926323747102     
   6.80945018124741        5.55056822232455        4.53060719780463     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.612438333970     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.922349042770610       0.569022778865006      -0.803968566985508     
  0.863051847476271       -1.16127369300670       0.779086445482145     
   1.05798437189353       -1.56559479943494      -6.406779217961155E-002
 -0.493934921590454      -4.241715765907023E-002  0.104508082886750     
  0.838586674728093       0.126189279500270        1.76879156436410     
  0.155717264407889      -8.685817187901872E-002 -0.110875765195918     
  5.740140691592307E-004 -0.191310774257125      -0.773534468035945     
 -0.465338811442217       0.239297374532265      -0.188057583317914     
 -0.635016685997255      -0.283696466486670       0.142956999707988     
 -0.557887145635956        1.09297232219237      -0.137224095039794     
  0.948664223004763       0.194863585673853       8.800156451105602E-002
  0.389540824871136       0.187888248467517       -1.26803272626541     
  -1.20347849897776        1.20692467433518       5.664513252094536E-002
   1.20535293779257       -1.21232877112343       0.104053613889091     
  0.126947728513776       0.513382426338791       0.167542097868224     
  -1.22637059112346        1.26342986251938       0.666883493539138     
 -0.384472263716694       0.388773717934318      -0.242511012093077     
 -5.453961753451284E-002  0.741201092057060       0.286818969642074     
  0.359513072746678      -9.663119693498659E-002  0.228273562529493     
 -0.311439932345600      -0.790987089975010       0.233487010721455     
 -0.177412282140589       -1.23367749716277       0.432063878860708     
 -0.632926077067286       0.638949703588550      -0.722541900072284     
 -0.790049975569744      -0.267325282101930      -0.356137040319966     
  0.305655203064137       0.270051512936227       3.243889420031829E-002
  0.295588361413309      -0.310883238279595       0.661416297058990     
 -0.159216979246418       0.326478923983276       0.532457646667347     
  0.576269653728869      -3.674875601894491E-002 -3.069826525814354E-002
 -0.617894214358912       0.612553827166112      -0.240837954642166     
  0.504827100679746       -1.14372822045142      -0.628149015227029     
 -0.552122036707592       -1.21754592563747       8.684646058371949E-002
  0.250416183088949       0.529420664111277      -0.132251351675045     
  0.511832872564839      -0.492688674357633      -8.815115623302319E-002
 -0.247276271377118      -0.199879526344917       0.179809844059482     
  0.939487359057634       0.142980604311483       0.241702078594889     
 -0.945735961567720      -0.394518595784320      -8.260850797061452E-002
 -0.723885752403431       0.572541786099497      -0.133409348260567     
 -8.089865517812453E-002 -0.150865751564042      -0.457807043661722     
  0.627709018838096       0.249326878567294       0.838978253402612     
 -0.416578448276470        1.75945121558036      -3.846353071449410E-002
 -0.195210500610056      -0.742560376837260       -1.11023110415991     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.9504033866999        7.34376530048020       -14.4054473008940     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.10892020599727       -5.60609645894456       -1.43791530787488     
**************************************************
     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
--------------------------------------------------
  3.229818527728779E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94310446672422       0.166588606774000      -2.582107864666745E-002
  3.427072019228850E-002   7.97549337224898       0.211460621417228     
 -2.799282143802236E-002 -3.059646752260832E-002   8.04959126145155     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.73275978422959        7.04932663397059        6.34956339351699     
   6.84745564436941        7.32968619667023        6.04786028998100     
   2.73029983210454        3.25402031037480        6.11648501277175     
   2.62279324810516        7.02701387864925        2.18865788364742     
   6.67907186564664        3.46364421244522        5.90763898767048     
   6.51623476649680        6.88311068733312        2.12681780564110     
   2.43552813338959        2.91326938954565        2.11931552618497     
   6.52078853581786        2.67592376354409        2.02761893586961     
   4.65812961379367        1.08748514548452        7.97387361612194     
  0.691258184625655        1.03555192271266        7.97549294029631     
   4.63514186022518        4.95558989427696        8.14462787520606     
  0.607488303268148        4.85890766257598       0.262090500938674     
   4.60803313654111       0.907216716903774        4.05180456281934     
  0.622141533826060        1.00152829584778        4.05176601126941     
   4.77098153530552        5.01253491575270        3.99976657650099     
  0.836477575981056        4.90387413624286        3.99398987524849     
   4.93990328661967       0.478271477419879        5.99138651659808     
   4.25940620255502        6.86144079747731       0.466279756657321     
   2.82675843311289        1.34330100295710        7.67875530277897     
  0.317388474965748        1.45696470403487        5.99083012236786     
  0.995885564804314        7.23042369156058        7.71154712846480     
   6.53656580849361       0.711293276452860       0.482610395929221     
   4.56129388400141        5.23823600081786        6.18027198888244     
   4.91322913886068        3.02430407935738        7.74009727998800     
   2.43985069317332        4.68779418933778       0.155748096528903     
  0.945632216810722        4.65444164216788        5.87366955931780     
  0.234571843009132        2.91612199100093       0.309273293408048     
   6.83763467010491        5.37429674973709        7.76590540426530     
   4.23862247422991        1.62453336711276        2.25426809851284     
   4.51143299780095        6.90112864175099        3.62342498200655     
   2.76019357118400        1.18712496998659        4.48404127411657     
   1.00934419580516       0.853505530001036        1.95961119547985     
   1.06274153020055        7.12019336363736        4.49963237990220     
   6.48567918022509       0.699486554940221        3.59163721196655     
   5.31578286623119        4.78716296667537        1.96285925996668     
   5.16967828300595        3.15464819904659        4.25476333563116     
   2.78300099144881        4.67583434650286        3.80631466239390     
  0.502588818457510        5.32346380290865        2.12112170965944     
  0.494540326036265        2.79952132714891        3.63995863728449     
   6.79808664818643        5.61213746806242        4.51572192719598     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.519697443218     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.05468904977341       0.423526850345204       -1.09321951531000     
   1.23630238278260       -1.33835069520613       0.937262965983230     
  0.676496135698708       -1.09370210990008      -0.234825634925544     
 -0.404249355222113      -0.193314059768142       0.151737818920263     
  0.806032598689113       0.389777945946595        1.53706203982600     
 -9.701237125396112E-002 -0.175160619490788       4.385518345847175E-002
  2.082523821585892E-002 -6.460507260956957E-002 -0.648565516767124     
 -0.339729716507326       0.398423450176981      -0.118163731762594     
  1.508465820851224E-002 -0.478288578568250       0.180782038386987     
 -0.635771412722215       0.873265103036596      -0.154690655768473     
  0.989940256646167       9.292629763089005E-002 -1.552017577976522E-002
 -1.561116318507941E-002  0.315752308092624       -1.50121416116292     
 -0.547249469561419        1.00448354027941       0.249211685154637     
   1.28168034504254       -1.04152966026602      -0.116281866017108     
  0.187110945921716       0.506147351477354       0.114782115724404     
  -1.31025634182945        1.25210646715089        1.10202593079239     
 -0.900531998056294       0.763658619497804      -0.356277320471784     
 -1.970564246867655E-002  0.790944269503452       0.224718436793715     
 -0.264832057156883      -6.447232441035888E-002  0.142164012113817     
 -0.242040825271830      -0.449149919523484       0.485106972450484     
 -0.448886566617564      -0.811718136123431       0.943175804485367     
 -0.959652409660820       0.715600383023397      -0.894517863599955     
 -0.960207775326253      -0.233267946045700      -7.257128033553563E-002
  0.302453350835514       0.185049612168799      -3.013725020486970E-002
   1.22377324713463      -0.393331904856044       0.594970492156762     
  0.280622836508801      -0.142076426763984       0.137267619045615     
  0.548099188990756      -0.390154584684049      -3.751582632685442E-002
 -0.927501617619143       0.511020268285395      -0.182231607008138     
  0.456935581957958       -1.23902466666348      -0.866992329356992     
 -0.666019438401664      -0.918276229339243      -3.601824667481719E-002
  0.205799303813634       0.448636579108894       2.468706897420545E-002
  0.381529781019887      -0.467104507723576      -0.231096781933736     
 -6.573946032830495E-002 -0.143767173464656      -0.174321192578985     
  0.553213220523754       0.310530833535847       0.367441633564210     
 -0.850006286975379      -0.382059485212809       0.172919838536530     
 -0.342393823192763       0.750268801437284       0.110466135783839     
 -0.255005276487905      -3.922734155341349E-002 -0.316984457158059     
  0.839205422781933       0.211952919860781       0.976856534021173     
 -0.539280883186604        1.59046828012769       2.889028966314823E-002
 -0.263794534923112       -1.47968220379061       -1.42005200980977     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.7808828597938        13.3786938333258       -12.2207443672452     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.94507928107566       -4.74727751137752      -0.893368855460922     
**************************************************
     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
--------------------------------------------------
  3.229818527728779E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93915391935905       0.165414385558416      -4.761408612731522E-002
  3.424301153696934E-002   7.96749407206557       0.209322894027653     
 -2.798909604939009E-002 -3.059239563109086E-002   8.04851999195362     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.73639789290884        7.03224934256049        6.34897316906606     
   6.84183151734548        7.33143371533758        6.01620895326391     
   2.74198352236155        3.24321786990973        6.11152522015044     
   2.62437421545435        7.02085297593312        2.17468621624413     
   6.66778757447823        3.45885036999361        5.89813652048765     
   6.51460165492156        6.88005092383813        2.09574116891475     
   2.42757420671585        2.89892719665971        2.10248986297093     
   6.50344589911043        2.66146519492873        2.00184463638583     
   4.65573344445582        1.09578796611763        7.95628985756493     
  0.695884094554540        1.04080259482010        7.96436484476133     
   4.63817543472134        4.96158468777322        8.12775864699309     
  0.601049261065153        4.85842226518836       0.269869340127818     
   4.57719253375409       0.921142983732590        4.02205179358069     
  0.615436058179425       0.995131099394091        4.06510744553258     
   4.75829873710433        5.00530419103645        3.98778057396055     
  0.829091907431795        4.91075606980993        3.98487464749818     
   4.93602509131572       0.474543363729979        5.97585149935164     
   4.24568974403458        6.86622682971178       0.463684526697620     
   2.86420790965071        1.35798693006261        7.66837578784671     
  0.286263481930163        1.41942496504854        5.98029804364629     
   1.03008880303617        7.20876974787552        7.67783847567627     
   6.56191746529159       0.728780484379701       0.470916456801440     
   4.55947854882044        5.19352494444201        6.13995022814158     
   4.92352657445262        3.03828267452480        7.74026517305256     
   2.41590937814094        4.68776527473439       0.166876941158891     
  0.927713009239455        4.69095806243821        5.89141709043927     
  0.234998324895446        2.92827568882072       0.291473788737116     
   6.82133752901689        5.41282586021787        7.73376191260764     
   4.24829659905125        1.60101268385266        2.23973813646354     
   4.49610570587292        6.87283305478586        3.63494036500526     
   2.74544564438198        1.23198723547253        4.44303803137916     
   1.06067984715546       0.843333953036815        1.95363105769921     
   1.03900169957877        7.11880217323249        4.55937142535350     
   6.50405754616653       0.695755038229933        3.55041395990621     
   5.27941280547068        4.76583004862639        1.92135393260358     
   5.12210719806468        3.12634547429806        4.23225071472736     
   2.78147981822102        4.65935184276427        3.76464835743134     
  0.481039263872026        5.33870661355526        2.13232303517841     
  0.493625546157750        2.82820587695267        3.63179640044411     
   6.78011806274542        5.65499430471322        4.48324839311063     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.485714272319     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.21312285080037       0.274310308370124       -1.32126982450173     
   1.35320758781417       -1.41977427397514        1.06482433998486     
  0.437709583945659      -0.683377089149655      -0.400964127792529     
 -0.277190657075455      -0.411946686947202       0.151683902273764     
  0.714406207229715       0.548690611297328        1.24808104381670     
 -0.393841066958162      -0.242164353120131       0.150786974967635     
  0.134096022634053       6.887739469994694E-002 -0.471507022986877     
 -0.229309601719297       0.578260425246824      -6.001355686743900E-004
  0.555004155437915      -0.592004890227360       0.214351946637676     
 -0.639351753817759       0.518750908096998      -0.183688982186621     
  0.957042839800598       3.191703460040399E-002 -8.889200091763201E-002
 -0.378131804116396       0.550141564885421       -1.68538814911734     
  4.073927736204458E-002  0.771015701605154       0.450170108127231     
   1.28178576983966      -0.588480138383361      -0.391617114208712     
  0.153292480519502       0.371301524956413       6.390103180397062E-002
  -1.25131157817003        1.15292766159014        1.46551675602222     
  -1.14213044054377       0.962862056794934      -0.418591487505618     
  8.417055070861876E-002  0.771319129840230       0.104279962523775     
 -0.858373177522946      -8.883427771837744E-003  5.253115027335451E-002
 -0.167506080350092      -0.132351378755322       0.705156613762209     
 -0.770441149339738      -0.366239480809171        1.40748693563076     
  -1.07838405161848       0.635008488023930      -0.949525491952015     
  -1.04813767307509      -0.151921171192924       0.163890448515390     
  0.287194040246942      -7.607292613848807E-003 -0.110618049778438     
   1.53721800698937      -0.443738629192206       0.546458348915626     
  0.528077361178203      -0.499898744542981      -0.165343122041271     
  0.489902548734085      -0.570353170541504      -1.765886572438011E-002
 -0.726803483436753       0.293878200910315       1.940003085860103E-002
  0.315314144766626       -1.22629329039712       -1.08241998522378     
 -0.660077098368930      -0.567213291318796      -0.143453587670440     
  2.476187978013563E-002  0.349162424525561       0.139902916172807     
  0.123014446982214      -0.340826477175857      -0.343482427108639     
  8.785182848602237E-002 -1.557476094517395E-002 -0.490993297881870     
  0.282929606526176       0.401883095393408       0.441014562967762     
 -0.677989873064625      -0.243539445830652       0.390342475392845     
  1.989072658091888E-002  0.903337059111619       0.340857708634859     
 -0.411237448105411       8.082021165098480E-002 -0.156327643380759     
  0.928585384270797       0.183817261784429       0.757849375388968     
 -0.598458222767596        1.00209697015292       0.123879596570921     
 -0.250617163384998       -1.94257745327851       -1.55281246414746     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   29.0173010605799        15.4942946041483       -10.2866578329425     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.32310144940529       -4.21075236686901      -0.668317939467458     
**************************************************
     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
--------------------------------------------------
  3.229818527728779E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93661746283608       0.163048630773815      -6.930489900596221E-002
  3.422691402641307E-002   7.96099029610013       0.205726674722531     
 -2.798361968991819E-002 -3.058640990881907E-002   8.04694521481111     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.74133698635952        7.01585764146556        6.34457879586263     
   6.84104299571523        7.33031122499554        5.98505126655363     
   2.75448473081943        3.23146699508757        6.10601531429658     
   2.62527660493714        7.01352699178909        2.15897074623220     
   6.65952773726027        3.45592712070251        5.88938355444284     
   6.51433905080575        6.87709135800874        2.06379388607665     
   2.42027441393359        2.88484366059803        2.08376021650647     
   6.48713860703832        2.64858045678347        1.97491430779455     
   4.65759084177890        1.09885121981256        7.93805824489222     
  0.696572187799182        1.04636824345081        7.95285564719616     
   4.64832334917709        4.96541103587539        8.10944121998384     
  0.593287693375878        4.85984384389943       0.270073641510454     
   4.54944241383164       0.938536244174410        3.99205485240878     
  0.614743918929909       0.987710475123195        4.07594014748964     
   4.74482541891563        4.99952163622560        3.97565012709389     
  0.816040020726217        4.92123884219455        3.98253746356120     
   4.91910020858030       0.482336138771552        5.95199500690079     
   4.23502290363779        6.88188741243862       0.461866101090802     
   2.87920873018855        1.36861214793810        7.65951480270717     
  0.251851510539904        1.38027353877700        5.97402042668720     
   1.05087777986683        7.17951496261362        7.66070241654905     
   6.57577688577477       0.752292999240423       0.442548529486451     
   4.54235748874890        5.15047705542483        6.10347751398613     
   4.94111818021458        3.05608613142317        7.73880759118013     
   2.42337833150222        4.68569147762948       0.189279117920972     
  0.917122668446493        4.72247950870055        5.90710011696522     
  0.245015212490770        2.93404918159708       0.274002411098351     
   6.78736094108542        5.46034162615381        7.69748097196367     
   4.26526135014046        1.55607250610859        2.21194365175760     
   4.47425709573852        6.84860905720575        3.64768243622959     
   2.73278050951260        1.28124710286770        4.40353562645130     
   1.11035915560083       0.828226096952982        1.94395647187541     
   1.01700003924881        7.11510891997015        4.61229136215619     
   6.52784705423911       0.696525465060589        3.51956813180784     
   5.23925498416203        4.74289375733788        1.88548103708377     
   5.07727219170521        3.10277798644097        4.21377863872094     
   2.77785383224943        4.64476447888641        3.72114864423286     
  0.473730223114637        5.35060015580017        2.15229932156375     
  0.485158011251315        2.86987405627895        3.62359394913857     
   6.75712419548953        5.67232400817869        4.42880542044047     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.633833037697     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.31602702143938       0.176084459099269       -1.39275017470880     
   1.17065745291661       -1.42304230952280        1.07245222957430     
  0.306808646975531      -0.378221526786165      -0.524789645636247     
 -0.111791048843570      -0.685827201823513       0.114149522871225     
  0.598086493315996       0.584274350163624       0.938108657380060     
 -0.666456826904924      -0.249825701727698       0.230528220584011     
  0.312559945639323       0.195157151522489      -0.286969287462529     
 -0.131653713120739       0.771387574226565       0.158246015281752     
  0.721967715159891      -0.641790519717698       0.203281938848247     
 -0.551381972531930       9.591604531689828E-002 -0.208907756548940     
  0.787132571646548       8.994288662233112E-002 -0.152922121198754     
 -0.337287870112905       0.803633796606709       -1.80036850773008     
  0.517847397677468       0.500680610611907       0.688127003793165     
   1.22495823817729      -6.140785358007469E-002 -0.649195112531962     
  7.349694806215937E-002  0.210132356912402      -9.785848535343370E-003
  -1.07418186668094       0.987088154858442        1.65045914502619     
  -1.11429841758600       0.987903894331757      -0.420993193653234     
  0.246970620487039       0.688436587031219      -5.092101987934781E-002
  -1.09255784259589       5.907700180198358E-002 -1.408074706211499E-002
 -8.437471664332689E-002  0.179244788447727       0.857481975362471     
 -0.991894483365875      -2.408646326802099E-002   1.69239173639124     
  -1.08186131059560       0.440112034773196      -0.890942761156252     
  -1.03726185873342      -4.655626779108146E-002  0.341687998133161     
  0.265224373831080      -0.325238995452483      -0.204470047946051     
   1.12557264760992      -0.437180686259514       0.479925118020491     
  0.606644914783701      -0.758852819023823      -0.301976810214023     
  0.380251222787897      -0.493183784358381       2.443939301243298E-002
 -0.192765203757361      -4.939635822620281E-002  0.310699256717745     
  0.103027697266392       -1.06753997424649       -1.24102485224768     
 -0.582244063775106      -0.225965047133285      -0.224572397060289     
 -0.260463076445653       0.239379941285976       0.208703269726711     
 -0.241602490004077      -0.135758390168367      -0.378704021699105     
  0.222914436956122       9.240411503373373E-002 -0.778160296912978     
  0.141104669331648       0.413390705744071       0.415802817010884     
 -0.441373211092897      -8.617753209981553E-002  0.582215998301194     
  0.320593722041387       0.979500922050548       0.478215761673373     
 -0.529215649100371       0.201193869491943       3.150920820766892E-002
  0.870298185033036       0.191807422899269       0.288307378711087     
 -0.611206036017427       0.285688919670874       0.215185342313735     
 -0.183002115281633       -2.09509351474169       -1.42160833162628     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.5724228656304        15.3207669886484       -8.55656539381211     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.67211447933887       -3.95303518709046      -0.139136145838046     
**************************************************
     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
--------------------------------------------------
  3.229818527728779E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93559617513823       0.161531074964707      -8.945449894147162E-002
  3.421543296321260E-002   7.95476371688419       0.201148071754339     
 -2.798213780895718E-002 -3.058479019629150E-002   8.04651908641272     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.74762585172723        7.00055644633585        6.33750386115922     
   6.84449393303957        7.32633775347377        5.95673751248218     
   2.76679329407829        3.21841712388721        6.10103758474799     
   2.62685935376450        7.00548897594889        2.14219911807850     
   6.65372739669364        3.45608829488181        5.88462885808017     
   6.51442810213553        6.87478600633490        2.03303368354726     
   2.41396210870907        2.87195592048496        2.06614349723837     
   6.47122681772697        2.63816532370054        1.94896515879853     
   4.66384677553566        1.09668478149691        7.92275980322836     
  0.693935510292403        1.05274509498328        7.94203020835201     
   4.66374183575310        4.96993022863428        8.09205014365811     
  0.584948025050060        4.86433330997873       0.264333625888479     
   4.52552637922231       0.958970036638611        3.96584542400450     
  0.618077082596943       0.982198317918070        4.08478204368856     
   4.73278874607509        4.99323214796981        3.96387986825230     
  0.799173591907505        4.93355511813860        3.98724293919652     
   4.88920903443912       0.502794857968684        5.92061506346451     
   4.22800377218572        6.90740172566778       0.460007874518813     
   2.86995711821585        1.37837713053710        7.65234806269213     
  0.214761171866644        1.34388672993685        5.97408228156812     
   1.05860358672911        7.14946410891663        7.66629752338839     
   6.57588337313105       0.778347657658211       0.401976167535540     
   4.50887663963192        5.11167276626890        6.07637986563436     
   4.96430122768612        3.07267998584502        7.73559036110525     
   2.45191798181283        4.67991189625786       0.221918571938335     
  0.915951128071658        4.74102256703198        5.92056411506666     
  0.265923421829976        2.92974651571331       0.255651207616856     
   6.74334519699847        5.51020149029962        7.66324416435730     
   4.28762832533218        1.49581683632033        2.16714607659028     
   4.44535043955103        6.83178547414484        3.66172727052871     
   2.71669129857921        1.33022980114914        4.37222787997038     
   1.15418228552229       0.810752918833027        1.93627835157372     
   1.00185651849474        7.11151285338812        4.65839285187532     
   6.55266606985165       0.700563990906347        3.49668198189085     
   5.19730111400274        4.71755725676778        1.85880871154082     
   5.03581698667599        3.08717193685269        4.20604510378777     
   2.76681768834669        4.63125082057893        3.67833095335293     
  0.480475146257650        5.36591087768278        2.17516363257839     
  0.465593021694440        2.91580114124495        3.61804290745568     
   6.72993003157916        5.65906529880733        4.35560065258137     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.937219518601     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.26807989896675       0.152513478520672       -1.27821077830899     
  0.773047985938451       -1.36740214205396       0.919156174654877     
  0.244575555663476      -0.197383676831760      -0.591070887114018     
  2.277543041077091E-002 -0.971701573562445       7.242379047181234E-002
  0.498886354340899       0.504435985804012       0.628400681464927     
 -0.867531314377982      -0.213843100935931       0.298267798742051     
  0.491988396745975       0.286836033015500      -0.142252803499557     
 -2.929941016715016E-002  0.942252071977277       0.321394587161814     
  0.387328582129483      -0.600992375434494       0.139350033632079     
 -0.381592330137802      -0.359238271258399      -0.194139447477990     
  0.489716429164745       0.148892696616611      -0.182948739085642     
  5.469232192918889E-002  0.969255306360462       -1.79290435850270     
  0.823302987918436       0.242546701627126       0.828820540650998     
   1.12659339538553       0.388983824757503      -0.832925471663387     
 -9.951811946995193E-002  0.102736008273413      -0.111810099711683     
 -0.835671936350811       0.776450236705337        1.64875777504148     
 -0.828679886176999       0.837516194269142      -0.369457147696175     
  0.456726842498632       0.563261291685707      -0.249323672450583     
 -0.847885041016773       7.612665162951986E-002 -2.624494655241954E-002
 -2.314360978870150E-002  0.439367828140657       0.921351333991454     
  -1.03707636290357       0.134542536354785        1.69260215412766     
 -0.974102643560428       0.186027235187553      -0.766187772799837     
 -0.904879145871056       0.104630432805867       0.456603271535974     
  0.248013059060233      -0.659903342375226      -0.290855733114726     
  0.325597942237690      -0.355229672104058       0.359220257871426     
  0.513498748582365      -0.857127634647384      -0.311479861198938     
  0.201248897448686      -0.130896312015400       0.115894597432798     
  0.414962806028068      -0.413226153802716       0.572878859808928     
 -0.117043800702821      -0.804764912722286       -1.16804242761510     
 -0.430614625804375       8.200434714211138E-003 -0.240312276799906     
 -0.491019509955719       0.129548586736612       0.195283082980689     
 -0.660780626841098       0.127114056745975      -0.375909216772584     
  0.280481537572300       0.103260616767637      -0.986470731783644     
  6.910309653571324E-002  0.356902919953704       0.347093757622383     
 -0.196662099225170       9.578676384693569E-002  0.689428401412740     
  0.531533919013896       0.939426722424367       0.482297943746316     
 -0.530561322952753       0.320158477406958       0.242299466425236     
  0.681414524788306       0.218886530792989      -0.261496379898474     
 -0.576598060983063      -0.350019446569951       0.261060013582145     
 -6.084638867020856E-002  -1.89229696234518      -0.983609781820769     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.6890440665718        14.1930114915266       -7.95302793016673     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.38624081439443       -3.60176839459720       0.608636436260196     
**************************************************
     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
--------------------------------------------------
  3.229818527728779E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92904262040556       6.217775136659776E-002 -0.139546759215154     
  3.496183261508264E-002   7.95735743106028      -1.123139440875025E-002
 -2.761926619881997E-002 -3.018816746043758E-002   7.94217204337265     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.74050793753210        7.02628131557724        5.95670467181987     
   6.76596035190552        7.19510558303910        5.86382242418144     
   2.84878034430897        3.09107155817434        5.77356163792308     
   2.64570958963308        7.04917122921572        1.85539046572511     
   6.71164049159836        3.37737339683361        5.89964724003682     
   6.53023678750467        6.98567159301930        1.85481010120515     
   2.46771144393015        3.00734876615272        1.97775333331649     
   6.52721741736564        3.00688652993093        1.83849322863616     
   4.54666847575395        1.11033585792805      -3.995068344510602E-002
  0.601525492800536        1.10528728954785       2.919604391072632E-002
   4.63148831455778        5.12926824201977      -1.971909408186491E-002
  0.703435459844319        5.05667725810580       3.364705278689364E-002
   4.78686846716766        1.01718072205305        4.04291533268078     
  0.657944671707781       0.951538093937572        4.04199180811977     
   4.76197302799008        5.04477177558416        3.80393102118998     
  0.687378330326647        5.10226005640695        3.88890323063577     
   4.84814744168872       0.580564822122928        6.24942167910206     
   4.35659462223133        7.11886927487462       0.317330906448928     
   2.60962741496064        1.35200151187595        7.40763460111241     
  0.103290838451082        1.40597745268946        6.06055199220655     
   1.02932992092307        6.96170245896391        7.60108945800661     
   6.64024926017843       0.663196832011118       0.240217369105254     
   4.17523074061473        5.27985517220135        5.85833282011843     
   5.03033385189039        3.15748998514658        7.63008945802498     
   2.72947606153268        4.78552100665322       0.313947668498430     
   1.11159922491443        4.51360102454655        5.76731926091630     
  0.390148094640189        3.13550310545018       0.430289023748870     
   6.68865254618869        5.28877131243883        7.54731302929536     
   4.30438903529646        1.47753397168565        1.79137062481989     
   4.67748400637899        7.10828238333855        3.64038611741748     
   2.50275739594131        1.07847399054325        4.31694386927595     
   1.15964212767697       0.823938132031948        1.89850325144432     
  0.706158030535995        7.00614827398612        4.29087697802944     
   6.74880051246630       0.923311058866424        3.41542275185869     
   5.16834139041900        4.94557831377555        1.92945300089263     
   4.91451008414611        2.94324634249434        4.16639571417010     
   2.62114146098774        4.78835337341026        3.64043623009179     
  0.644489156487173        5.59487231417236        2.01299079623137     
  0.543996613840308        3.13732477957999        3.54681346937671     
   6.76612433634217        5.19617795575657        4.10837121810918     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.581059139266     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.209886729462374       0.717561084351682      -0.333903279208385     
  0.158962335910808      -0.205935617690689       0.506240673627722     
 -1.368872104987693E-002  1.250248405243540E-002  0.305714155678171     
  0.103995000730030      -0.659051829400910       0.962234154614271     
  0.288155995846862      -0.142584578958379      -0.272157151724102     
  0.381087105534857       0.337603121637185       0.325678699494166     
 -7.031643423616299E-002 -6.444963425122861E-003 -0.179653440534659     
 -6.060098192339015E-002 -0.851269540908822       0.446257228613039     
  0.286619387958209       0.870667220896200        1.75816744908909     
  0.798164824726656      -5.922230104852173E-002 -0.526929325951806     
  0.374626093350267      -0.496487523593068      -0.553692448627269     
  0.918470259032854      -7.139861780871438E-002 -0.256149723406357     
 -0.557693716469219       0.219019426917112      -0.985030562779830     
 -0.206757533423009        1.59277557035239      -0.765559455940437     
  -1.16837831121052       0.224735266193830        1.20873222474557     
   1.39774236436772       -1.61891968136603       0.307005308052229     
  0.318384964128858      -0.159312219879214       -4.21809567145410     
  0.114899464334672       -1.80485542643753      -8.473267759193931E-002
 -0.684302641230117       3.778073367946212E-003  0.481182771295014     
  0.167601366915331      -0.856627592583387      -5.886429539543091E-002
 -0.284408542346888      -0.969441996582755      -0.330895435216162     
  0.201396487082644       0.640326388958494       6.985555577462424E-002
   1.40137816889078      -0.531142137477567       5.342767594139831E-002
 -0.223153776043198       0.196709752781895      -0.262728305760843     
  -1.03462703774964      -1.066828770141659E-002 -6.141940545593780E-003
  -1.31147399981781        1.12699890220956       0.238870292018822     
  8.449805260854497E-002  0.866401301935530      -0.177608296686114     
  0.257567936968270       0.865881909136710      -0.534053024308457     
  0.104294850731879       4.353808137371607E-002  0.854518454707135     
 -0.260280820976050       9.248185129859963E-002  5.594196742406590E-002
   1.11664963222927       0.179735794665245       0.198663561647121     
 -0.722608780137039       0.594663587095688      -0.163790258698844     
  0.510131263314926      -0.353956042911536       0.761097809544415     
 -0.636711464231157       7.302870314088196E-002  0.350965000528622     
 -0.555930698113086      -0.236182500226333      -0.458297924723698     
 -0.129746745585404       0.167789906230009       0.474779986451569     
  0.710589792012318       0.621120860033118      -0.503267463650285     
 -0.739439930068664      -0.155402515599813       0.898715672416691     
 -0.261014501738558      -0.512342773620808      -0.201102610297049     
 -0.571809212119232       0.255111298052787       0.597925316904879     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.8666533903993        8.51906596010057        17.2294840175513     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.3247100730327        8.20731483552605       -2.36713828992597     
**************************************************
     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
--------------------------------------------------
  3.291956205366874E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93084724296561       6.565310724646546E-002 -0.131213031482687     
  3.499408825519060E-002   7.95842709109303      -1.919505744658110E-002
 -2.763133356901296E-002 -3.020135723128813E-002   7.94564212579605     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.73176573612062        7.02979920048816        5.95687714406572     
   6.75522001795996        7.19555726855391        5.86997186117964     
   2.85118349936578        3.10479727966440        5.77045535866521     
   2.64996592538640        7.06473720725178        1.84543755797065     
   6.71164398494160        3.37596792322080        5.89388299748439     
   6.53527706486617        7.00989187858699        1.86605452826221     
   2.47683731210532        3.00546405293306        1.97509844123704     
   6.53698797938129        3.01330274227189        1.84027672543454     
   4.53840657924348        1.13113716911100      -3.072476090969925E-002
  0.609095450197289        1.10296424821301       3.303257750253311E-002
   4.63124574776214        5.11857636202466      -2.898459354115113E-002
  0.715956006358921        5.06586595475673       3.135122889923024E-002
   4.78521296339326       0.985380935520156        4.07396180550360     
  0.677016184545151       0.949248676719366        4.03623964975214     
   4.76799484850651        5.04832523347299        3.79578088173843     
  0.714476216157186        5.09773556108631        3.86045960219523     
   4.83070364381399       0.547480263142170        6.28126548586116     
   4.35852690711361        7.11244487368219       0.274558749615790     
   2.59837073346634        1.35570202471012        7.42744856033257     
  0.115504179929300        1.44512067832411        6.04484125784714     
  0.957627203655315        6.94909241826249        7.58278866260265     
   6.58811842657798       0.730860363193546       0.247498825279889     
   4.21573293335389        5.29699921662736        5.86107849815839     
   5.02870159181568        3.18635204857950        7.63950335203868     
   2.72115067878260        4.74846862484912       0.347189525422433     
   1.12656001756808        4.47614828993068        5.75074060857003     
  0.421271585235620        3.11679218013584       0.428123129909313     
   6.73185661619040        5.29231030659073        7.57150962502784     
   4.33894934655105        1.47489328514864        1.77006442437150     
   4.68296551976275        7.12793163749557        3.64220692495134     
   2.48882124576037        1.12790126724475        4.34428925490662     
   1.14480150541451       0.803591466224790        1.89090666362762     
  0.746993820883020        7.00567663622707        4.31341824540142     
   6.76504777823348       0.905495708133720        3.44856762026137     
   5.17250670785466        4.93191086207673        1.94806037726091     
   4.93301059463455        2.95251116396801        4.16536981133721     
   2.61906645792490        4.74666910125684        3.61630378370863     
  0.658854957730919        5.57354162295148        2.05928319079129     
  0.545495149778230        3.09209472956040        3.55927352261030     
   6.73539521673363        5.20042670477783        4.06387128360056     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.368376338585     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.805226302894988E-002  0.715179066389592      -0.213235519534275     
  0.256584140998550      -0.234267519354930       0.509380782432215     
  0.127375458096593      -0.167211153572155       0.350166775278111     
  0.332731944297862      -0.813456500466932       0.818355265264989     
  0.376817483124467      -1.435149064119612E-002 -0.321147277764767     
  0.301875405854116       0.250324779274526       6.859282223946611E-002
 -9.246166754859840E-002 -0.193714923462503      -0.161351902155681     
  7.656044226309764E-003 -0.908232014631300       0.512274232341625     
  0.384778521540179       0.671609158470638        1.38598755899158     
  0.461129871553445       0.157638840377274      -0.829921454578754     
  0.436075589053273      -0.259819496134948      -0.341367930073565     
  0.818933296423389      -0.592182321773873      -0.105096967965636     
 -0.392100743097487        1.24302550671791      -0.876051242425112     
 -0.641942069817680        1.70062382248234      -0.586713548201131     
  -1.23315820506935       0.108146090611990        1.34960348313228     
  0.710774683099501       -1.83356847019596        1.05849319267693     
  0.330346325915114      -7.495678862238936E-002  -4.66798336630748     
 -0.127006191223174       -1.97123413603338       0.350719961887585     
 -0.343240625773462      -0.153550228957854       0.495513171712680     
  0.193796240703639       -1.21344440588116       0.224835672467848     
  0.113585588804078      -0.637408068956097      -0.280865431927927     
  0.476200596499910       0.383928494400465       0.216555888660627     
   1.12318923902231      -0.436157182767374      -3.352739020852824E-002
 -0.254569631374178       0.112667936802955      -0.339890342050081     
  -1.06707067844040       0.438247637347605      -0.278532796308747     
  -1.49888432959604        1.49263796957708       0.285501181228488     
 -6.803114259688148E-002  0.993682875126740      -6.240110994343402E-002
  3.903128879948300E-002  0.783743151204193      -0.567566302735325     
 -0.190047883372034       9.514804155142494E-002   1.40975303869747     
 -0.494393389074253      -0.460554290640173      -0.115376537693962     
   1.49151213933468      -0.144421954165891       4.843139415981576E-002
 -0.644255149358137       0.461855925038502      -4.098072982013069E-002
  0.482684353104363      -0.366425517212867       0.656833956504597     
 -0.690296893242274      -5.042026823473740E-002  0.265195947820233     
 -0.588318509397189       3.133024389789225E-002 -0.895067246689423     
 -0.202468809096549      -0.174806407765457       0.521783442900636     
   1.06370601328405       0.844242340401595      -0.266071991817331     
 -0.781607998128986       0.173137716784751       3.546992214832412E-002
 -0.288060110677656      -0.314115572194543      -0.358083453458396     
  0.187045752797306       0.357092773992315       0.759824582267140     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.5935962613269        9.62739902765174        21.7960067383720     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.3763865042105        11.4074888455898       -2.56693545072525     
**************************************************
     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
--------------------------------------------------
  3.291956205366874E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93522896294270       6.659683567001870E-002 -0.124363961802918     
  3.502615387232467E-002   7.96091533559048      -2.530489002603480E-002
 -2.764524406479567E-002 -3.021656155903766E-002   7.94964221579989     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.72308525380507        7.03441391316714        5.95930911008495     
   6.74760914988366        7.19600733897922        5.87732014728608     
   2.85348379327723        3.11764044837082        5.76774230902373     
   2.65653624738240        7.07970244688611        1.83808979104700     
   6.71337707607831        3.37325165738168        5.88883764429672     
   6.54327649511475        7.03276030053586        1.87788650302337     
   2.48763449830831        3.00378841283897        1.97358784026016     
   6.54987311129261        3.01796016642323        1.84161571046596     
   4.53508094186873        1.15092789933847      -1.865591153808067E-002
  0.619500040910022        1.10259295515019       3.478338508082800E-002
   4.63422679079244        5.10658827700602      -3.877916495215346E-002
  0.732104433443130        5.07232846880210       2.866256365213451E-002
   4.78361501470469       0.957420855261625        4.09953768295226     
  0.693766995295879       0.953315230333082        4.02576362562274     
   4.77053749910938        5.05318359256767        3.79471828321568     
  0.743990629508494        5.08602825015045        3.83966355571439     
   4.81759202778488       0.516422774163393        6.24558988895691     
   4.35780456107517        7.08292213375416       0.240765553693011     
   2.58877699838050        1.35388070504815        7.46011361202459     
  0.128937166122480        1.46508829497133        6.03113679885344     
  0.886231455411539        6.94274146359397        7.56613901976944     
   6.53894502984721       0.804076132323600       0.253641039781879     
   4.27491084621034        5.30592118400615        5.86526522576656     
   5.02337196409786        3.20279240360616        7.64597479709818     
   2.70423999979850        4.71929925055382       0.375657891285253     
   1.11677845245248        4.46279321249090        5.74000367005964     
  0.454170922021008        3.09793430000121       0.424865098014893     
   6.76928590000831        5.30190130375717        7.58846582516396     
   4.37004360699459        1.47366234787960        1.77404614127852     
   4.68512826135939        7.13274047922066        3.64297672336313     
   2.49957072208273        1.17355296504566        4.37408436708045     
   1.12316691307721       0.790944319496305        1.88056370400062     
  0.793013490536353        6.99956776573951        4.35095444999809     
   6.77114148033817       0.887430750251576        3.48649200211207     
   5.17233863628926        4.91581753974372        1.95570496640878     
   4.94707375358947        2.96224894452368        4.16686922427704     
   2.63515341346546        4.71603448790170        3.58967655742159     
  0.662112516805197        5.55577495671970        2.10119100619137     
  0.541749224019882        3.04217623127121        3.56164973547539     
   6.70562059888401        5.20720000453199        4.03303300149013     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.464935328557     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.280357064399688E-002  0.691553906657941      -9.519579515548271E-002
  0.379426214794693      -0.330260499669324       0.466775537544683     
  0.131064030571765      -0.258906234207629       0.465603001162149     
  0.430651017067240      -0.919795690029378       0.691569726183274     
  0.450689046622626       4.644819449849530E-002 -0.318036623646675     
  0.215304601232699       0.123111044136155      -0.159132169140770     
 -0.110737063532140      -0.407971035757781      -0.186181929708164     
  4.260506552275991E-002 -0.910640160393878       0.522004740325366     
  0.587521170469503       0.156494852141617       0.146044169494053     
  0.131014770260050       0.299811917686194       -1.11096126250558     
  0.405747867568319      -9.373616423537776E-002 -0.165013567887116     
  0.584352381793235      -0.941920023624086      -1.286048340370744E-002
 -0.298558336236001        1.94319821211873      -0.771482633917367     
 -0.812488306770038        1.59197217446264      -0.295576797134853     
  -1.17808413497231      -4.819209206744824E-002   1.29943084365017     
  0.101210565176794       -1.80346150096121        1.96139957655606     
  5.272276061508615E-002  0.387818019901050       -3.48368741624180     
 -0.236416367975359       -1.88943491652243       0.568600445870134     
  5.451779047553950E-002 -0.249404091540883       0.405690647994285     
  0.210488298077545       -1.33664392991406       0.469695779571275     
  0.527762161924660      -0.308283276859428      -0.170152755137068     
  0.651287213143799       7.984865129455106E-002  0.306908741143899     
  0.725329778562200      -0.342165812652442      -0.100515740363063     
 -0.242571606482240       0.197039925369411      -0.406500196456094     
 -0.846068560590885       0.829929661708555      -0.570264786928395     
  -1.34429509041942        1.52220177185767       0.279666518678502     
 -0.238948271296395        1.12923235098056       2.145943974401549E-002
 -0.200469194748013       0.580521654549954      -0.513865580174587     
 -0.398974728654128       1.569048721224659E-002   1.55376951546171     
 -0.676522784252511      -0.627503487095951      -0.308603693195201     
   1.44691103279705      -0.432110521506127      -0.182795160316463     
 -0.508425688812493       0.252130829807789       0.147043771895408     
  0.422501506367580      -0.152371982916719       0.391275486082510     
 -0.640726896883113      -0.180334033425566       0.144598670445576     
 -0.597252479688756       0.232193140466041       -1.07777888200873     
 -0.244315752722187      -0.551922323218691       0.572877768876615     
   1.24593968434284       0.964077789698936       4.355463621432574E-002
 -0.769813495619177       0.520894491855023      -0.958687215157729     
 -0.229192677841060      -0.144861284409721      -0.403931505680571     
  0.716746205197065       0.379226263828471       0.841376038075395     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.47847810350770        7.02702861558667        18.9345032232078     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.7243960876197        11.7796950693076      -0.917819901495132     
**************************************************
     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
--------------------------------------------------
  3.291956205366874E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91006526266020      -0.181305262648956       0.298410159207615     
  3.515267371360489E-002   8.04155941166188       4.040354566683937E-002
 -2.771278141698669E-002 -3.029038064160878E-002   7.96906319773277     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.85337626262069        7.33696211990137        6.03695796676606     
   6.92336471104483        7.01828708085932        6.25507252465119     
   2.91956015590306        3.08410208868423        6.10879542422571     
   2.63470571941401        6.85904208654558        2.16010049538404     
   6.81052561771586        2.81196185447389        6.35848367069533     
   6.62051879176367        6.84809155628577        2.18004213837795     
   2.83206454474737        3.03878667253607        2.13696432794976     
   6.70579361392317        2.89951460071246        2.27839399273546     
   4.78629430158896       0.985987599465191       0.281633544817581     
  0.818298962937007        1.03185482494267        7.98729591127601     
   4.85488747369047        5.09614962734205        8.09487970139177     
  0.829871596183158        5.10208665885498        7.85123339726756     
   4.81928380230452       0.978193121373449        4.20313269196748     
  0.735177670509014       0.965449921213773        3.92965058463819     
   4.79022263385047        4.93785458650406        4.34591183173002     
  0.870793374532163        4.94448926702833        4.02810948839871     
   5.27816892411791       0.545607090638776        6.26045702707296     
   4.67108108831566        7.20889710419589       0.467084833263338     
   2.68902973221544        1.00799488416204        7.71133895017479     
  0.423701069515852        1.13506649930586        5.83160230021039     
  0.927076322370303        6.98095332545245        7.69484404074431     
   6.92251379539921       0.814558928926709       0.643678737711371     
   4.52863887398535        5.26125692841626        6.16117522184824     
   4.87753670098085        2.91905150672769        7.93222602607377     
   2.94381941528918        5.15378535748375       0.481387273082701     
   1.35991620198167        4.56214144957528        5.94678740574888     
  0.784613024022400        3.22968757416884       0.355168471223265     
   6.75780081190473        5.07839949012985        7.85368093099418     
   4.49084852758742        1.18574502244370        2.20251298905880     
   4.62740425040930        6.76051298688639        4.03859806980708     
   2.99397139033707        1.24590621897557        4.60654170607781     
   1.33359391634402       0.853678329623825        2.14789481923163     
   1.17713850070312        6.99628571022845        4.27258473383662     
   6.67292363609853       0.706107164807558        3.83769184789926     
   5.32820256904421        4.79368926327578        2.18478645510808     
   5.02998155414046        2.95379433377745        4.51728596767072     
   2.70329152362160        4.58962812861694        3.91874810395742     
  0.519009869984608        5.19566428778781        2.07572352161238     
  0.546807535762424        2.89107523019023        3.49372976801883     
   6.97010366154565        5.04729393666739        4.74057616045327     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.155409763320     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.601951791697883       -1.13030596077917       0.544902463402946     
 -0.198543145774526       -1.13062499397097      -0.433198221940110     
   1.11703162021334      -0.587847553149854       0.534551549634556     
  0.734747099225422       0.370702792810229      -0.138488312645586     
 -0.307132328057704       0.722563166158835      -0.591546765788747     
  1.630754356191738E-002 -5.384364539508220E-002  0.655474678109935     
 -0.929637785742136      -0.500749229033083      -0.431771029008135     
  0.634043585774196      -0.145976546955602      -7.024204807960434E-002
  7.755421611091021E-002  0.377445977634958      -0.799191518601499     
  0.543237061249371       0.227948996840353       0.649996526863721     
 -0.727391402084495      -0.505298993868044       0.496773295263054     
  0.475027436810368       -1.02124614085530        1.30887760967108     
  0.556203333284337      -0.560226637909243      -6.971737716813219E-002
  0.791176952056293       0.545727070456691      -0.230994483462068     
   1.03515561509059      -0.294275369004518       -1.36029217477668     
 -0.952455960518824      -0.200806301681233       0.382036136623139     
 -0.917778279583214        1.20405563644478      -0.242732074022400     
  0.339614575863680       -1.15737332715365       0.826904357591836     
 -0.191485232648085       0.690470634465239      -0.522662747277898     
  0.185587220970638       0.518573029437101        1.01638380229729     
 -1.076688244002598E-003  0.106141230000401      -8.414785921712706E-002
 -6.925889143390641E-002  9.877415452295275E-002  0.106572079886365     
 -0.560914275815392      -1.069285058158073E-003  0.902254320743093     
  6.143599851591879E-002 -0.668137494237508      -9.894879366040533E-002
  1.580309193176588E-002 -0.833003200272556       0.308988176537506     
  -2.01507213476528       0.936674529130249       0.373350132622777     
 -7.957383654176642E-003 -0.555339124454787      -0.794059175358275     
 -9.218512769184962E-002  5.548968935632940E-002 -0.202342426487463     
 -0.193092546698534       0.614358329517413       0.150058440184418     
 -0.459491483566746        1.11374098837352      -0.769037442389348     
 -0.239545631704233      -0.371330666221286      -0.242442642701178     
  0.218054497335122      -0.694551529912232       -1.27683159391795     
  3.034239656016687E-002  0.724327782767420      -5.853669727863452E-003
 -0.849765658244918      -0.684141053126901      -0.370497526468579     
 -0.929504918740203       0.201280966444450       0.352944338620311     
  0.376778038205371        1.03953367150288       0.277133275633809     
   1.56897764102494      -4.021345888652004E-002  -1.46054836378063     
  0.183482525815166        1.31888969484128       6.787944566652485E-002
  0.581513343090845       0.359639173874098        1.18021910733940     
 -0.545961844002498      -0.103645037870805       7.236367659884120E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.18497025049328       -22.8698837916280       -15.4407947392237     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.8724441992724        10.7716347836767       -15.3938601683836     
**************************************************
     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
--------------------------------------------------
  3.291956205366874E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90685659156074      -0.177001777611322       0.297544094075121     
  3.520541427272049E-002   8.04853134250868       3.400560537468711E-002
 -2.773191909371228E-002 -3.031129833673510E-002   7.97456641132269     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.86607330611128        7.35801456621712        6.03395308517333     
   6.93283089076117        7.02833805568514        6.25072702815342     
   2.93037042425248        3.08635288608170        6.09510112888022     
   2.64183305667984        6.86963819096201        2.15224670326711     
   6.80028396340408        2.82712913112015        6.35984939246247     
   6.61618499699785        6.86524314948991        2.16948096384764     
   2.83161672457376        3.04317469650685        2.14520309046850     
   6.70151274466417        2.90860904975992        2.28120510143591     
   4.78332633275170       0.991195052562568       0.265343350485709     
  0.845377976024299        1.02765754292217        7.99366106543343     
   4.86778621407537        5.10930501259487        8.10008840755142     
  0.811350567835476        5.09871399688749        7.85631821373172     
   4.81439761585007       0.972015170018452        4.19130204804665     
  0.750882077482688       0.945915996942434        3.93007226455829     
   4.79121810722605        4.91885745209373        4.35558271013871     
  0.877477015783673        4.94633911734407        4.03323483544726     
   5.30567522079193       0.493819777533201        6.27709663204273     
   4.60389783649792        7.20702929778968       0.485392012547302     
   2.68792070966605       0.961093341449595        7.73875154840309     
  0.386869515546171        1.11828276770116        5.85309346832060     
  0.946542980946459        6.98719308826735        7.65627731031521     
   6.92128908374536       0.842705113174076       0.617896215721526     
   4.53026348422910        5.25583216488568        6.17354978423401     
   4.88683607357848        2.90398440384457        7.95869431887795     
   2.95073865151188        5.15198931070953       0.488262534851940     
   1.37034601301646        4.57641278948063        5.96344336117544     
  0.808187031979759        3.19491254382782       0.323260252144733     
   6.75213129453269        5.08548673109164        7.86793379327345     
   4.49129626105143        1.19239257031888        2.21837496031854     
   4.60566452048251        6.77757232283605        4.03699091732810     
   2.98652976274673        1.23141421814829        4.62774227136463     
   1.32268812762454       0.849208101795843        2.16115407475952     
   1.13822566332170        7.00637450225439        4.27951312134610     
   6.70192878976893       0.717915185910032        3.80742614294905     
   5.28725090868124        4.82516519390744        2.10593036763079     
   5.03708281085468        2.96975611318721        4.53719867645566     
   2.65954506263993        4.58749431681434        3.89845344378492     
  0.528857821940807        5.22975025894183        2.08449492387993     
  0.552437867104013        2.94297041173488        3.53102969834066     
   6.96755978452190        5.05656255131475        4.73943358542845     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.970274553758     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.535363868642410       -1.60711459717712       0.616826503698925     
  0.101738755284219       -1.43429187952417      -0.463425830455580     
  0.803467744658061      -0.318402356476812       0.833922975009910     
  0.784027096415911       0.174700458596729      -0.220859874783701     
 -4.162420857703108E-002  0.532160367937714      -0.493752295888713     
 -2.354936661815431E-002  1.498691314129419E-002  0.663974801501601     
 -0.929435132422762      -0.394510986439307      -0.717718054038312     
  0.726813128576076      -0.137286289463389      -0.144511319930918     
  0.112018643123300      -0.128815514616471      -0.423215913330706     
 -0.245158354831508       0.230488368039404       0.610149515196948     
  -1.18862068725820      -0.551919507342516       0.439218094670998     
  0.899329309691643      -0.845892441146150        1.22275947067875     
  0.917394354004728      -0.689063244641392      -4.622530610072341E-002
  0.489433360908930       0.895302630447526       0.357483746489323     
  0.966882754746637       0.530679999266889       -1.36859194810671     
  -1.63728336350696       1.609920082493167E-002  0.420099306553947     
  -1.43921609262511        1.71480460962647      -0.456815579378184     
  0.638308654934793      -0.534049149508924       0.730234820926192     
  0.214961983403098       0.994925594059520      -0.598496073175635     
  0.521133620338261       0.704192022738637       0.567602213362260     
 -0.168436904984690      -0.125350665363891       0.149483659934313     
 -5.414061553122183E-002 -5.644695096452293E-002  0.322742848370594     
 -0.548519806425164      -7.088338919729954E-002  0.871402590178898     
 -7.000496763321245E-003 -0.700479619724809      -0.317016210535285     
 -0.179099881816144      -0.925889800159183       0.299904961414032     
  -1.90937062443508       0.829932751696242       0.185176208163453     
 -0.104265057654593      -0.193711641672182      -0.523997447338724     
  0.204481683350561       3.446885722639946E-002 -0.262117674937308     
 -0.171329657461010       0.676543450684866       6.343587435841745E-002
 -0.375278118842288       0.718763695611319      -0.744328284641958     
 -0.154120676903244      -0.171653329987530      -0.387009214317084     
  0.316214057725403      -0.557807279337845       -1.41956506208999     
  0.260714358647222       0.473395686683508      -3.734218097699333E-002
  -1.33148725330188      -0.565369050938273      -0.311124499288826     
 -0.603161862979785      -7.347881776205632E-002  0.847655997560745     
  0.239420072262256       0.698221433088682       0.163882325030474     
   2.43389920390335      -8.030774325535373E-002  -1.28357933925320     
  5.172025886923887E-002   1.12773159990461      -8.608582977103320E-002
  0.461543425465418      -4.138585673797315E-003  0.952223151754578     
 -0.585999228441297      -0.211265284976945      -1.091819827525569E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.85310471746779       -26.4150776365628       -14.7586125813169     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2674132958208        12.6975497007916       -16.9547033322365     
**************************************************
     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
--------------------------------------------------
  3.291956205366874E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88901607220077       1.366980167235066E-002  0.223135947767501     
  3.540903796318377E-002   8.04404450638868      -3.052029138552214E-002
 -2.784298036838118E-002 -3.043268955452693E-002   8.00650309437700     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.10051369079025        7.27008225605223        6.07900184978274     
   7.13783173877131        6.97392408253966        6.16574371666820     
   3.02605194364484        3.14043928273581        5.99032136070531     
   2.78980361110273        6.96173327916456        2.07980241133162     
   6.83392856892904        3.19156423831437        6.21342141995558     
   6.65880351980158        7.15631246409589        2.06943838147750     
   2.67909232365309        3.01415759823568        2.10321174374834     
   6.73391939089990        2.97994043216858        2.21655228888622     
   4.87671850766540        1.19893394170152       0.133360244838253     
  0.801788270090447        1.06994965250353        7.98375358849621     
   4.77864972515686        4.96148157568229       0.216025581246446     
  0.846625378325702        5.02441071095401       8.515240490366266E-002
   4.80587332416473        1.16098393944758        4.07601190320289     
  0.866671252772441        1.15989907570060        4.00916057671389     
   4.70147333820353        5.20726486396837        4.08330365645246     
  0.836168082008606        5.14624828189444        3.99677816993729     
   5.15953034058429       0.515944952079350        5.96875420304325     
   4.46377768972438        6.99659712751348       0.357543891414821     
   2.79069412364785        1.42602989371454        7.70489254448518     
  0.434034336293588        1.26447448437632        6.04348360691027     
   1.22662937675468        7.11763497574454        7.74767776169662     
   6.85618430383577       0.781933056281261       0.477593198400511     
   4.19381035626992        5.33470825957354        5.80516684535141     
   4.93648930031628        3.15632337973809        7.60127985864122     
   2.92898495129233        4.91520581885678       0.460535821498487     
   1.00702533524939        4.65305560809756        6.20672593115503     
  0.480736118473693        2.95700945865662       0.501794046889703     
   6.63520753166740        5.27855677979073        7.96685188446001     
   4.65027389585142        1.57088345457916        2.14754469845757     
   4.63287667892912        7.25413274765965        3.54466353464430     
   2.90320540269452        1.35580309479392        4.23900560296945     
   1.34279299017065       0.822607370873380        2.20035600271815     
   1.23360152257046        7.13425513533084        4.34213725856262     
   6.86868753101670       0.738246476757052        3.89801655063191     
   5.14894220875204        4.82509688174186        2.25364359829316     
   5.08536352189206        3.01408904764357        4.51036079496358     
   2.69944262455662        4.85973914263784        3.60782245839635     
  0.729415013453633        5.29522462871137        1.98008574323042     
  0.661839765624577        3.25791240437481        3.46724864934852     
   6.79075134838919        5.52936686735532        4.52951026788602     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.377080757993     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.805594801732483       0.808887234662060       0.653989977565325     
 -0.312427394969366        2.13684668822421       0.751864634590694     
 -0.649641690954307       0.297653312986738       0.464082589358386     
 -0.571907890286959      -0.205918030726481      -0.751665009393810     
  0.534841522767749      -0.188087668949070      -0.189908054196034     
 -0.107232798557329       -1.12423101570049       0.474730881373865     
 -0.242211976625085       7.612744899483943E-002 -0.709478765174395     
 -0.636749582790713       0.437829321474568       0.705753072090955     
 -0.623308408405851       -1.13609188923125      -0.486920480322164     
   1.31129889994324      -0.623724002121472       0.570524260725107     
 -7.148383987343410E-003   2.36566456596667      -8.126958416223805E-002
  0.584291240500727       0.307209855394260       0.318726285140007     
  0.966099376209103       -1.58656771715946       0.281772334488673     
  0.102378383684564       -1.06234949688304       0.598342323266733     
  0.818030071925910      -0.591059456632282       -1.67859060808344     
  0.481381348277462       0.340756044796141      -0.195779083527242     
 -0.649751437217003       0.665975691058324       0.361044456757172     
  0.753608316160412       8.078562823829814E-002  9.518253894108185E-002
 -0.764967433974319       3.776408726030087E-002 -9.994629547638667E-003
  0.259855218905338       0.783213705784875       -1.56432804922314     
 -0.499389578438966       0.447269747042869      -0.136755496826608     
  6.705206792548908E-002  0.105632757432921       0.300563674856484     
  0.397594783157458      -0.424641819777567        1.60508300822017     
  0.330132425132324      -0.224471519887260       1.382915931277045E-002
 -0.723344560127190       -1.17169506230889      -0.162362304991497     
 -0.128561738991767      -0.279640697262458      -1.887190411959705E-002
  0.973151984253107       0.147957559485865       -1.24966061631092     
  0.528290481161971      -0.113289320569287      -0.384526063150498     
  0.344104191928666      -0.116455788181874      -7.232279249046632E-002
  1.493808327167326E-002  0.457862124679670       0.367471941241390     
  0.276974164826958       0.627452081474923        1.07891180548856     
 -0.604949981439603       0.332502705777873      -0.831375316138599     
 -0.128101024261834       -1.10987629667143       0.389981519861125     
  -1.07182422554673       0.781038658266177      -0.734216683935169     
  0.154412725593286       1.031670626779617E-002  7.649263227347312E-002
  0.111104974625515      -0.236303260770733       0.110030546238840     
   1.34458468354028       4.319930601844826E-002  0.671806255599803     
  -1.09877722718350        1.30868518993504       -1.85098034465357     
 -0.552378268583898       -1.15940329085776        1.74857758227501     
 -0.191576998521454       -1.25621563533904      -0.516528993812835     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.40532095724489       -20.4708472626365        16.3137747093965     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.49045529866091       -3.00684199423771       -11.7633334284042     
**************************************************
     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
--------------------------------------------------
  3.339301480231165E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89108169439780       3.129108934423391E-002  0.205131976885711     
  3.539160179993873E-002   8.03695503712173      -3.447243824835532E-002
 -2.784885484270285E-002 -3.043911042078462E-002   8.00819235307798     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.10495747595705        7.25965268568214        6.07655450494242     
   7.14793939038304        6.98086941951433        6.15829168765799     
   3.02647048255456        3.14337779449030        5.98047539668864     
   2.78923953794624        6.96566292993004        2.07264231480513     
   6.85216286844550        3.21387675914307        6.18430253580019     
   6.66993592667697        7.16578001587485        2.05450719856121     
   2.66507286396048        3.00326969629388        2.09582881026565     
   6.73995442362018        2.97769088358133        2.20651136892867     
   4.84709887422428        1.18476837317730        8.10795491720121     
  0.796765520091041        1.07351872784913        7.98310669196205     
   4.81400793108562        4.97975775502010       0.194618077128583     
  0.819289705852542        5.03161610137193       8.651882053975324E-002
   4.82597534393262        1.19603059677571        4.07612777436171     
  0.851313303276986        1.16596612091992        4.01381588930200     
   4.68146807420346        5.21928643972584        4.06124269543908     
  0.860553964308162        5.14713841932023        3.97366664994757     
   5.17870523817216       0.505858276865060        5.97851667945720     
   4.40895199247989        6.97540654079144       0.324564514800932     
   2.76636178750022        1.44492349916626        7.73469918504613     
  0.432813412299007        1.29465777220080        6.03668528029078     
   1.24182979461322        7.09902457081871        7.74310725753461     
   6.89056276335019       0.803185367551350       0.442511248743229     
   4.23116482193969        5.31270374318852        5.78597583878326     
   4.92646891656664        3.15221100855874        7.58012176978094     
   2.92910490058516        4.92005341819941       0.426568440818076     
   1.03807551575665        4.60521333166627        6.21541185874925     
  0.495075173081138        2.94824692265244       0.502428658992279     
   6.65172330605145        5.28066831570935        7.97249895947371     
   4.66837259918928        1.56572780530223        2.14860965714714     
   4.65489979036494        7.26966377107656        3.49305907728551     
   2.86481213300733        1.41449767651154        4.27516421160360     
   1.33937980321352       0.846417719186096        2.18801008345338     
   1.25799074362631        7.13874157452415        4.33362879416157     
   6.91749975041947       0.762549802970081        3.87421190464847     
   5.10333442768079        4.87257725701787        2.20159734818848     
   5.07648697323150        3.06515061533936        4.52598089261792     
   2.67130436483125        4.84564629819109        3.56315721560525     
  0.729354669603823        5.29997538096076        1.95910760997836     
  0.653869327727434        3.24789923083851        3.47622120797780     
   6.81093977362089        5.52075229689273        4.50130287629067     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.265849748583     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.642551355053437       0.748143246587703       0.767951134913300     
 -0.337047000321902        2.03737636054508       0.443666874769618     
 -0.677943119224221       0.308259128530351       0.710221579607721     
 -0.426147028055360      -0.250780722532685      -0.994520228560404     
  0.270319444593391      -0.132848519320326      -0.133432195955495     
 -0.244926060895016       -1.03092462193252       0.504462212519045     
  1.655745319684002E-002  5.639380480464893E-003  -1.01110063236185     
 -0.749926305221780       0.593289352644352       0.496096125936686     
 -0.529776052648377       -1.17829083186189      -0.294800268686543     
   1.74618804917671      -0.536406306514530       0.425845385477735     
  -1.16641258821266        1.87652850140041      -0.113789593218068     
   1.22115541553695       1.449243873594571E-002  1.924486036049084E-002
  0.581318073746157       -1.68274064452852       0.244445158914642     
  0.680623642584131       -1.08567288724939       0.434660315964163     
   1.15038747566957      -0.672173490979012       -2.08141660130313     
 -0.147320729330195       0.264608138183333      -6.379665555083967E-002
 -0.642956960389083       0.668857293067995       0.242761609651960     
   1.16609571663428       0.397103782101306      -3.019858208433638E-002
 -0.637754927694184      -0.118239984122310      -0.115005330282925     
  0.247215503367876       0.473755939721149       -1.29265449994077     
 -0.659481027443471       0.606412301419256      -0.238327754900226     
 -0.491521560582984      -0.102640867086625       0.465566230911269     
  0.153197752166683       5.673910124544798E-002   1.75623321365289     
  0.625301496496785       3.621626473758738E-002  0.109189178608406     
 -0.543169154512269       -1.24329769245269      -8.636143255605810E-002
 -0.440241121788234       0.110625587429570      -0.192986940829233     
  0.675297366753194       0.262203005017287       -1.01680577814756     
  0.651878234278718       6.712317188064262E-002 -0.516585992109956     
  0.354632953290152       6.650344224373970E-002 -0.225043441936652     
  4.885138747679436E-003  0.117734984678883       0.642067444396239     
 -0.394091427440333       0.376443023962266       0.763839187549885     
 -0.642935483236876       0.179522756401716      -0.701528839039693     
 -0.185948908773680      -0.924378359419305       0.402591108738750     
 -0.578998940913018       0.730161059832183      -0.590289038943644     
  0.441215352325196      -0.240427433508675       0.518316098310044     
  0.292935029297699      -0.187123712238972      -0.186138413694839     
   1.60217672981462       0.274117817156458       0.939923195184414     
  -1.23928511120746        1.27689630097135       -1.31345798207905     
 -0.605789531360541       -1.19721831378099        1.67589494088616     
  9.001995160628275E-002 -0.969920134348719      -0.369628256984521     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.148260114977130       -18.2598720471074        14.4532492681795     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.51977273895975      -0.469950742502966       -11.2420507042096     
**************************************************
     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
--------------------------------------------------
  3.339301480231165E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03195457731112       0.197586255945894      -0.158108894032690     
  3.520550019995794E-002   7.95283711889669      -8.737023305698088E-002
 -2.771796249505349E-002 -3.029604361832168E-002   7.97055306405905     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.16036933289998        7.28836223132244        5.80408085909962     
   7.15503041859704        7.60218727096421        5.71420825706294     
   3.28909280512841        3.30082292561612        5.89392845061770     
   2.90698004729008        6.80434582980313        1.81376216167142     
   7.21857722127581        3.53492279611562        5.66875331089001     
   6.70197507757585        7.05443929133838        1.84678845218938     
   2.74895068616409        2.92664828762758        1.87214941968305     
   6.81560499182232        2.96759532042140        1.74834829345994     
   4.92676715269821        1.10867599518472      -8.839541477026690E-002
   1.02491035003629        1.17217665066072        7.89706517569872     
   5.27550137537314        5.11852177897752        7.78264327811480     
  0.995369976247986        5.07016577140324        7.80434906034696     
   4.92286466623946        1.04255621737816        3.88606173485726     
  0.940109426656128        1.08267183071035        3.80852457559566     
   4.99399983858935        5.06373638674023        3.84531859898289     
   1.13317722950438        4.91143433974044        3.85564618556171     
   4.87481435472007       0.845708047278922        5.85645906515190     
   4.74555885274129        7.01828613830503       0.123387210358688     
   3.12321320769896        1.53288629114464        7.65888951968941     
  0.657989169003215        1.26280740209413        5.97062546798206     
   1.26111039190325        7.09755482539746        7.34430313404849     
   6.96658465314570       0.935858874602920       0.138638409179453     
   4.68424546818261        5.34370127990333        5.88570116361295     
   5.43810970542746        3.13883763514770        7.60920470307814     
   2.84400257511686        4.66456897696027       0.412125321761415     
   1.33313605682750        4.52553957717669        5.63637351494992     
  0.722320956042898        3.03223655011911       0.232445017511444     
   7.23197846153301        5.56195680452067        7.26708549075034     
   4.69991341677972        1.41541633779161        1.80743788158199     
   4.61076567283254        7.04327454507330        3.43781144356511     
   3.18840240433786        1.49067740894911        4.27857676471315     
   1.56978449898272       0.834494223038559        1.92127173194968     
   1.58037041179333        7.18744580290800        4.06258859172970     
   6.98656720299597       0.708883758846980        3.68845956090884     
   5.45558573399400        5.01675343321378        1.76462513185660     
   5.36477853407967        3.10300587526531        3.96646981912692     
   2.98071984143498        4.60813701839948        3.54574014455147     
  0.860014493689199        5.48101838540887        2.03785843286539     
  0.605130909062766        2.93416947892981        3.54081444064449     
   6.96117889102785        5.47792387942187        4.13825734845903     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.440683508576     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.891297172944817      -0.284479778883157      -9.496862904692735E-002
  0.472335637441176       -1.53312990393135       0.977622172395046     
  0.568144006832158      -0.978616099012412       0.254507901857120     
 -0.308608476116238      -0.113627191323439       3.877434157512892E-002
 -0.314892046014010      -0.215108275120279       0.127633645480260     
  0.902352540032908      -0.288836792540211      -0.273594035100458     
  0.829226445225072      -0.329825209763032       0.140667578340705     
 -0.555644583347478       5.549592004162229E-002 -0.149528428144448     
   1.01227889774329       0.539770120936668      -1.991689566168635E-002
 -0.117068743784869       -1.78581307951200      -0.247538682249831     
  -1.61204420644802      -1.497683934386475E-002 -9.183807168564653E-002
  0.770200623604568      -4.014386827516385E-002  0.916874687758792     
  5.098865851822449E-002   1.38375262342867      -0.631824689241855     
   1.36638121676689       -1.33881752397847       0.864132110135429     
  0.323589463292529       0.235397625132139      -0.545675445621162     
  -1.48217254897532        1.70969600942604       -1.05394438964994     
   2.37814073532460      -0.235490171745011       0.986313577401841     
  0.137576617548221       0.128864604194129      -6.556232869736478E-002
 -0.790590345108271      -5.544495329194901E-002 -0.497495660829047     
 -0.162083080125659       0.926924815390857      -0.410018702385267     
  0.576408024472881      -0.171709432414526       0.608501763968878     
 -0.876280280977489      -0.472670611400200       0.339297630169700     
 -7.980380633365691E-002 -0.506678008862228       0.298780479080271     
  0.235901752614351       0.983656725225566      -0.663466838577593     
 -0.178753493128398        1.13974732217912       -1.64592404536364     
 -0.141281068726382       7.014952052571294E-002   1.60722700863873     
 -0.617615858505886       0.617313679224391       5.201892046949362E-002
 -0.145974300362676      -0.215977356410847      -5.220133675345046E-002
  0.897501841908566      -0.159478880015209       0.608169536133672     
  0.485715367873616      -0.248922871229101       0.484702726968036     
  -1.15834291961978       0.232655302860918      -0.664337330767878     
  -1.13663444060009       0.302106072691611      -0.660104663228494     
 -0.685471529773227      -0.245154053064459       0.159710014421031     
  -1.20588215005710       0.450447422336125      -0.572452870640775     
  0.384046797995893      -0.551396067509922      -0.502936090973483     
  0.532851898029928       0.402577003113660       0.566908685337104     
   1.26498037179401       0.528829307006585       0.352301874148709     
  -1.02076456362194      -0.134786304859569      -0.287389418946188     
 -0.219721622808858       0.117767783404506      -0.203394114373001     
  0.499245188914454       0.109002789534087      -5.267842356449656E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.61500620187334       -2.20861968347081        2.77241270274502     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.4881038740914        11.3891250592429        9.56358962624172     
**************************************************
     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
--------------------------------------------------
  3.339301480231165E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04145873385935       0.202209647060878      -0.156371740171401     
  3.522345049537393E-002   7.95501098542744      -8.980017789650377E-002
 -2.768715257584877E-002 -3.026236803137508E-002   7.96169339062755     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.16867660530659        7.29645796620562        5.79308509842889     
   7.16582096308728        7.61450166148638        5.70453079411309     
   3.30930589683050        3.29413835507352        5.88346323281970     
   2.92257599336405        6.79238723977343        1.80468037985893     
   7.23658020136920        3.54653180061285        5.66996210403616     
   6.71501869426071        7.04569249035114        1.84304100992851     
   2.75657179714729        2.93947901059990        1.87915401405389     
   6.84060225951860        2.97089488820082        1.74070525114851     
   4.92178525222365        1.08593950160930      -8.322031516398450E-002
   1.05107626534860        1.18056076008912        7.89071135635989     
   5.27166814060002        5.13527552321708        7.75407855552359     
  0.979765461674105        5.05684400054612        7.78862289552444     
   4.94632633416567        1.08076347833656        3.87052524645297     
  0.933592861094249        1.08131734950527        3.79658616485227     
   4.99404071106417        5.06176026840055        3.82295344229881     
   1.12292645456652        4.91175523527642        3.85517558918286     
   4.88408408365437       0.892258914526915        5.80916738830476     
   4.77360096157115        7.03188486915252       0.149205445621579     
   3.14401100827246        1.51184637423126        7.62629243589746     
  0.644694846839249        1.29387713923427        5.95181380040323     
   1.25150148318791        7.08664782340708        7.34200330984898     
   6.92184541885154       0.934664182656630       0.144586565567629     
   4.70856070553941        5.31624812543047        5.88506563872559     
   5.46879762558972        3.17944127166251        7.57301966034703     
   2.84779492208700        4.67246939405017       0.414118828045752     
   1.37029681787868        4.47674349251350        5.62144830175123     
  0.709618470104099        3.04039571718440       0.229408265380868     
   7.25357140883028        5.57315626719810        7.28419592081742     
   4.73020467340624        1.42093565195731        1.82215120244148     
   4.62267035603146        7.05391463603021        3.46790856183860     
   3.18676078564686        1.55412601410625        4.27769206147059     
   1.55523256056386       0.851780637348140        1.94288100033247     
   1.58429455190395        7.19863951672796        4.00479918135585     
   7.04630785166991       0.732385063049959        3.66905297370995     
   5.41923994391264        5.04052353173532        1.77701230719677     
   5.32877988234469        3.09188076241233        3.99584252231755     
   2.97044570867031        4.61926448540550        3.56096191376436     
  0.846435180568850        5.52393190479409        2.01930590142590     
  0.581356675200123        3.01009103206167        3.54018006698112     
   6.92624120193426        5.47760425570516        4.13075452446628     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.304925875105     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.809767741078680      -0.230365862565917      -0.376258088439746     
  0.420349275169916       -1.34958833953219       0.943425817095699     
  0.762799113251070      -0.961912956997953       0.296392616676428     
 -0.432794201419904      -1.719061255837458E-002  0.198060770860402     
 -0.516453087618395      -0.317276131349930       9.347181561238117E-002
  0.945967233036075      -0.171914378499060      -0.209436650762311     
  0.854379633561197      -0.357819782831739       0.196625362054955     
 -0.742993770301782       9.476989931003622E-002 -0.275375508572063     
   1.56872246301363       0.811005311015454      -6.738972071280047E-002
 -0.329412617111030       -1.80422715194839      -0.354256067077954     
  -1.39747442701494      -0.224811628902777       0.273760532241297     
   1.32417394036311       7.448851336985374E-002   1.13229515851588     
 -0.475208109995804        1.23550428094622      -0.570979035064201     
   1.46026279393729      -0.612450712333844       0.958851103790962     
  0.209448358049061       0.264236761517781      -0.267044855813417     
  -1.35863139777286        1.83001743465247       -1.19973244549427     
   2.33005036547588      -0.636365491067007        1.09659292960956     
 -7.588968129243624E-002  6.651798362807756E-002 -0.394653960254948     
  -1.14428678541250      -8.678317749786944E-002 -0.252888552169031     
 -4.730487990296775E-002  0.566611024514433      -0.171807350217566     
  0.693741130968136      -2.848055869692161E-002  0.355241748828018     
 -0.537742114336764      -0.449538379485049       0.211574748325460     
 -0.240895345209114      -2.360160849319212E-002  9.681093556829144E-002
  0.181556418830560       0.704596706613437      -0.410903283414385     
 -0.265734701196898        1.04218041349045       -1.55643862804100     
 -0.625924305942792       0.529051481373757        1.59608464519248     
 -0.535680191983886       0.621576414981864       0.127961210951397     
 -0.567571777400358      -0.117124840161782      -0.261096286485295     
  0.650896313581572      -5.910239441500077E-002  0.826071787242750     
  0.366543067062482       2.361986420621975E-002  0.392967209753438     
  -1.04591609547648      -0.247021789382362      -0.957128541473847     
 -0.896567303080727       0.344943588590378       -1.10988343411822     
 -0.482407443207256      -0.373954341477997       0.694487864273580     
  -1.66637628263260       0.343380102284580      -0.492073022176168     
  0.462091162994561      -0.748378135411481      -0.626214932580297     
  0.811898886038600       0.498083969743254       0.345136021684968     
   1.42909968138305       0.597302396074396       8.053509548307272E-002
 -0.938318637000647      -0.355749504998319      -3.026614864741153E-002
 -0.133991069904407      -0.700471191958234      -0.331643426601436     
  0.768243292252257       0.214481023658735       1.181496284802876E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.6539216286895       -2.78568895493502        1.24999168783193     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.5985151955389        12.4010420658799        8.63025871570752     
**************************************************
     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
--------------------------------------------------
  3.339301480231165E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14467487398043       0.309236620187034      -0.157666905398248     
  3.536817090415516E-002   8.01178084020559      -5.962589929476816E-002
 -2.714538506378902E-002 -2.967021006953229E-002   7.80590319846413     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.25586758605823        7.39371977879682        5.58136826382520     
   7.35066543662752        7.67203653241014        5.67353203061114     
   3.56055268795128        3.21867181762719        5.77026660222810     
   3.01924517599566        6.79069949020640        1.79409198987789     
   7.39427778222231        3.65936184867479        5.67928357975539     
   6.93580747217603        7.04306464810347        1.81713395584995     
   2.90133771502152        3.09690289142064        1.93604780091800     
   7.06822895917024        3.06869277969535        1.62301430696791     
   5.18371198856498        1.23457017981878      -5.718285924436501E-002
   1.03705860289351        1.05387602670369        7.70909835026183     
   5.00069658212800        5.27136011902516        7.54653844231081     
   1.02053671567220        5.14372257230894        7.67849811093059     
   5.20574417295560        1.40510019037085        3.76044657584721     
  0.966828638208774        1.16341738765214        3.77684057682700     
   5.14704343720276        5.34201332641751        3.73649143070951     
  0.876489637727096        5.26342383557784        3.83919030836182     
   5.31616772714342        1.15520287233785        5.69509955680896     
   4.65556034683853        7.17469564160983       4.830858520718410E-002
   3.37175414904857        1.57741120947374        7.30627858311047     
  0.601144101269575        1.24246362581368        5.85097267800302     
   1.58002596234916        7.28604047190810        7.37942242509033     
   7.07251664231894       0.846615540922250       0.188321022928082     
   4.60388510421157        5.60166973185117        5.63388318638724     
   5.42777858667186        3.36524620953243        7.16484664702467     
   3.02133974877516        4.81371280317461       0.132478457715429     
   1.15815564630477        4.94561696608263        5.74794256651013     
  0.731816562731605        2.94644939315192       0.103605907063297     
   7.25769365169456        5.86758026917219        7.30176847381978     
   4.77220089137657        1.88760845016500        1.72965171369863     
   4.79368946844869        7.50169570866827        3.32526063767950     
   3.03955205046459        1.56314807601396        4.02928300750402     
   1.39686686780659       0.810158286876460        1.87017765935410     
   1.25593374661526        7.17754124552551        4.20775939968720     
   7.29270501549742        1.08357740026997        3.24721035732704     
   5.39092170252220        4.94458864997383        1.75482751738979     
   5.46670539714877        3.38961722020685        4.09905910551606     
   3.02271028126069        5.02527543050384        3.34747043667654     
  0.924037364510515        5.45059100693089        1.73145575537677     
  0.736277465156704        3.19298367728817        3.49329852192818     
   7.09829703869999        5.84552578430028        3.91059438704700     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.416003073253     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.848913962680961        1.28134675976040       0.644516830980176     
  0.259026871127160      -0.687095567629451       9.208781216377494E-002
  -1.45448534744400       0.582419002431525      -0.602046167468451     
 -0.761127243698858        1.44511144579975      -0.751390799762157     
  8.897561700932417E-002 -0.300931223422048      -0.269496854389684     
  0.167192222714727       0.782568379264702       -1.39461668171446     
  -1.08266564242056       4.933574560565154E-002 -0.539847093112863     
 -5.135244173649422E-002  0.209372079855931       0.363529785665367     
  -1.00435966151797      -7.147912225151477E-002 -0.908123023339910     
  0.872717077474102      -0.195418290024620        1.07057254066940     
  0.521966095894127       9.076817107025136E-002  0.677761201653282     
  0.724214984840603       0.360277587727900      -0.632039433470688     
 -0.803878078639039      -7.706065049459017E-002 -0.693692366581699     
   1.43477482555905      -0.298397587394284      -7.369838643548172E-002
 -0.909323087080818      -0.199071493076082      -0.511429716662383     
   2.17654793373230      -0.786597831280931      -0.385699403657605     
  0.738737355170752      -0.966532152977912      -0.477929110959681     
  0.651539712476578      -7.569267786318952E-002  0.222605296157586     
 -0.974271026214416      -0.472417150415567       0.557018122795329     
 -0.344815092001376       0.797543144540265       -1.11319858075206     
 -0.127341951113078      -0.285398727754001      -0.310793746994897     
 -0.706045905823543       0.540949748298098       0.155290627111764     
   1.01748299380163      -0.758073390813170       4.359161091101828E-002
   1.41393736489629        1.02158239805324       0.529828963368762     
 -0.618944348504906      -0.111211355731860       3.691462814974915E-002
  1.015696478877620E-002 -0.744081108742863       0.231448977443011     
 -0.793756793984645       0.450880263042842       0.533382052345759     
 -7.266817062995037E-002 -0.655364101766285       1.155290235862357E-003
   2.03890552295038      -0.774314262641456        1.04373869046788     
  0.741160223903142      -0.298917523892294       0.218689279587002     
  -1.31969620170967       1.775342247951086E-002  0.403498777861944     
  0.215681717085413       0.598497532673265       2.537831031789726E-002
 -0.158713843617422       1.897889108353600E-002 -0.718803851908725     
 -0.416349872720662       0.288360744624632       0.286429988606291     
  0.518507135131225       0.726726289718612      -0.320454373633639     
  0.399502434943736       -1.14203340198258      -2.829180529664259E-002
  0.457256219787316      -4.350990568047296E-002  0.912159649652185     
  -1.03684591165015       0.219351433043822        1.10299115081427     
 -0.761691603480616      -0.122392913004251       0.160475427982896     
 -0.224678948585155      -0.419305796246449       0.442554082703825     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.5565418433793       0.714491092222722        4.84359216405906     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.07928903846181       0.727068193895557        8.86917898079954     
**************************************************
     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
--------------------------------------------------
  3.339301480231165E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14968654309093       0.313831218428232      -0.158774310113205     
  3.538973351114502E-002   8.02072226573613      -5.451758020295610E-002
 -2.710808727204334E-002 -2.962944316518909E-002   7.79517787807494     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.25589331723389        7.40640709363315        5.57043590875330     
   7.36590278871757        7.66166465470381        5.67522040012412     
   3.56632566269914        3.22070563357034        5.76401702659943     
   3.01815012083355        6.80939763072242        1.79664635460568     
   7.40661583026950        3.66440646085631        5.67931850121148     
   6.95085138832556        7.05315573655492        1.81166373586708     
   2.90258262053757        3.11071884626024        1.93474561678902     
   7.08468547784572        3.07495985721180        1.61473636166444     
   5.20296251618893        1.26282826716825      -7.347528369564196E-002
   1.03224022558773        1.05171779525374        7.71305698268980     
   4.98421023180924        5.27841660414994        7.54588768568842     
   1.03063466520686        5.17505731907196        7.65675642092328     
   5.22669111325921        1.39439577674612        3.74767673908345     
  0.962942763911803        1.17218868512762        3.76018151235583     
   5.15032044642533        5.38623597638702        3.73698785758714     
  0.892709615976983        5.26918186118427        3.84969096337029     
   5.29607761200277        1.15627677949082        5.66326287241104     
   4.68475865894124        7.18454895270206       3.970331984283326E-002
   3.36917818519854        1.61664095742327        7.29911465905022     
  0.586147327591969        1.24761842271717        5.82568489667207     
   1.58629806449140        7.26667913406122        7.36941524688591     
   7.06306437193726       0.851572793661242       0.192012064390294     
   4.63361298468010        5.59055407568534        5.64015720666461     
   5.42335343394407        3.40743483271862        7.15448560507043     
   3.00967574908260        4.76926804335393       0.138332824504557     
   1.12858970236822        4.96341069329507        5.72195578442978     
  0.746669166230270        2.95378599274761       6.035949797303680E-002
   7.25906647066903        5.86831726697071        7.30468133877234     
   4.82892850890305        1.90168098719803        1.74081136079016     
   4.84647981965280        7.51492526573163        3.25241482863977     
   3.11378103290622        1.54377657562020        4.09820732267881     
   1.44248765399064       0.770561291249064        1.91076054854377     
   1.20125147366072        7.20835357666993        4.21839413820504     
   7.31188473928310        1.08844326061504        3.23939899148611     
   5.44015882956711        4.99531667814564        1.77191970793288     
   5.48870111431986        3.37318787781265        4.08810781784628     
   2.99734741466749        5.03580796922640        3.35520072348340     
  0.954223591639491        5.44793836364264        1.77187721560479     
  0.739388109838540        3.22895685369782        3.53064229247854     
   7.09191711508096        5.87613588272565        3.89278409722054     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.429218782687     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.660419723630702        1.27375529710333       0.648256265674321     
  0.122420973641373      -0.504079350274884      -5.056293102451880E-002
  -1.38236954848548       0.668949475471521      -0.865405483286486     
 -0.500737575382468        1.31617313460916      -0.807309697901565     
 -0.128374565712389      -0.320971685885329      -0.476546739305342     
  0.124419498786843       0.742519611563368       -1.33868307116326     
 -0.687620952156520      -0.150553783462580      -0.441372941670937     
 -0.297139694451550       0.421817848264356       0.561657504709839     
  -1.33044527035696      -0.134369713052215      -0.745821703608181     
  0.952870189640008      -0.332925999674192       0.565410445961533     
  0.763018244694072       0.230123765583029       0.733944855706271     
  0.534942476853350       0.161075826256266      -0.110503802047309     
 -0.767765472771202       0.245510129630981      -0.800765722798435     
   1.35115953157036      -0.423517651340483       0.538561171803975     
 -0.659510438742665      -0.664199128744422      -0.473483547280529     
   1.77933152319329      -0.585795609714230      -0.651387159167381     
  0.988876168078566       -1.12703495968080      -1.630741073940621E-002
  0.286810759554785      -0.100731806173683       0.226637021485958     
 -0.816954133104546      -0.807547129846377       0.875791870667356     
 -0.252294550335182       0.653587297611924      -0.649597502803323     
 -0.161823008613069       7.816444466708627E-002 -0.220538357897700     
 -0.294995247100873       0.669801463247572       4.401802586066623E-002
  0.661807488219153      -0.308966666180984      -0.129005249929097     
   1.54984459335915       0.655930061883072       0.643054007281375     
 -0.561363022482349       0.224297152902335       3.077475772071199E-002
  0.153995459641672      -0.590221172774948       0.479764821364451     
 -0.814184202320284       0.255128418973492       0.900726118116387     
  0.281703009669279      -0.606555030681168       1.168937084209562E-002
   1.56007814876222      -0.534165175812156       0.762104989732894     
  0.471474622911729      -0.186580565180124       0.506774461351001     
  -1.70795027974251      -3.918687013287450E-002 -0.109870191282325     
  6.481023238018220E-002  0.942952508682762      -0.487100670950833     
  0.271872787560569      -0.343276961775831      -0.642562102386896     
 -0.523373560979264       0.439684460342669       0.119047793164219     
  0.225504424753272       0.433534069860903      -0.536252217901837     
  0.362945981002027      -0.959858886034983      -9.443084779268587E-002
  0.762566839264824       6.445147250916630E-002  0.932664225608706     
  -1.13031638452466       0.187625191481305       0.518117057139664     
 -0.625233796146398      -0.401024254233754      -0.105976267477231     
  1.839796138363822E-002 -0.543344060517903       0.641012107948767     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.4453668645287       0.338701386779064        6.19730454941729     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.19443895664540      -0.574413288469785        9.80538737600594     
**************************************************
     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
--------------------------------------------------
  3.373557378627987E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15478376510082       0.319070012756602      -0.159381513295246     
  3.541319726818864E-002   8.03054617256572      -4.883950398307121E-002
 -2.706979524816084E-002 -2.958758955398565E-002   7.78416665716265     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.25404385587693        7.42311590072692        5.56195250082346     
   7.38073031855311        7.65288423608716        5.67724292520481     
   3.56993153647423        3.22446929415138        5.75723408604771     
   3.01683547041215        6.83014535528642        1.79884984992046     
   7.41941137509666        3.66872593389972        5.67875991567138     
   6.96565992508636        7.06631640908847        1.80456251521259     
   2.90192896936071        3.12553648001603        1.93270096522918     
   7.10004367199957        3.08269910317250        1.60847916888440     
   5.21888586883842        1.29011539594531      -9.394539398850986E-002
   1.03302106318606        1.04905594575585        7.71968940228168     
   4.97293054223895        5.28809066081875        7.55192767781691     
   1.04237779318463        5.20832550363687        7.63578379074283     
   5.24750655058488        1.38349168667489        3.73047472314496     
  0.965593120479880        1.17890741030595        3.74937486646284     
   5.15104475062654        5.42534574361310        3.73668630239677     
  0.916541691944562        5.27469779977326        3.85782017446339     
   5.29171483433434        1.14145053847115        5.63659662954291     
   4.71695351751398        7.19204745288547       3.494970600080090E-002
   3.35092904236086        1.64458468580725        7.30681294321841     
  0.566871300864400        1.26343141499119        5.79242592307417     
   1.58694186576981        7.24244413291127        7.35267695571343     
   7.04963670522723       0.869258131096219       0.194685924065356     
   4.67369205684715        5.57949925821026        5.64059081381477     
   5.44181779921562        3.46275574308277        7.15463588520740     
   2.99316011637431        4.73038106806810       0.142414900909769     
   1.10030202654743        4.97584505183715        5.70296462884412     
  0.748833418755655        2.97305692268623       3.244889471813767E-002
   7.26207489693307        5.85952010094899        7.30931071266345     
   4.90727437174304        1.90893027121505        1.76335971887329     
   4.90425631537211        7.51880372473970        3.18694750307980     
   3.16966730298238        1.52722373531442        4.16077183926166     
   1.48868427587573       0.744171336343431        1.93905678821322     
   1.14752603495850        7.23685339428215        4.22194416580145     
   7.30782200742353        1.10256182663624        3.23425148604830     
   5.49381665034461        5.05477841317567        1.78495837205925     
   5.51729072353886        3.35193962966769        4.07299697085810     
   2.98669603633823        5.04860163408104        3.37895567807560     
  0.972015995616482        5.44641137745689        1.82152324024372     
  0.733819374223988        3.25627201728554        3.56373388366150     
   7.08774002445912        5.90016075172398        3.88783608490511     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.401858532736     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.407408189235578        1.17542808702911       0.689217773836952     
 -4.602101313855331E-002 -0.320262990782250      -0.175468903591328     
  -1.13478760019662       0.705868718385056      -0.908063406984862     
 -0.224979946712709        1.19285532233178      -0.816254817294846     
 -0.340135723002370      -0.311624476887956      -0.657938414385906     
  0.136607044240175       0.794672436877071       -1.18567804063707     
 -0.297955685199158      -0.390675378042820      -0.387650221780052     
 -0.495204216634271       0.583864940076719       0.758025270452625     
  -1.54571649011832      -0.179630935830665      -0.470313288581208     
  0.924561875251145      -0.238981304703634       3.847319763216578E-002
  0.993618486810196       0.388004703902786       0.668447572760872     
  0.225304467731916      -0.204934752521281       0.342392128162029     
 -0.614404886857329       0.477043770506493      -0.844936004522135     
  0.951370239832058      -0.469045147580014        1.06821698767538     
 -0.324077433182349      -0.982805847444460      -0.430641620422559     
   1.24111215029942      -0.448239170208010      -0.845991881293412     
   1.04305760011272       -1.13889299491816       0.504592329648933     
 -9.503133678582321E-002 -9.797910582483832E-002  0.230201196581713     
 -0.574557760500378      -0.911028460655884       0.965917916264347     
 -7.370650844546697E-002  0.436886633349920      -0.185593741339021     
 -0.159452648814694       0.432183441850206      -9.991997267244034E-002
  0.204611692321005       0.655692898622360      -8.970655983524395E-002
  0.263627030194004       7.998546620815845E-002 -0.202919314647927     
   1.34753098529015       0.111531535173949       0.634090837428589     
 -0.414254489882085       0.534772397879271       2.404556396068025E-002
  0.366996928380006      -0.424494191565714       0.498007141000237     
 -0.702010257401817      -5.301607407476668E-002   1.14631641769801     
  0.642046072117847      -0.450833844849060       1.085968108552592E-002
  0.809271295578114      -0.258727236394883       0.280117828321748     
  4.850222017290902E-002 -2.467588877435910E-002  0.741374777707215     
  -1.84967524610311      -0.143452723364900      -0.535098963671575     
 -5.312012607841277E-002   1.17357890616204      -0.824794676799324     
  0.723940431680904      -0.574173948663621      -0.586888553910591     
 -0.400538881233776       0.472673994470158      -3.476169246387674E-002
 -0.147185951831736       9.447347187675523E-002 -0.631782197840492     
  0.188677406728080      -0.757383641547617      -8.075872492598793E-002
  0.980724723086739       0.131086197787094       0.859997116287716     
  -1.07103616764771       0.202296810813552       0.110032171439243     
 -0.356501015614218      -0.636823488605025      -0.326127374701754     
  0.230106554192204      -0.625059815664472       0.735302827159275     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.4233163586413      -0.808780212837795        6.92645765042587     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.19246028969148       -1.07414695002192        11.1329789183210     
**************************************************
     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
--------------------------------------------------
  3.373557378627987E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16074890409641       0.324162492686429      -0.159314157324871     
  3.542583641972908E-002   8.03920904598908      -4.150603070686980E-002
 -2.703139775864558E-002 -2.954562066766067E-002   7.77312510864451     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.25020668694043        7.44115341453129        5.55621484510094     
   7.39611785739151        7.64219170049647        5.67959852361383     
   3.57104355222848        3.22869750993541        5.75047839159901     
   3.01535663397575        6.85150529018217        1.80115907078449     
   7.43195077491485        3.67197381439474        5.67777849724831     
   6.98125020726425        7.07976293289786        1.79637194667420     
   2.90003295371669        3.13979524896156        1.93117114872050     
   7.11633103084313        3.09105370436284        1.60506281791970     
   5.19982260295936        1.28711582276476        7.65570680046403     
   1.03946822565520        1.04540974028160        7.72518547930628     
   4.96831399941673        5.29956272454213        7.56325715516494     
   1.05438650051867        5.23971062102406        7.61683264743674     
   5.26586650029740        1.37351816882671        3.70949888940426     
  0.971044083274432        1.18585843014764        3.74631452375618     
   5.14950960877778        5.45553889687735        3.73531789335340     
  0.942502016921064        5.27777636108561        3.86394151784596     
   5.30031903907398        1.11205841699170        5.61806282625146     
   4.74460045352194        7.20036480981572       3.803278024911608E-002
   3.32511776914971        1.65768877118670        7.33117610317903     
  0.546979672245673        1.29036501625918        5.75554733563321     
   1.58329455490094        7.21912392689313        7.33369125471011     
   7.04156623253933       0.897622200772582       0.195577977380078     
   4.72083138642234        5.56923180959472        5.63671766951755     
   5.48135950291541        3.51574271934811        7.16608959848292     
   2.97534341255873        4.70018712535243       0.146894351070710     
   1.07728525723723        4.98117870794511        5.69143297436754     
  0.737290624152876        2.99334019731013       2.507613611521246E-002
   7.27261680922011        5.84558419498335        7.31459217466707     
   4.99497764606861        1.91429698088087        1.79047292997033     
   4.96208120160741        7.51296094853710        3.13852163369007     
   3.20686993956924        1.51282325466522        4.21253035795921     
   1.53472619158788       0.733228857734854        1.95015708660335     
   1.10434785772670        7.25928301867846        4.21772128352470     
   7.28130161152797        1.12183688301305        3.22936472769927     
   5.54405573387775        5.11271587525999        1.79460143722072     
   5.54543715218714        3.32927174471721        4.05680796713102     
   2.99537100341467        5.06111747549251        3.41763980240735     
  0.978072235292769        5.44705991389059        1.86694949492035     
  0.721910100606106        3.27156271367292        3.59057898489568     
   7.08510510073992        5.91345852381386        3.89762385217498     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.318133767134     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.177640222319676       0.936046277593147       0.767583186817153     
 -0.175079906802818      -0.162169591077684      -0.244584318115428     
 -0.825872816560325       0.763862426727039      -0.709362874536921     
 -5.433881228753162E-002   1.04823105928309      -0.786651147930069     
 -0.453334382512219      -0.217910657238854      -0.749894362529729     
  0.249156403898906       0.871783809597239      -0.984695483557046     
 -8.937423092719522E-002 -0.545621886996227      -0.385014588796059     
 -0.534492303280770       0.731550022817216       0.854556228152412     
  -1.47337782564598      -0.287391673954654      -9.390727446932948E-002
  0.793771545105349      -1.683802382317627E-002 -0.336620406196806     
   1.16991925850326       0.507059428295526       0.523966585971063     
 -9.810273110736442E-002 -0.691063645674137       0.654497717185143     
 -0.411795564762100       0.572373773369082      -0.686089644140518     
  0.518543737423359      -0.457941375215070        1.39251694338616     
  3.618269476360361E-002  -1.16071892069587      -0.377586828871615     
  0.684088893238084      -0.364188675706229      -0.970278957516884     
  0.950531353753501       -1.00590938833796       0.725805895442631     
 -0.397175646895819      -3.341650226611850E-002  0.207868651544804     
 -0.289072996608591      -0.777600486834883       0.786574243250525     
  0.154698340355022       0.140760061580957       0.165623271099463     
 -8.012102168387263E-002  0.720783525745373      -1.533762384748586E-002
  0.537097526914191       0.535471420848909      -0.238625926094747     
 -0.116056753210777       0.356409674899889      -0.138683418923162     
  0.893751307504446      -0.509208451359517       0.536270347049928     
 -0.189610402369794       0.764630500363010       7.733782611656095E-003
  0.598669961182815      -0.295156140019130       0.519952818613402     
 -0.506247925273923      -0.286671295791653        1.26503870015490     
  0.883539981887649      -0.208945983758107      -4.514474959071071E-003
 -7.315369546585815E-002 -7.703864327805063E-002 -0.202872249810791     
 -0.448953792338864       0.344343645524687       0.944040237141273     
  -1.36717047200184      -0.214565774223059      -0.928927947907842     
 -0.145675269363777        1.29801995522123      -0.899333483676739     
   1.09338395902627      -0.599605997031921      -0.534348512274996     
 -0.603974043592019       0.372929825241001      -7.698236514827485E-002
 -0.521171481617050      -0.243015202040877      -0.657812087369233     
 -9.007371035353105E-002 -0.733501869934283      -1.349315667619898E-002
   1.07793373577078       0.165516813282802       0.670726363625777     
 -0.855292345280689       0.234322517119553      -0.172588361181679     
 -1.954272353385924E-002 -0.824893104721667      -0.516959133589614     
  0.345958151728830      -0.644665603442494       0.689175139474906     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.6403312285139       -2.39194207222896        9.29601146301897     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.17026924771385       -1.04177545386875        13.7158717571969     
**************************************************
     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
--------------------------------------------------
  3.373557378627987E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18083641723911       0.329421628525820      -0.152557126160954     
  3.545268279139382E-002   8.06508346449797      -1.645149539601904E-002
 -2.693123607049773E-002 -2.943614282009177E-002   7.74432270116289     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.22919326814623        7.49854839350373        5.54883066226609     
   7.43994353590483        7.59979313522278        5.69577949489333     
   3.56519339366499        3.23931079786631        5.72812992050361     
   3.01024768381660        6.91814455941564        1.80861882142935     
   7.46665805288924        3.67376004923816        5.67704953886416     
   7.03521241597017        7.12217707908726        1.77142089365590     
   2.88914383635144        3.17181605021893        1.93085098784642     
   7.16533011670248        3.11639566978626        1.61206132384377     
   5.19423914377716        1.35559611135908        7.56240409830982     
   1.10908409332793        1.07133436032557      -9.787850101937204E-003
   5.00113091865959        5.34288327279491        7.60892864792586     
   1.08380619306000        5.31010762351703        7.58062379091053     
   5.31264226321136        1.34994919992826        3.64324848099164     
  0.996812510949538        1.19251951904673        3.77588013537409     
   5.15375150958640        5.49835838798833        3.73088515501337     
   1.01711155007342        5.27710228603792        3.86197513725672     
   5.39267954094795       0.945349905944119        5.61459969601123     
   4.78296325610056        7.24356480170783       7.761966338208791E-002
   3.23357662896426        1.63294138831354        7.46684778350191     
  0.513989591571060        1.35954014000697        5.67087352824562     
   1.55446125716909        7.22160369358775        7.30109330767517     
   7.09606576305492        1.02109301793206       0.179362272697532     
   4.85511467520708        5.57556105967790        5.62745709099524     
   5.64775719704794        3.59527726413231        7.24585297843698     
   2.94341806866319        4.69485644232643       0.172718774063380     
   1.07933041413141        4.97190929284236        5.71390133164469     
  0.665091589792859        3.01743641250156       0.114390809227664     
   7.35487661105598        5.79428934945674        7.34128440532738     
   5.20559097194917        1.92447684890054        1.83489528436583     
   5.07743196008345        7.46415475670473        3.09119530625161     
   3.24013817270948        1.45309914164145        4.26083383705626     
   1.64795316967768       0.815846614051593        1.91819691809859     
   1.08426345881405        7.29379399720521        4.17901248799927     
   7.14024775384936        1.20456458799884        3.22879990818820     
   5.62122649773849        5.23425596815956        1.78491836680111     
   5.59490637167802        3.26914932304613        4.03181497936086     
   3.12680869298847        5.10947045692241        3.58370450715289     
  0.939888477986747        5.48083718357383        1.94846942116941     
  0.695922010414589        3.21765575955427        3.60771384798434     
   7.11756901617988        5.90070520017155        3.99070845467530     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.128236102530     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.589917106970369       1.515460125989144E-002  0.862453334867982     
 -0.448572692599047       0.213558001730531      -0.268653734481182     
 -0.152857529217284       0.887180593778410      -7.903628550408068E-002
  0.392880390661907       0.851396930852395      -0.516411715839475     
 -0.661364681681929       0.139983568719478      -0.712472325137451     
  0.148960018569718        1.05256169225582      -0.342590635062905     
  1.253644341389296E-003 -0.819188966958069      -0.445157622954040     
 -0.387407311218128        1.22043052449819       0.820755632929529     
 -9.487833259160945E-002 -0.733596078102284        1.03286163007709     
  6.474088565655942E-002  0.777252287474830      -0.802661687840660     
   1.29415480395962       0.347145909941854      -0.217962796648573     
 -0.490656653656892       -1.76175493868127        1.22551575685940     
  0.185204378710749       0.411419849077634       0.349669759041981     
 -0.193632255976104      -0.196531074805352       0.738761993957831     
  0.965272380624852       -1.18106288166156       2.159812936681900E-002
 -0.279551121623728      -0.430631976683773      -0.198551327557400     
 -1.402207275989714E-002 -0.108523562328231       5.974261236616848E-002
 -0.715113345132078      -0.136240607983372       0.191342616705588     
  0.454477963382390       0.210356201934014      -0.542194746516352     
  0.731355603422377      -0.609647451576583       0.904742187145335     
  0.165287121520748        1.22511542085085       0.167290954194587     
  0.395324556039259      -0.254579379167615      -0.383236642327868     
 -0.736188501786498       0.393256873264964       0.514431624792662     
 -0.695419027998859       -1.13223708800887       2.621553876390513E-002
  0.393780710998684       0.825921044306363      -3.898407029127364E-002
   1.04688897753661      -0.224832076469225      -0.123163940121988     
  0.501639830115875      -0.722307941832184       0.711814011252669     
  0.724936451354757       0.545149395740951      -6.630664992119760E-002
  -2.39016846882281      -0.133446967121575       -1.04218160382775     
  -1.32977986304259        1.36960468768533       0.990211316207474     
  0.122399088517135       0.170124157431303       -1.05120512980358     
 -0.430498824281363       0.902006121457230      -0.133660686926187     
   1.22606490864002      -0.345139778360952      -0.402426623975215     
 -0.122668353974354      -0.664353155374760       0.331095744102036     
 -0.929895457798392      -0.824441014358680      -0.325543185239023     
 -0.826384567672257      -0.636629481903397       0.438927736309572     
  0.439417985036791       5.978798467417994E-002 -0.364916717084096     
  0.222515955747731       0.183848869490396      -0.583393103135290     
  0.854779613767256      -0.331021912669019      -0.653251111769468     
 -5.162547831219034E-002 -0.547958131609781      -0.110679633385094     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.3746685141953       -6.96303481837533        11.3058593831984     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.81813762920879       -3.05983564266137        15.9478129134306     
**************************************************
     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
--------------------------------------------------
  3.373557378627987E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18668615982353       0.331575374740031      -0.147840659003198     
  3.544664977624270E-002   8.07201209132510      -5.922008654931851E-003
 -2.690706581994459E-002 -2.940972446537850E-002   7.73737232504187     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.22008161323105        7.51623542360191        5.55367557952724     
   7.45369621181699        7.58618628066741        5.70491903423935     
   3.56155258950304        3.24546877613507        5.72340648073701     
   3.00711347604040        6.94027078373378        1.81239171555885     
   7.47542551859238        3.67533674541257        5.67767444136596     
   7.05317838810919        7.13912583326365        1.76816441297670     
   2.88372804938763        3.18012669465896        1.93255243693925     
   7.17970849691611        3.12848534497331        1.62133216874628     
   5.18652335250850        1.37330282450888        7.54347220923045     
   1.12696460347455        1.07664285182662      -4.175237977056556E-003
   5.02461020529538        5.36152481364182        7.62653473329007     
   1.09098807668763        5.31843122295353        7.58374925738280     
   5.32391610132034        1.34544864408430        3.62646047778102     
   1.00445733030526        1.19062367575988        3.79403421904415     
   5.16083256963766        5.49847835033712        3.73475863571725     
   1.03987279715566        5.26917470063726        3.86003560326975     
   5.42719004715866       0.883572422700034        5.62057624183072     
   4.77532366529943        7.26176451610351       0.100114537943073     
   3.21939852356221        1.61717939857343        7.51371794315649     
  0.520554891687842        1.36667836440513        5.66308913629903     
   1.54241772006375        7.25317782580802        7.30017655685565     
   7.12664922584394        1.06594852799597       0.167561673802766     
   4.88374034280560        5.59243828865730        5.63379259743671     
   5.68806727368900        3.57950524058404        7.28510431226299     
   2.94527822967929        4.71986728302079       0.186576007640223     
   1.10527351725796        4.96603880460318        5.72955223092639     
  0.653578031252849        3.00449748813097       0.175295269047021     
   7.39126509218095        5.78928110366096        7.35841849118009     
   5.22175560181216        1.92702033557156        1.82146047539403     
   5.07889152243112        7.45452314759839        3.11070288398915     
   3.23748733233781        1.43807817655665        4.24420683340274     
   1.67047554801973       0.873709544198529        1.90558265834646     
   1.11706178487221        7.29224386292861        4.16142790686455     
   7.10908666422434        1.22401417037418        3.24211633291091     
   5.61375163644747        5.24705203156790        1.78098418970833     
   5.59025147393412        3.26062422184065        4.04396510402906     
   3.19073660000444        5.12994172958990        3.64156871611049     
  0.924198778871212        5.50038368133065        1.95470361674609     
  0.708833545435664        3.18134239245788        3.59333209424113     
   7.13444231549788        5.88173876461819        4.03424377664409     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.212981271223     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.860359468571422      -0.218196311660918       0.780001904952679     
 -0.453521876237067       0.347964134500840      -0.283162180439162     
 -2.616964438151566E-002  0.910605277326617      -5.579360932657932E-002
  0.503807012662961       0.909109872307678      -0.371210613237448     
 -0.706682070163718       0.154020541230024      -0.577472657759390     
 -0.146572636374104        1.05763297131638      -0.100052227835483     
  7.084270109585705E-002 -0.925666901842515      -0.435487262423608     
 -0.570450561758798        1.18550288853531       0.879066852130308     
  0.391148819733812      -0.827978345346049        1.22748268233107     
 -0.222519238865507       0.985772961664496      -0.758577150187815     
   1.16821640571875       5.472041158304261E-002 -0.524904770390886     
 -0.264161040436749       -1.70498716640759        1.26583242997120     
 -0.199954559134011       0.316569948315178       0.589845796711837     
 -0.145253974019889      -0.193807708462027       0.292089470222493     
   1.15046753124812       -1.05852866090619       0.236413846793555     
 -0.344768935667578      -0.396954942682151       6.112249834723060E-002
 -0.369809443535901       0.207283736393321      -0.123665360674207     
 -0.601941192900252      -0.245146028355214       0.213585041117193     
  0.544992129013043       0.469135490305060      -0.971026770981450     
  0.755686585690509      -0.618087567151313        1.01823770435675     
  0.167364981815661        1.01235208916588       0.248238152518145     
  0.184447909355974      -0.576308664399502      -0.296606755845136     
 -0.711396469348577       0.245496793882216       0.769231836162062     
 -0.976194212847710      -0.745492847724994      -0.264543002636269     
  0.450163642229088       0.708874703108235      -4.819322313586855E-002
   1.03792145329724      -0.312123475970292      -0.179798504495471     
  0.867451009224190      -0.656488465994083       0.203072216578186     
  0.361094932557209       0.609412531481052      -9.878884343827922E-002
  -2.50794697093966      -0.206859926891891      -0.861457898862645     
  -1.17236419543890        1.43854068690695       0.772388644434814     
  0.271438127227461       0.381893167820544      -0.754530218819381     
 -0.498745770897469       0.522183009668278       0.164593505397113     
   1.01777576162840      -0.108760233570170      -0.344677160285497     
  0.536114451594814      -0.938489363658815       0.264177494404633     
 -0.728917008632014      -0.713508901236104      -0.142151010377865     
 -0.866066373141214      -0.554196360588748       0.530093898688632     
 -8.346465555866735E-002 -4.646911277722808E-002 -0.685214768303673     
  0.472035593437177       0.113960020745357      -0.685122114012234     
  0.947624028232576      -6.396883908933343E-002 -0.488348402992399     
 -0.168768057542565      -0.510066308729545      -0.434355979230119     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.6272230882385       -12.2036154150613        9.93866309052672     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.55256762535739       -4.48935174885439        14.3541115676592     
**************************************************
     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
--------------------------------------------------
  3.373557378627987E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83390116626838       5.998333988117752E-002  0.125907757315757     
  3.494535499746346E-002   7.99366241748593       3.956852935635078E-002
 -2.801404508605011E-002 -3.061966520866752E-002   8.05569431518753     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.38103432842295        7.33538076054653        6.00121475639112     
   7.38616672654750        7.39880535688448        6.15129634856067     
   3.34565371549122        3.11904968562121        5.93660734594048     
   3.15513171241504        6.84875522896908        1.97413111691379     
   7.25680849258116        3.39328308908221        6.07778514542251     
   7.09608734945028        6.97441869204083        2.10697093925387     
   3.15506395820892        3.16101650151381        2.11686106203583     
   7.17097066933850        3.02464541894079        1.96602235250769     
   5.23998663358647        1.03126806474998        8.05449401404292     
   1.32197986244695        1.16677864996991        7.98947313530431     
   5.30122028210441        5.15259419615330       0.165382064284782     
   1.37420045954725        5.07899218823720        8.05205415218634     
   5.37984330922286        1.10861385538249        3.99611427988529     
   1.26315981435260        1.07970578767328        3.92108864394305     
   5.35496841317118        5.13629568668703        4.16975476739565     
   1.33627163017632        5.17068460330962        4.12621045654551     
   5.52887225426416       0.694101941485633        6.16046586877193     
   5.12310979936957        7.26149043664426       0.452814713785749     
   3.41747247625332        1.32635064794493        7.60986609357794     
  0.961610124477446        1.31121884425999        5.77957850057991     
   1.66384314224861        6.91991423063908        7.78380243668173     
   7.08098665112857       0.761300649086222       0.365210436821948     
   4.91429151032238        5.36747423358847        5.99885822966575     
   5.78598272807336        2.93923905840136        7.80689818387998     
   3.26623261430297        4.99767890035871       0.479246941842727     
   1.66217726691219        4.68094324811441        6.12914185429744     
   1.30152036447751        3.26813839860139       0.500435351813584     
   7.42139863720465        5.36662303316141        7.73765563810318     
   4.79935294974037        1.54200169217033        1.85857362359908     
   5.15294226128494        7.09921547367379        3.73811505124490     
   3.42690489414669        1.18114352079849        4.51014844684554     
   1.63350175948176       0.937439727324232        1.94700213213630     
   1.53158383070208        6.99354485753392        4.27438886213004     
   7.12686146375314       0.899953439684770        3.65413908109874     
   5.69080162113242        4.94555167079336        2.26937094402152     
   5.51913987170663        3.16578201477180        4.39432275745496     
   3.22229522053516        4.81491647219615        3.81729257620354     
   1.04016272708952        5.46675439143266        1.98571013304112     
   1.03195418132418        3.02909795485845        3.59226211386158     
   7.29105054479909        5.62000099395070        4.57066643874832     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.775214050715     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.469719221948135      -0.792620040326110       0.175573920851913     
  0.334645471219882       -1.38691834394194       0.438021926326454     
   1.10437183380647       7.414003266005616E-002  0.264592884468053     
  0.231043831470470        1.51457619308544       0.648474890583147     
  0.173008228981543       0.110620599777234      -0.221565655702572     
 -0.221681361127134       0.885763176132761       8.150447902653624E-002
 -0.368093210826655      -0.967133160820048      -0.336055221694432     
 -0.252361775535129      -0.505727641674762       0.426132210226540     
  5.055108094400905E-002   1.21291017984620       0.715570856973773     
  0.246964955951255      -0.480313976809963       0.281753710390210     
  0.186352481386836      -0.133408186285158       -1.14181200287642     
  6.326563483448383E-002  0.288151115310488       1.246684726899086E-002
  -2.51573238645827      -0.175126628784706       0.324080525035865     
  0.882285017570864       1.032550622996253E-002  -1.21339025369098     
 -0.707521591076708       0.649396165734033      -0.294056957040919     
 -0.448103892053432       -1.47065015678392      -0.608122008002891     
 -0.253322332738892       0.381200113461552      -0.134238262279803     
 -0.835832999803929       -1.07837368021360      -6.553176399990544E-003
 -0.712378448298058       0.141280361840599      -0.521013874270860     
  1.980749296648865E-002  0.447773330023927        1.56477260328187     
  0.151032491471136       0.814841278117110      -0.301644962428473     
   1.25748314367110       0.425509898963881       0.113472694149465     
 -1.448433446905393E-002 -0.284338195280749       0.727399997576963     
 -0.668239446898810       0.531986120279540       1.751935219832307E-002
  0.375132959653044      -0.568520543248983       8.594363763069640E-004
 -0.227219272206399      -0.308389440146410       0.881467098979903     
 -0.619820003974499      -0.402648910400108      -0.923544816412427     
 -0.976623455663754      -0.236522533595481       0.301782216828348     
   1.01209202871319      -5.433442508303264E-002  0.445545008211040     
 -0.669634621474087       0.532597142024239      -7.116986793244563E-002
  0.277473834059172       0.839943534865513      -0.782209975863997     
  0.184714579398341      -0.540904450237625       0.842817324595318     
  0.934908886956337        2.24837601711272       0.255990841801021     
  0.255580808373743      -7.692358529197822E-002 -0.414215060923355     
 -6.386272558766910E-002 -0.488587051811452      -0.840283604933934     
  9.468081473504879E-002 -0.740002538379445       9.213907644861817E-002
  9.932036399959326E-002  0.209508560571400      -0.247615850360564     
  0.533733791207421      -0.347025335122172       -1.04324000892189     
  0.218742565097424       0.963605865963457       0.591472141924328     
  0.318468286278342       -1.25724161516067      -9.179094768520547E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   33.9818934001051       0.628743385053394       -12.9399386160192     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.23744669369780      -0.536667739587987       -3.92416505441832     
**************************************************
     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
--------------------------------------------------
  3.399955304700595E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83020825793594       6.446967993177938E-002  0.134366290916424     
  3.492919992713361E-002   7.98541102703339       3.377277045754979E-002
 -2.802958932692353E-002 -3.063665523812981E-002   8.06016420350496     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.38645017454135        7.33531646480594        5.99730399231371     
   7.37210489080930        7.40305462073607        6.16378452926574     
   3.35820934669581        3.10823287358838        5.93562759807619     
   3.15346251451166        6.85651478106742        1.97540605524426     
   7.25699549393475        3.38400715589783        6.07976920756337     
   7.09156678156860        6.97352631615222        2.12196740810865     
   3.16643937680867        3.15634992113372        2.13229133141631     
   7.18042862917721        3.03538352956498        1.97531515413549     
   5.22683693620058        1.04144313363276        8.05024167411905     
   1.31150197639115        1.16383112924094        7.99575188611233     
   5.30401210031854        5.15925685871328       0.168445912633485     
   1.37645562826046        5.05485377799182        8.05738435729856     
   5.39709459739432        1.10020102948119        4.01182599198554     
   1.26250797149587        1.07059851942066        3.91937460616873     
   5.36567843985279        5.11498757097274        4.16620373791329     
   1.34812053580186        5.14402014769847        4.10710155486031     
   5.54281311628475       0.718190577069179        6.15776097382238     
   5.15472859165945        7.25298565864730       0.491253004288163     
   3.42961693136816        1.36745985502810        7.60835941233994     
  0.965645283661082        1.31109422954083        5.79442735044625     
   1.66942777269879        6.92035917726712        7.81993196764415     
   7.09756977034272       0.782245054039676       0.348007794196588     
   4.92086723743521        5.35672150284597        6.03461752137513     
   5.77115459927022        2.89162938501323        7.83150036367202     
   3.23577853507660        4.91034115963938       0.483482200040767     
   1.63385384741985        4.63282966627721        6.13136664104670     
   1.29673699477597        3.27759427891926       0.499012880620798     
   7.45331072837009        5.36853429009216        7.74550263177130     
   4.77700176586525        1.55212436079001        1.85104874522550     
   5.13349701543805        7.05684296910584        3.74408816159129     
   3.43212445730629        1.24296785714744        4.51102128861055     
   1.68564249005120       0.929449784243582        1.97956297964840     
   1.57360419760229        7.01672357907923        4.27956307019684     
   7.14807231888599       0.949669379754708        3.66961979358886     
   5.65131739399122        4.96239277627183        2.26832906985129     
   5.49569595721578        3.17701976310591        4.41371354208373     
   3.23284113899420        4.81755259258057        3.79251670723782     
   1.03252646475230        5.45162916450935        1.91435537976523     
   1.07007416080802        3.04610434689597        3.60349657206042     
   7.28349001780690        5.60507355294820        4.55615653945490     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.815932041922     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.314703273779614      -0.753671712885153       0.112149948557551     
  0.683920051444312       -1.66833264303373       0.499301237310288     
  0.931110315563594       0.450314252257924       0.453789541629772     
  0.265468584053432        1.13274292854860       0.472432248088010     
  0.229002852235207       0.179020290049007       1.294155867267860E-003
 -0.142340203873218       0.845897955887975      -0.154364760620049     
 -0.431909073188698      -0.967903326598283      -0.484065271709664     
 -0.264925458835466      -0.396969727299885       0.287152957186800     
  0.469484422442935        1.19056176545023        1.17786413138515     
  0.399705478396658      -0.426312217301053       0.349731379766463     
 -4.204440441271271E-002 -0.227879181740677       -1.15005635978766     
  0.315491997254626       0.532928885705616      -5.944416245787720E-002
  -2.90603233761585       9.788287839774146E-002  0.255910690482845     
   1.23289094354776       0.234951722781559      -0.848373967791966     
  -1.02946501260169       0.882974301058400       4.583297539974671E-002
 -0.380976813285917      -0.883320070914235      -0.402619296437309     
 -0.448575331266668       0.272899532057187      -0.215981550075537     
 -0.968516164603603      -0.992033816120074      -0.227070639407933     
 -0.875533650528027      -0.257834208244735      -0.507167088010315     
  4.445525665792632E-003  0.339148973641228        1.28810758828361     
  0.416463563657249       0.777011317353660      -0.568886108461584     
   1.04397400043998       0.243948341457615       0.297947118010163     
  2.860072988100088E-002 -0.180223982970018       0.414398823196620     
 -0.419393405426529        1.08732773036024      -0.161802792978590     
   1.03237244729072       8.344727450524338E-002 -8.192996062306676E-002
 -0.102740148749405      -0.152731869493953       0.641316083681416     
 -0.879211349965356       -1.03598162684326      -0.771626712714043     
  -1.77441646102897      -0.230769007406086       0.152964529948758     
   1.35625302386923      -0.378821501349385       0.544306290474795     
 -0.498523145016959       0.953344504954789       8.180050964229262E-002
  0.448840092358350       0.208789049623676      -0.767992709461656     
 -9.014427437782846E-002 -0.470538469361006       0.563406962382315     
  0.635355049418851        1.42243490673178       0.154109864386474     
 -3.363072818299980E-002 -0.302566755200232      -0.546404689070731     
  0.235415160052439      -0.724867111202634      -0.955500903368463     
  0.325217624479299      -0.793573563276079      -3.868111949614902E-002
  5.695021301662325E-002  0.388892104631307       8.090959363479869E-003
  0.367997459013293      -0.215662360039638      -0.259768607126882     
 -6.781288351966762E-002  0.796218167887043       0.505808643325779     
  0.523816838423467       -1.05846189215970      -0.102524605054769     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   38.4432976707239        1.83553508193897       -14.2315023812825     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.06549666175794      -0.364710120918989       -3.88999201721958     
**************************************************
     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
--------------------------------------------------
  3.399955304700595E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82786777960813       6.760590934292643E-002  0.144182506921226     
  3.490392212190079E-002   7.97655894921517       2.985124293563153E-002
 -2.803808925022618E-002 -3.064594574954960E-002   8.06260843401940     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.39280662182548        7.33096589434051        5.99505214152052     
   7.36072383733740        7.40289132451675        6.17864173933750     
   3.37275732663283        3.09736572388073        5.93416672387178     
   3.15219430433123        6.86545643905201        1.97953523770096     
   7.25800668944697        3.37263958153160        6.08250209156987     
   7.08811870728092        6.97217887906645        2.13967678587400     
   3.17814567731136        3.14775364705231        2.14768321214603     
   7.19025015457910        3.04454577797039        1.98704818725805     
   5.21645461726408        1.05669238014863        8.04658251366916     
   1.30323687987861        1.15660442290537        8.00026538939540     
   5.30840711115624        5.16332845138103       0.168215014640788     
   1.38033105213291        5.03235990204120        8.06116682165424     
   5.40459798297255        1.09103264346925        4.02929032677127     
   1.26649896854603        1.06331314500308        3.91342567531506     
   5.37315922854228        5.09813071808710        4.16561936824979     
   1.35787857063165        5.11251772087684        4.08601741937775     
   5.55312287918936       0.746950377503285        6.15765637919404     
   5.17018484841984        7.22663268672148       0.528546220290281     
   3.43508319222330        1.40151768877564        7.60338915520905     
  0.972020209082933        1.31492089455180        5.82043276620925     
   1.67971075023478        6.93423414977996        7.84607198930925     
   7.12973664092719       0.804232879750809       0.340806687391946     
   4.92825659866049        5.34532931651753        6.06938445649103     
   5.74833103048748        2.85579206920762        7.85161638171704     
   3.21937236996784        4.82271953201272       0.489595160087718     
   1.60281237255418        4.58296092191409        6.13759936585765     
   1.28481978793663        3.27049227861839       0.486453761539469     
   7.45325756517893        5.36513272153475        7.75479525013314     
   4.77641113724622        1.55964007706567        1.84559890895418     
   5.10669054551900        7.01589940127985        3.75503148340167     
   3.43565691216607        1.30465782971444        4.50027781650873     
   1.73557574777437       0.909664451480617        2.02660792582647     
   1.63082416701738        7.06007190479881        4.29095093814166     
   7.18399562086123       0.991222774960586        3.68068230932889     
   5.61728353324088        4.96701203178650        2.25639707311974     
   5.47308825983666        3.18230866533098        4.43285826848654     
   3.24506357346376        4.82889361279279        3.77212749759158     
   1.02965154670198        5.43128979299280        1.84468572234630     
   1.10689877991089        3.07277149092469        3.62612647931068     
   7.28158596264124        5.56908239762304        4.53803789248805     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.797263060078     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.175607000946747      -0.668319748518768       7.298563558481638E-002
  0.947927340747326       -1.77806594140525       0.559465380105877     
  0.692663017364281       0.809727123306201       0.670616380559110     
  0.362353091235238       0.784742795360412       0.355597660455520     
  0.309285761776139       0.166974770670661       0.199993169814129     
 -0.124239170647493       0.771012030005213      -0.412328268302910     
 -0.436645719224103      -0.998688494655074      -0.572040763306632     
 -0.307701490716566      -0.335970298217990       0.164072795722845     
  0.773266673745173       0.852562517775077        1.62514811346467     
  0.568652899679704      -0.351866248961762       0.360914346540802     
 -0.204668891570580      -0.329273422011143       -1.10607256176315     
  0.327219593449658       0.668351847670349      -0.348905009014815     
  -2.76221800447852       0.361910506877170       6.258109197349385E-002
   1.52553759086612       0.501863597124102      -0.194853868433010     
  -1.28929011221435        1.00557811053000       0.136486341719989     
 -0.181893468210824      -0.241544951416228      -0.142351679340820     
 -0.517839169047438       0.124846419824081      -0.306212424756053     
 -0.925533337697141      -0.526788079042377      -0.449066992205270     
 -0.875319015574774      -0.599270613726747      -0.386571374110928     
 -2.937531903967111E-002  0.196233798301949       0.836381986330520     
  0.554582464421671       0.459389360499383      -0.747231678483496     
  0.534407634156000       2.924680776426459E-002  0.391098532642930     
  5.919160848525110E-002 -7.685455513882891E-002  0.159743316700429     
 -0.181410739840182        1.54833233255561      -0.313850927519059     
   1.32186460522494       0.642606133942817      -0.275738583145472     
  3.235974346489830E-002  6.051623972131811E-002  0.411844001007439     
  -1.03619424888721       -1.38051071686551      -0.559377710557048     
  -1.88347237224537      -0.178148058319648       7.500339391506194E-002
   1.51725230183032      -0.613698065741201       0.616156168476016     
 -0.266620373449220        1.04422232694158       0.229928590232467     
  0.494561242187899      -0.351561747482747      -0.760827262623886     
 -0.290695901059261      -0.285959058548924       0.145510956277393     
  0.208106200496474       0.311869718476567       5.153691512072838E-002
 -0.594065634331333      -0.467163335263306      -0.570026108465109     
  0.471052243642314      -0.854265984819295      -0.839640127774799     
  0.518297735134689      -0.551492002177873      -0.168093693186408     
  0.143230276161187       0.460311528923061       0.214154837865846     
  0.147775578956932      -1.619334728738450E-002  0.588665731132085     
 -0.283104894432235       0.562764091273529       0.335351642667337     
  0.472384021191547      -0.761372731215034      -0.116042128947406     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   37.8079832172929        3.12424831149674       -12.5741862865071     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.84480715225544       0.667248425260292       -6.52860887545736     
**************************************************
     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
--------------------------------------------------
  3.399955304700595E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82705574693553       6.786289881703307E-002  0.154145966414450     
  3.487757004096041E-002   7.96879368104718       2.761831875870348E-002
 -2.804421521609167E-002 -3.065264149889360E-002   8.06437001140857     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.39875405942977        7.32427497654421        5.99419001092944     
   7.35258116184672        7.39848772170339        6.19502727738817     
   3.38891345796671        3.08722246610586        5.93400966895639     
   3.15262766331884        6.87595158199761        1.98570718529965     
   7.25990476592291        3.35863138742992        6.08457761292275     
   7.08643403039371        6.97069626539633        2.15873626471159     
   3.19053132009620        3.13568730167676        2.16309276137632     
   7.19991090552122        3.05115432806286        2.00054523233306     
   5.21050644803785        1.07324574416414        8.04817108564436     
   1.29955009682469        1.14503301321971        8.00669514301435     
   5.31385771769708        5.16221230189632       0.164834628119232     
   1.38614276431087        5.01506861835187        8.06104026301733     
   5.40171697850694        1.08294738021363        4.04535507409079     
   1.27632651245896        1.05852079518401        3.90590707495734     
   5.37675691150384        5.08785259794117        4.16714015616327     
   1.36737166529905        5.07988983008492        4.06593391040979     
   5.55915399181067       0.775863880705606        6.15497024732657     
   5.16681887969328        7.19362389295114       0.562497019709429     
   3.42582287271658        1.42532613635386        7.59315025156614     
  0.979653086020821        1.32178448348431        5.85391913336168     
   1.69607600498045        6.95803897119819        7.86206078983424     
   7.17420553371854       0.820353288216534       0.340482726568918     
   4.93932001293426        5.33445193599360        6.10143721313224     
   5.72128599939120        2.84120190499124        7.86204607350030     
   3.22132066885246        4.74836916864514       0.492789016636113     
   1.57065919975908        4.53654327643263        6.15218945601532     
   1.25913822922768        3.24066451959278       0.466144354747078     
   7.42303320736800        5.35856388327848        7.76803991313027     
   4.79727848199821        1.55928259005117        1.84400925940960     
   5.07547059684224        6.98531706136448        3.77015129173512     
   3.43836932449871        1.35640135636661        4.47577086608647     
   1.78337207096308       0.882062428573025        2.07663393691759     
   1.68834372771357        7.11027992586175        4.30446268142487     
   7.22847312751632        1.02549004969104        3.68345066160318     
   5.59365726984597        4.95590101313296        2.23464049996075     
   5.45907435407182        3.18286468261811        4.44942092558265     
   3.25624276017778        4.84957520274330        3.75510658598463     
   1.02765132240318        5.41362608232503        1.78560091253325     
   1.13740670014383        3.10799044930863        3.65790326013742     
   7.28761791137331        5.52159116899483        4.51535048172183     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.742638630094     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.121773804986850      -0.566552477509909       7.598072532580609E-002
   1.08846714479169       -1.75304569745996       0.590451544791046     
  0.453166848526909        1.08399418984912       0.846753988723063     
  0.537359652667228       0.430288255757352       0.302524190432860     
  0.355998850094450       0.110295374433234       0.359195097145055     
 -0.198332483413092       0.666747176245194      -0.641069438706804     
 -0.347944347281943      -0.993811652998470      -0.622450940617816     
 -0.413397366741240      -0.287363723473034       8.122697129022596E-002
  0.820118454329245       0.492624932903867        1.82405320186194     
  0.785786370112215      -0.233795689966396       0.277244189503404     
 -0.304352428434656      -0.435964422816153       -1.02525156463756     
  0.118582301208503       0.519178005695974      -0.689218301222027     
  -2.21341552625233       0.539675687162593      -0.210208996830873     
   1.67080364287089       0.812714618356904       0.583664070357422     
  -1.41743856992092       0.992195086043455       7.396436619060032E-002
 -8.808076006579582E-003  0.326404757796598       0.140638986767259     
 -0.495396757413324      -4.568123476651963E-002 -0.265855316146165     
 -0.751315990419962       4.374388535012714E-002 -0.635860198416749     
 -0.588892484110662      -0.889677900356653      -0.148284048136110     
 -7.912106055789510E-002  2.730153095015722E-002  0.320301033236393     
  0.566072427671106      -4.102650217803719E-002 -0.854869484119117     
 -0.191953307544515      -0.169323645697866       0.429563498810510     
  4.112148985850532E-002  3.535355389245350E-002 -2.508773222934536E-002
  7.069775360862039E-003   1.74021113412479      -0.377447214496364     
   1.14640133173951        1.00756555384295      -0.505823860823755     
  0.202819528232511       0.325420394615874       0.190114748077026     
 -0.972193266464154       -1.15526876506794      -0.358469212159486     
  -1.35635379675662      -0.103727969472884       6.202185386034508E-002
   1.47902575547745      -0.685400429063043       0.637061390850962     
  1.173776789537129E-002  0.914512434897817       0.309710234347170     
  0.261838577371047      -0.723864787669645      -0.698182018270451     
 -0.444556770868507       1.936587341153982E-003 -0.330403428180341     
 -0.191074807157797      -0.712417694988476       4.209621965789066E-005
  -1.06972270457651      -0.593323320768393      -0.521414224555766     
  0.631627368803471      -0.839134989163164      -0.569389080585326     
  0.624260631319403      -0.164401497873217      -0.283061259022772     
  0.255616140934085       0.375600849344343       0.320811795777897     
 -3.323657551079270E-002  0.162566684537816        1.36446455676654     
 -0.400854061331154       0.208224031680920       9.328924519436201E-002
  0.267446793889222      -0.431720978105146      -0.116511260280759     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   33.7056532521328        5.35558107217227       -8.68991295438318     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.97833405212147        2.06495530390633       -11.5125971435306     
**************************************************
     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
--------------------------------------------------
  3.399955304700595E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87100739788897       1.590253873841272E-002  0.179100654544619     
  3.471888818194158E-002   7.94409011284733       4.214178247615011E-002
 -2.802446094985912E-002 -3.063104986455119E-002   8.05868949187877     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.47980269440285        7.26550150055675        6.01016061711057     
   7.38138307663020        7.23959412856919        6.30404484594662     
   3.53030964125306        3.04983127223677        5.96874047589809     
   3.21073051568355        6.95050063038874        2.05011046594079     
   7.34396121905813        3.22188107279567        6.07953248758997     
   7.09917209042545        6.95634099503448        2.24193731927878     
   3.32254607532181        2.98685269634846        2.21382479898059     
   7.26091361445986        3.04918265048998        2.04871647064972     
   5.25984143528113        1.16785341033979        8.17029947224760     
   1.40541809315049        1.01153507429741        8.03484142316467     
   5.28236461653056        5.02270073059952        8.12149988302195     
   1.38365045587549        4.93679983976267        8.00307538353956     
   5.30992564112399        1.09817691433973        4.02757809763891     
   1.47068008711116        1.10969891575522        3.99613653420530     
   5.30825202916829        5.07990958479064        4.17495567762230     
   1.44669335122258        5.02349386418110        3.98815937487697     
   5.59822259261464       0.839152465524532        6.18996121928352     
   5.02766064745683        6.99424176841836       0.451439423778198     
   3.16727863244613        1.26892911011042        7.62835165227209     
  0.981563834721036        1.29159229012390        5.85986213088079     
   1.85615269479963        7.13241170186205        7.65775217606083     
   7.43107909052850       0.754859295868402       0.435011599348416     
   4.99369013870603        5.32923974286627        6.27005817336119     
   5.53596312096452        3.27012260656350        7.76389384188589     
   3.49147718636223        4.63607715242852       0.317516457374431     
   1.57875118160619        4.50215860758500        6.11132228756431     
  0.964236259493097        2.79111206098460       0.234523562231676     
   7.12581992271031        5.33641707418453        7.85508032764077     
   5.28266068727369        1.40120750088039        2.03655488690979     
   5.13263576197025        7.07924775066855        3.96204873920159     
   3.41485223735732        1.41826399586856        4.15984526268520     
   1.92711288037754       0.896968018455994        2.09097318691550     
   1.81464927673698        7.00965666368162        4.33699698502459     
   7.27422696327048       0.957354521388016        3.59901652412569     
   5.69793801572932        4.68880546330972        1.93379143039707     
   5.57890000155265        3.13568629880824        4.35189358627748     
   3.36325348907499        4.92416716619990        3.73356315353869     
   1.05709630518056        5.40767861279518        1.96599184034683     
   1.21955920722853        3.00460320354383        3.74421349062064     
   7.40906359739669        5.25952463275654        4.37637972045206     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.660092244856     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.244891999518847      -0.671724112990281       0.827663346090880     
  0.470117258177867      -0.625546351094926       4.740602030357480E-002
 -0.441076859315215        1.09266554409573        1.44088422933458     
  0.456746158849883      -0.912922152852974      -0.401157517452271     
  0.484501047721226       0.127594521959221       0.252263662742819     
 -0.146566298235600       0.100285307572570      -0.839103738994409     
  0.157603302472499       0.453565891764223       -1.33719929272444     
  0.221231759109736      -0.896351671170660       0.595953190678318     
  0.577672564900208      -0.638590758851844      -0.434143674841820     
  -1.03717730793953      -0.530073510498003      -6.172814939514844E-002
 -0.307957061799701        1.19001010411903       0.484770327342216     
  0.175409427729862       0.326587324446627       0.422753127578822     
   1.77161511671349       0.326436977024668      -7.987028700928131E-002
  -1.55963875473266      -0.919004478229795      -0.332985098001680     
  0.785580342450897       0.389888595559485      -0.248838919868511     
 -0.657299457655512       0.430161661353626       0.545789169649382     
 -0.481269360854259       0.375807891451477      -0.184965464257515     
  9.517741617237795E-002 -3.664924088056627E-002  0.257405855694154     
   2.31160285217491        1.21386403452508      -0.319779840168349     
  6.452379324329663E-002 -0.199464465170552      -0.137349252542909     
  -1.00609835935184       -1.18707215828664       0.446980126905765     
 -0.735442918049395      -0.983289310783305      -0.196735927995527     
 -0.338698016599818       0.149598813906017      -0.981803622015405     
  0.446920720247886       -2.53164817660531      -0.530168278939846     
  -1.28427295290036       6.192024363341973E-002  0.620142878609572     
  0.298654274137000       0.104081423621561      -0.498432010170022     
  0.576639573854715        2.31699739817715       5.284548387696495E-002
   1.37696332628412       0.372245087072989      -0.319455762931582     
  -1.33120845242983       0.416485207054661      -0.439968798058380     
 -1.672637785237203E-002 -5.510990373688801E-002 -0.623176460568363     
  0.769940141464743      -8.020134790500556E-002   1.11674611118219     
 -0.350015148542246       0.146882612484717      -0.242235658698140     
 -0.608192828145537       0.660145699012864      -0.166137430577537     
 -0.129854287064116      -0.418588367405795       0.961974513134807     
 -0.657410062971707       0.961015962200874       0.726720910066573     
 -0.503829114826594      -0.655608582700668       0.261773317810245     
  0.161598038290646      -0.785454382092594      -6.495558026744154E-002
  0.739274854523034      -0.210325385528393      -0.640650026053897     
  0.235925416271635       0.803475743616340      -0.461825610543242     
 -0.873077794955412       0.327634451183465       0.511882644207191     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.1611021251115        3.69445458476068       -10.8055993051261     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.33309053147874       -4.02611654358819       -14.0958132085318     
**************************************************
     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
--------------------------------------------------
  3.399955304700595E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88263575990431       6.402408360628760E-003  0.178967773427170     
  3.471061719736452E-002   7.94520637434216       4.594718845343526E-002
 -2.801969215751024E-002 -3.062583752107304E-002   8.05731818212043     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.49658269045374        7.25740415009888        6.01391511794914     
   7.39393944423307        7.21147441833621        6.31455902002758     
   3.55195187860800        3.05148956526434        5.98247734557074     
   3.22594035787508        6.95963356205699        2.05859576054156     
   7.36339475529580        3.20341553985279        6.07643497530909     
   7.10238417820252        6.95701075187762        2.24788282508386     
   3.34600961725336        2.96664785556921        2.21076773432656     
   7.27214711468747        3.04495822406249        2.05655785178880     
   5.30478200696551        1.20370562534535       0.130433472344168     
   1.42254696375415       0.978774189189946        8.03588103005567     
   5.27711532440059        5.01043438151800        8.10354269265143     
   1.37501912220332        4.93131940662483        7.99978027517095     
   5.31656870847290        1.11010348349021        4.01092382913038     
   1.48555302405100        1.11864765184471        4.02010061593171     
   5.30620578197969        5.08660385130435        4.17240202054244     
   1.45116319900941        5.04517438265887        3.98850773409969     
   5.60374390685736       0.848195966661780        6.20707603922145     
   5.01795274659673        6.95590176190267       0.414522014657503     
   3.18915339487403        1.26099740902986        7.63172617200858     
  0.979874486360104        1.26902850264302        5.81902030912156     
   1.83673753596638        7.12038297616520        7.63366299911220     
   7.43980382940621       0.697609523266179       0.444903238507542     
   4.98403054530713        5.34448879936262        6.27364750735474     
   5.52763469482621        3.29120225007553        7.72967899111730     
   3.50603917258903        4.65855551945906       0.309871171737177     
   1.62042162915031        4.53888715501820        6.06835429234702     
  0.951522643345812        2.81133679315195       0.205238290531533     
   7.15125165359964        5.35299538811485        7.85433104701496     
   5.32305511495790        1.38978477691596        2.07680336240529     
   5.17322170296215        7.09623449011609        3.97516765090549     
   3.41779766266846        1.41242800843268        4.15293565629600     
   1.91199394355043       0.944046718019897        2.06026148564245     
   1.77782172676716        6.97107950970433        4.32851435769331     
   7.26690214425227       0.907344824347939        3.61478849907310     
   5.70551079153396        4.68507139711508        1.90175839455091     
   5.58417506815527        3.11147934064347        4.31933844422199     
   3.38462262064294        4.89028382670481        3.72655774909914     
   1.09406012586958        5.41288952889580        1.99661581736099     
   1.24053186991377        2.96810235718557        3.71708595555241     
   7.40646360980780        5.25589413268002        4.38814246751647     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.560836280863     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.171109810946278      -0.653294965121918       0.869250453098925     
  0.300098727693898      -0.537217208264995      -5.372586192457020E-002
 -0.486851811844579        1.14729234391634        1.31360185008983     
  0.260776733899283      -0.894935375746624      -0.531942427552681     
  0.577746598219956       0.197282716777585       0.229316305166627     
  2.861482378813892E-002 -0.136608593504526      -0.882410396864885     
 -2.793168460178432E-002  0.743405484575518       -1.35733165196141     
  0.495594046968033      -0.826441308188093       0.510814152367252     
  0.607168126470842      -0.816643014712928      -0.690802993545693     
  -1.38468698074055       0.292226565814988       8.213306957253091E-002
  2.547410228126039E-002   1.89787775491002       0.748784205840619     
  0.300437216549117       0.328602024586770       0.328254633012928     
   1.93495479949922       1.676893195793547E-002  0.527700885217961     
  -1.66021546107450       -1.34370418261846       -1.17701608404500     
  0.949457345290631       0.170318016335247      -0.196495043456711     
 -0.663852856137484      -0.107452036598068       0.520760765501732     
 -0.423740908743014       0.381712827847998      -0.375563524298114     
 -3.123574950073734E-002  0.402181446727255       0.544380637032099     
   2.00983081797683        1.10980505475459      -0.249648610052066     
  2.420187424215582E-002 -1.817554099779931E-003  0.513352737485641     
 -0.812989799223971       -1.02070178400052       0.479216141718583     
 -0.509141627544218      -0.648650376957570      -0.280230624843515     
 -0.272479117384698       4.413983078232118E-002  -1.30979841983647     
  0.603443951387407       -3.18536022961362      -0.606750542171129     
  -1.44878502707439      -0.172036331662301       0.705873313228409     
  0.118867553653869      -0.112776569009949      -0.660841751136303     
  0.492340017839217        1.54127873456654      -0.113367982536018     
   1.06116564119091       0.139543192037635      -0.330328396853855     
  -1.49922253922489       0.423293521758492       -1.01316553616760     
 -0.343476620584562       0.183407538466139      -0.665148272601583     
   1.08628872442972      -0.226852017347848        1.11034249471124     
 -6.122130213972009E-002 -0.383207006351444       9.486173136028200E-002
 -0.180969577132124        1.15499701747713      -8.044532859861273E-002
 -0.118572280503469      -5.873625876484269E-002   1.00706773931950     
 -0.543211794088682       0.793463242518144       0.960302692395575     
 -0.405981030277478      -0.746610980208712       0.379619177959244     
 -0.155589356928269      -0.482327290389440      -5.977819125711994E-002
  0.586091325718756      -0.146715963448981      -0.430475956874062     
  5.113311921496345E-003   1.44340109022166      -0.310770509511899     
 -0.630172523293711       0.109958661996830       0.440437304319231     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.68528288227165        3.33238831472964       -8.16441316268592     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.78678922222930       -3.86703524184652       -13.2651179489008     
**************************************************
     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
--------------------------------------------------
  3.388145394411050E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96009297726791       0.120470382195926      -7.129424740087904E-002
  3.475844885261920E-002   7.94873398299551       3.659986550353464E-002
 -2.777715258629842E-002 -3.036073905177612E-002   7.98757371503616     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.82267518882702        7.21710041417642        5.87249974704943     
   7.78563051240304        7.19384165958318        5.93682910802458     
   3.77650702546556        3.12873679434944        5.84823911139053     
   3.76121616928034        7.09219033196471        2.07337533579030     
   7.68178468439189        3.26906517144236        5.86277683361275     
   7.69968281377022        7.18066686145683        1.83721294185425     
   3.39787089090326        2.97467180430130        1.81530718338144     
   7.57226012929204        3.28292393783849        1.87437115935024     
   5.62416626026688        1.18339172193075        7.92831317983938     
   1.72416359211336        1.01314017864295        7.88324108673639     
   5.68995040252932        5.03439408176750        7.91201386521346     
   1.77416433781409        5.13803564765764       3.764117140094862E-002
   5.66615258213119        1.14050685074882        3.89197412941997     
   1.60938774253842        1.08300407113327        3.99075150811479     
   5.74521743738272        5.07880945612651        3.91082451249567     
   1.73799643281907        5.14879671993933        3.89019149531915     
   5.87804029056600       0.968625603036285        5.86950285104096     
   5.45450373326994        7.09157688197271       0.228524167870270     
   3.72773833662603        1.44490148614137        7.59846227249166     
   1.26768105680653        1.29662698130712        5.89019496345165     
   2.04274309225834        7.13090361595465        7.55585360825523     
   7.95351286549097       0.611898124245565      -3.086086187252461E-003
   5.46255018838295        5.20638837633305        5.87603259605491     
   6.06922098387462        3.06399622702340        7.67883076902631     
   3.66467093634352        4.60347906095840       0.173347222922788     
   1.81724963319169        4.60844719517570        5.90844714318641     
   1.28770789949740        2.85392582514758       0.334049032496153     
   7.68517829149573        5.24127491115079        7.75913626784144     
   5.31074069018771        1.44025137072986        1.92018323559126     
   5.40881379841950        7.08180852775586        3.88435031600207     
   3.44068257460587        1.31365525447452        4.29371903364472     
   2.20947605880386       0.707429099606574        1.73282948949709     
   1.87883430779810        6.99171481612737        4.10336596354542     
   7.87137849664198       0.885933340436638        3.40440878027934     
   5.86033467267608        4.82958827200395        1.99359581779226     
   5.84990322218733        3.10651683556767        4.20639672709201     
   3.71155950273326        4.74632180407493        3.63978875070806     
   1.61680057224342        5.54545376476189        1.88049599317003     
   1.36368159288388        3.15252564302568        3.64594839029438     
   7.61218328951358        5.41156117577388        4.27693043623718     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.527449557725     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.234281676399900      -3.988971231879224E-002  0.542558899768876     
  7.092050579316543E-003 -0.150907891405065       8.533412427561322E-002
 -1.999739284759426E-002  0.775501515856821       3.325980048030845E-003
  0.536454956883500       -1.29249884637864      -0.663022154084042     
  0.350661427976630       0.582332104622499       0.403998616982112     
 -0.191411491048286      -0.634127872666245       7.733148537707352E-002
  0.584684582154185       0.190232457389578       0.827882592871569     
 -0.234569905821078      -0.960351453379990       3.834209280588850E-002
  0.876737450747719      -0.741683919800872      -0.181020649465064     
  0.401127028332329       9.326365599238856E-004 -0.481852245085594     
 -0.806547317786715       0.416705723630609       8.738947472475604E-002
 -0.287284738059847      -0.886364409909669       -1.78086194153938     
  0.138805335503946       0.438060166071571      -3.603048294549169E-002
   1.11112994913603       0.462464363573234      -0.737430490271253     
  -1.45983397656006      -0.180473538524449       0.593767405680241     
 -0.279982051638859       -1.92077501950623       0.650338479461289     
  0.213178013541766      -0.633407284610971       0.260519878101867     
  2.777111087259460E-002  0.312199592238818      -5.943969916009059E-002
  -2.49293143657830       4.898563633355837E-002 -0.674492728314167     
 -3.844874359997860E-002 -0.226479774757790       0.727999582109824     
  0.821765596647638      -0.423345955253453      -0.977466505320550     
  -1.47254504391975       0.411209191257171       0.468511753426263     
 -0.454617474486934       0.342679704149664       0.669965521706298     
  0.118708199896640      -3.334652927837510E-002  0.120240542170321     
 -0.847086871496620       0.491105119413229      -0.303359413897522     
  0.344603446001585       0.469045019736239        1.15839111100231     
  0.509589203533379       5.585729452743770E-002 -9.529324227111270E-002
   1.69537809929391       0.856076427635339      -0.145480849542816     
  0.580796982969622      -0.367840827815532       0.167059505988098     
 -8.139592974017238E-003 -5.218834256962455E-002 -0.614670903915584     
   1.03544416801856      -0.267567747552838      -8.178253434553077E-002
 -0.864956349716908       0.990019952299634       0.882437210168621     
  0.632546996519213       0.966489940681125       0.964648134746437     
  -2.15626709559398       0.241251779343213      -0.119872447143949     
  0.468443385270429       0.794657557395456      -0.496465975660215     
  0.564406987786013       0.355030551053087      -9.825472157697983E-002
  0.187891272628370       0.487713621556350       0.218297208854150     
 -0.256532111769880      -0.391359504837145       3.694111901524968E-002
  9.255476973451189E-002 -0.303098490464343      -0.664848498345808     
  0.314010668271063      -0.153096257586784      -0.803871871307173     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.07565606908748       -5.88389091088008       -18.8873402390260     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.2665924182395       -2.04927997679204        3.33215213174087     
**************************************************
     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
--------------------------------------------------
  3.388145394411050E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95609741190247       0.117015349845902      -7.079914800948918E-002
  3.471862180313379E-002   7.93815120780992       3.468755367119580E-002
 -2.779116908435989E-002 -3.037605924124032E-002   7.99160428696623     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.82941382411851        7.19989224023414        5.86570919455904     
   7.78641234018000        7.17684492941217        5.92566888735114     
   3.77417889746705        3.13557130124769        5.86179077165641     
   3.76330008268755        7.08249365381554        2.07046068070346     
   7.69282438136284        3.27244903615376        5.85426338080212     
   7.70101997812816        7.18014387719414        1.83735479878366     
   3.39483127195070        2.96936686964727        1.81049061140855     
   7.55969604392229        3.28301598765737        1.86643741841895     
   5.64196771111116        1.20712652718112      -4.190280643806166E-002
   1.74479757327431        1.01531434612394        7.89783551103471     
   5.69782469562499        5.01655656857452        7.94379765978114     
   1.78184126281558        5.11795463788047       3.967552134401241E-002
   5.66022407089850        1.14606981360192        3.89806022426466     
   1.60909041649584        1.07672697586721        3.99682347884680     
   5.75171524949620        5.07435630157596        3.88454276899270     
   1.74166972542236        5.12708190684118        3.87817431081501     
   5.86444263066657       0.915242179924171        5.84989971274635     
   5.41644886244725        7.03412666526022       0.260091475994880     
   3.68668837534530        1.50339707673608        7.59504782987724     
   1.28906309111624        1.30902891888455        5.87528020801244     
   2.04519161952053        7.11282075416976        7.60399514144234     
  2.257766832638325E-002  0.439051106247064       8.953301543657866E-002
   5.47171223085547        5.21835678508770        5.88659277176098     
   6.07546949550642        3.08124352545341        7.70211820336582     
   3.61700176536893        4.60262767150682       0.164402546763596     
   1.85342455462670        4.59709961467678        5.93101564568332     
   1.33667234482899        2.88811802470141       0.350288853000200     
   7.73252529521294        5.17762457209902        7.80231310307309     
   5.37847629441548        1.42750102324090        1.92883274811777     
   5.38402166947387        7.09727682368330        3.84370737692777     
   3.45059941792397        1.31450550686183        4.30624396090184     
   2.22414302455049       0.681747456467071        1.74025356121918     
   1.88739172909764        6.97041570468874        4.14612825370849     
   7.88194857866537       0.909052451862863        3.41058294517737     
   5.85575946696210        4.81190111491065        2.00625182101756     
   5.85887816256020        3.07229442757303        4.20645824982116     
   3.72820562263661        4.72331797591467        3.62761920413214     
   1.60018928510465        5.53351282210419        1.88193835311388     
   1.38600832108756        3.18551147620419        3.65533189214242     
   7.61810077955317        5.41163583574369        4.29130676594374     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.463981864938     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.154161499105145      -0.143149533443621       0.595437733291943     
  0.114639623292419      -0.157579576344999       0.209471231066429     
  1.266758333069454E-002  0.853670799097089      -0.192487768022238     
  0.529532052555364       -1.66460103015147      -0.647744930417983     
  0.337409378774554       0.628552374841114       0.465434843922322     
 -0.194745754261536      -0.806440949735712       0.258974331348568     
  0.666723740568735       0.256397948124014       0.912176029289190     
  8.477226776117326E-002  -1.05478094865657       3.420598408661446E-002
  0.661302615507197      -0.768179260125413      -0.428656721975170     
  0.246342308215564      -7.325193567635548E-002 -0.559366261878789     
 -0.803871124095142       0.579305447229450      -0.236598889949669     
 -0.506052955096845      -0.815926607600013       -1.71791829375777     
  0.106328108598998       0.265694723151577      -8.145597217718367E-002
   1.71445483424357       0.556651205271298      -0.671119347622050     
  -1.58540517308074      -0.193962900074051        1.23575526930825     
 -0.135473197267323       -1.59501733064307       0.767957419525577     
  0.269412756417232      -0.487222850112807       0.460133008923635     
  0.240389401235335       0.233332614777590      -0.240651187990637     
  -1.76427762029634      -0.359469776511665      -0.325431208066736     
 -0.248409902648425      -0.256017167732261        1.03903621711013     
   1.09113167218116      -0.203162931077054       -1.29715776431758     
  -1.64589816994184       0.955155344090173       0.126084674056920     
 -0.388689577521188       0.318398378121237       0.543725314560112     
  7.237204809634577E-002  2.058089403437062E-002 -1.958957383302515E-002
 -7.771520636034422E-002  0.382563964241226      -0.128450893634938     
  8.911805832837040E-002  0.528092472224082       0.743108459577337     
  0.209582177866089      -0.532734126749318      -5.857148236864945E-002
   1.05316261925437        1.04376054948529      -0.319219784230282     
  0.282627235673391      -0.230745769740962       0.277147979772931     
  0.191666378053227       4.408638524393586E-002 -0.415614343344267     
  0.791769496335580      -0.285499097326308      -0.210380419988388     
  -1.07562753979604        1.43406890658771       0.947046243724509     
  0.546521387353468       0.824047506056187       0.826993298184942     
  -2.28686388556151       0.105814259718343      -0.181707179309704     
  0.457363171846528       0.743697126178405      -0.824355637217573     
  0.624800130589948       0.335488842128201      -9.781006337119487E-003
  6.096823149542234E-002  0.598224156073968       0.242875649280551     
 -0.160886371634862      -0.336568970915580       0.507752821624329     
 -5.021385936452270E-002 -0.553968815629070      -0.749948442023981     
  0.296788217401042      -0.206300182970248      -0.850640049795241     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.3548919218158      -0.878036130954981       -11.1544368191652     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.1174412327976       -2.80954196620337        4.56497002558694     
**************************************************
     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
--------------------------------------------------
  3.388145394411050E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95265209153994       0.110974907855749      -6.925234481984834E-002
  3.467510315562344E-002   7.92733106068536       3.354089707256138E-002
 -2.780335917329886E-002 -3.038938314505677E-002   7.99510965828563     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.83674337723631        7.18101629160824        5.86016063468302     
   7.78804276033103        7.15626294979397        5.91691661249729     
   3.77130549235686        3.14287640312657        5.87493914999576     
   3.76660507051470        7.06949239706357        2.06773284453544     
   7.70475082907740        3.27299923730333        5.84629843364927     
   7.70271492507006        7.17604365821915        1.83957405376102     
   3.39463292655770        2.96198924271961        1.80899283111985     
   7.54917307064880        3.27918895347802        1.86026980764173     
   5.63463869975200        1.19717242366788      -2.719661174785662E-002
   1.76700400991639        1.01665425571580        7.90787889075722     
   5.73121469795043        5.02855463808198      -2.117227190072340E-002
   1.78857619024581        5.09516428045651       3.406442154588021E-002
   5.65608099549759        1.15216774426754        3.90476543122641     
   1.61609511310840        1.07135575864453        4.00039532590065     
   5.75219215559528        5.06797226671262        3.86404030723952     
   1.74393340331594        5.09822466990849        3.87090735187130     
   5.85300099641617       0.850971311454449        5.83251463594429     
   5.38288042254791        6.97896306013198       0.289254305669786     
   3.63132449370236        1.55261064691397        7.59212612920814     
   1.30727775884887        1.31549875125157        5.87821981033313     
   2.05909246337623        7.08393132932830        7.63542589345703     
  2.457306083114335E-002  0.400541205769501       0.115282231057398     
   5.47416556332920        5.23169216083584        5.89981310914781     
   6.08307906288718        3.09855664872763        7.72400407414344     
   3.57693086281018        4.60849427744864       0.154051421731759     
   1.89040071173921        4.58834552799085        5.96005210800392     
   1.38800326057966        2.91838841140392       0.366522559345751     
   7.78341524084137        5.12477732598957        7.84426393115465     
   5.45134078636663        1.40842814247515        1.94182625272665     
   5.35978936454736        7.11431659900709        3.80102579796435     
   3.47463652027440        1.31329320270027        4.31741334743545     
   2.22176192651196       0.675336239454665        1.76220711481806     
   1.90654367249513        6.95783087289665        4.20084707660742     
   7.85708983603712       0.929587349884067        3.41428165364386     
   5.85680643219090        4.80194007236362        2.01410006493955     
   5.87610846322605        3.03996736498812        4.20317424481764     
   3.74370171374757        4.70483869623066        3.61795186973089     
   1.58375602577790        5.50940685236325        1.89215622525659     
   1.40902681834777        3.21342684891391        3.65125430085691     
   7.62727125911896        5.40675800433903        4.29692990768667     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.453840590395     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.121045985483407      -0.226827208370922       0.596504069494231     
  0.176120279270704      -8.324449237729990E-002  0.294077936772323     
  9.979659186120696E-002  0.897460283928334      -0.398146594481130     
  0.365709482356300       -1.85980220928303      -0.625329685806817     
  0.297619361310734       0.614360566514229       0.494906819627862     
 -0.239767871459438      -0.968922436915053       0.533230163793345     
  0.746104056095801       0.354104998602377       0.970309577358469     
  0.370398510095203       -1.18535922960868       6.506277442976313E-002
  0.486134533677313      -0.751037306937314      -0.653671470449288     
 -0.245247704058654      -0.272794152419474      -0.479548846848241     
 -0.786194719348760       0.803519410362916      -0.528164783815247     
 -0.699389334812132      -0.631250106769555       -1.45688240037015     
  0.142332380982328      -3.658769322751319E-002 -0.180319105237482     
   1.58282370035686       0.474015395788665      -0.724339638970095     
  -1.56351015834352      -0.119015503197427        1.75719662107277     
  3.835265194871860E-002 -0.874684763594335       0.841951889581396     
  0.327674632058517      -0.289820539449012       0.626760570232294     
  0.434341391246178       0.182334976954608      -0.414963659820257     
 -0.872143347773548      -0.746407980582147       7.847889332857879E-003
 -0.384975631018350      -0.212226321864254        1.09807706244210     
   1.12883857035689       0.208669632526581       -1.34838011120456     
  -1.35619623658660        1.43285432530788      -0.348054974817735     
 -0.276317869900869       0.227062833305663       0.471056963477663     
 -3.796274730488439E-002 -3.159456194344049E-002 -0.171476642257628     
  0.841187117081584       0.177426310050810       6.430680472628775E-002
 -0.203454657277548       0.509324911760848       0.230391969652989     
 -0.111408447843680       -1.02001002256163      -3.870671710083483E-002
  0.191740525095512        1.14951134768573      -0.552739147660003     
 -9.255021481047269E-002 -3.386674473560904E-002  0.317510692343609     
  0.360912275736509      -3.702435554841508E-002 -0.194790069226022     
  0.322885881705902      -0.221168157144562      -0.319609625393678     
  -1.13120421794813        1.62018468305164       0.846826971795801     
  0.380498952978678       0.509969910599343       0.579376658278242     
  -1.47005543499950       9.369880584580510E-002  5.335247629505994E-002
  0.408975786313345       0.652610713725923       -1.15830868633135     
  0.633982866117955       0.465110469214218       0.154131859889414     
  1.887864451005708E-003  0.651927085327219       0.280270995329615     
 -3.651597697150164E-002 -0.240239730461337       0.842397565138717     
 -0.157830027857184      -0.917841084508222      -0.690530731569973     
  0.204054940361199      -0.282602467552243      -0.830749856272134     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.9463131666961        4.86103553875827       -3.31090063022033     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -24.8618411164795       -3.52526719246166        4.73519092996179     
**************************************************
     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
--------------------------------------------------
  3.388145394411050E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95153392605216       0.101955119959869      -6.578751665368156E-002
  3.463908073252823E-002   7.91767328355867       3.170225806173831E-002
 -2.781091734306866E-002 -3.039764430931463E-002   7.99728307897719     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.84708320623368        7.16082697691502        5.85467715207132     
   7.79337759302438        7.13287917698050        5.90870276941860     
   3.76941603383200        3.15088897526197        5.88697531756242     
   3.77143775966780        7.05178971786974        2.06350864216975     
   7.71971387325713        3.27089683315588        5.83904106941676     
   7.70815998144945        7.16876207574883        1.84199318106966     
   3.39662882030833        2.95489214685623        1.81064389667669     
   7.54216834214357        3.27130378378693        1.85582146261498     
   5.62917985424862        1.18175032002057      -1.625483763329576E-002
   1.78679552293697        1.01712729398237        7.91190818238679     
   5.73464710455829        5.00978448791043       3.746265676594954E-003
   1.79316949657076        5.07061952595781       2.070786196992841E-002
   5.65267669663595        1.15735760329768        3.91219638460275     
   1.63026338824688        1.06668347466089        4.00071283453090     
   5.74855574406537        5.05852332896776        3.85168838935009     
   1.74649315731388        5.06629216124655        3.86794378824534     
   5.85200782594682       0.777353671058536        5.82118838937089     
   5.35797433184408        6.93291991878371       0.313502722065098     
   3.57445930080642        1.58509266184684        7.58982880699224     
   1.32331461432274        1.31679158406024        5.89949793229396     
   2.08752747988849        7.04967129892948        7.64534365328887     
  8.900057540952185E-003  0.382190652667751       0.134702047638086     
   5.47376673242947        5.24879769100861        5.91552851977707     
   6.09510226285631        3.11303264683250        7.74305971769211     
   3.55462441115931        4.61890755848488       0.145360655370956     
   1.93030385156253        4.58645025776656        5.99623786953877     
   1.43693518918431        2.93870472160368       0.384149185328644     
   7.82768216464680        5.08311503416822        7.88061958155191     
   5.52090860343271        1.38797135301414        1.95566834373445     
   5.34324289337790        7.13423277127533        3.75477349115761     
   3.51048879287945        1.30704905291010        4.32860681935971     
   2.20467863981107       0.687554575187383        1.79978192975582     
   1.93565970714686        6.94996299601140        4.26325433964914     
   7.81288919889296       0.948551787248025        3.41908346007130     
   5.86747067116780        4.80097095017014        2.01089584831696     
   5.90521123235634        3.00894049833508        4.19792295499402     
   3.76324750917768        4.69512434555739        3.60970796266582     
   1.57013195012623        5.47947557407509        1.91315929707170     
   1.43133848900430        3.22982418406737        3.63576470962404     
   7.64037207469147        5.39548055810353        4.28897469850254     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.410940488429     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.123279227158462      -0.291470653183066       0.597428011270752     
  0.199008171252595       3.387565552679975E-002  0.344202231062289     
  0.251651435532043       0.862876820523680      -0.555942530965740     
  6.649592730514886E-002  -1.82536214645360      -0.610274038125257     
  0.221838669196230       0.516556323906224       0.500939307483433     
 -0.336217688456160       -1.05203446552877       0.832123361211793     
  0.814166772924575       0.433503085501070        1.01743260054341     
  0.573637510882093       -1.32429415796638       0.161979558961699     
  0.431068336685748      -0.680562785418568      -0.778671948418707     
 -0.899958632893566      -0.512270128668009      -0.288673246633561     
 -0.804783744971847        1.10619899725543      -0.781861949058602     
 -0.718219709308371      -0.345220833084761      -0.975735608412801     
  0.232805166730202      -0.427043726677997      -0.298191753828442     
   1.06495300801317       0.337749611923118      -0.759251664505419     
  -1.39927881789002       1.053433666636774E-002   2.00689791664577     
  0.209266788439169       2.371474943111527E-002  0.890320707876554     
  0.352166686375421      -2.974360065098830E-002  0.816889734865429     
  0.589552899357100       0.231656589354534      -0.539435024162990     
  8.808889503905641E-002 -0.978036556749151       0.224721170379891     
 -0.451659419410883      -0.115106146324311       0.853773848760464     
  0.920098375284253       0.522483512698595       -1.11800788979982     
 -0.895667694917389        1.69207636624904      -0.786286634830542     
 -0.130274341821225       5.417108293169168E-002  0.414638527560203     
 -0.165961624411545      -0.292178975263041      -0.342656950254383     
   1.53039365805380      -5.258556668951014E-002  0.254709833117833     
 -0.530479253542392       0.410133317163275      -0.234487883395947     
 -0.398126819611741       -1.18069676356441      -7.382212455387031E-002
 -0.522820098002437        1.19169671742570      -0.803660908877364     
 -0.459480996921611       0.183295826641689       0.147226828291018     
  0.497852204057264      -0.212134286111783       2.635165114670903E-002
 -0.184737449908757      -5.338624493695290E-002 -0.375483682164805     
 -0.988329169529881        1.49127534692379       0.658053782955527     
  0.130172796131365       0.184756719082426       0.245599187392827     
 -0.252142114852212       5.275349787477357E-002  0.393115048339775     
  0.334501938442062       0.537482707149681       -1.29921115192601     
  0.578082097180629       0.688212021046034       0.364762080070390     
 -4.479249167647373E-002  0.623061831446840       0.328403954357529     
  0.108397883891883      -0.145843555027458       0.738846458975173     
 -0.204916760225603       -1.31768473569393      -0.502329086281297     
  7.954317138845778E-002 -0.357060965850038      -0.711695112792562     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.2070907352630        9.55336015550397        2.21738698159231     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -25.5595557948187       -4.59367107788279        4.77070223471348     
**************************************************
     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
--------------------------------------------------
  3.388145394411050E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95109651747832       9.210426486868002E-002 -6.211271581210374E-002
  3.461189888906957E-002   7.90880982829075       2.831646533528876E-002
 -2.781263228437222E-002 -3.039951875937221E-002   7.99777622599835     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.85784028762836        7.13991598629111        5.84884908980886     
   7.79949664316775        7.10810281409075        5.89912821725247     
   3.76757630704842        3.16127957379419        5.89714518211441     
   3.77570533027127        7.03059929034769        2.05864949344776     
   7.73514308392073        3.26928301475037        5.83132755621023     
   7.71350356370732        7.15932723809669        1.84249370042683     
   3.39952745893060        2.94840778153444        1.81277845399820     
   7.53679068585777        3.25964834176547        1.85135995928716     
   5.62579743882290        1.16369357229860      -8.596156159224056E-003
   1.80129396806026        1.01874270988511        7.91064790541143     
   5.73573400350237        4.99324084350494       2.527362520413093E-002
   1.76876290273672        5.01612092930080        8.00067920703360     
   5.65030159281657        1.15881369939430        3.91964091679681     
   1.64876478443717        1.06504284388104        3.99758027014246     
   5.73893365720434        5.04883751798847        3.84621117501445     
   1.75122965294664        5.03606370285516        3.86643972527099     
   5.85896486995504       0.703049182907850        5.82116901418944     
   5.33957277877147        6.89495337076765       0.328531001911041     
   3.52130722590876        1.60342455617108        7.58928222209220     
   1.33418815676999        1.31926024780000        5.93014268188122     
   2.13295833412187        7.01173488080439        7.63765375337786     
   7.93016656288570       0.478654409591169       8.311422764173662E-002
   5.47457643674880        5.26720192784211        5.93120670808451     
   6.10835602250457        3.12165778478241        7.75249637857209     
   3.55631816537165        4.63311132726581       0.139389097704940     
   1.96143662671937        4.59291905775209        6.03241283261383     
   1.47818259853228        2.95338398140361       0.399999174448304     
   7.85507240009362        5.05545191107258        7.90454953867613     
   5.58217154121564        1.37106306852397        1.97023863212740     
   5.33561823888714        7.15461752605854        3.70769893636310     
   3.55028246128140        1.29763319207453        4.33506971056205     
   2.17413136429450       0.720941570927984        1.84791960742717     
   1.96847530020114        6.94266288002961        4.32664549029829     
   7.76232061872017       0.965706233392878        3.42761344611468     
   5.88703772149913        4.80438098576584        1.99174191970522     
   5.93952786474278        2.98885785395734        4.19383829606865     
   3.77981035512274        4.69593249979159        3.60489713326960     
   1.56112296978719        5.44405285063351        1.93855919521593     
   1.45271002751215        3.23051298230193        3.61265456539343     
   7.65674916684727        5.38155889842744        4.27027317583051     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.314943209611     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.129888807482189      -0.342566289514440       0.671621365178430     
  0.241879680796794       0.141497849217745       0.402639110906408     
  0.410224400834624       0.759355745137495      -0.605528846832418     
 -0.370200350796333       -1.59812113376574      -0.661339589855714     
  0.136649449989851       0.372911237479498       0.522904955690691     
 -0.400387510068130       -1.05038993440518        1.00102694916109     
  0.830736740928962       0.501972100221024        1.04315107677149     
  0.761216467961547       -1.43221132063481       0.261274458716046     
  0.465378105541277      -0.610920523236798      -0.810702508151074     
  -1.63962015771457      -0.739288479874132      -6.097011712389982E-002
 -0.839908390059694        1.38188432547341       -1.05646726815430     
 -0.503596772346791      -8.422884451189110E-002 -0.399194348464724     
  0.351265923989792      -0.654940826682973      -0.362151321913358     
  0.532789983590581       0.235384013614561      -0.712634131779822     
  -1.05454142801502       0.126998084605157        1.92269272781097     
  0.303421578951931       0.778387462833903       0.946971557329620     
  0.315441018009197       0.279198670942140       0.862410384081852     
  0.688501604311015       0.385607527071480      -0.561132488306053     
   1.13651430772159       -1.00292219621079       0.287750495267742     
 -0.446944301622076      -1.812411169676440E-002  0.375725890711827     
  0.487445921971564       0.735115809656947      -0.705593540804178     
 -0.432605077368552        1.66287978374504       -1.02590631327074     
  3.283960732279797E-003 -0.160317191528475       0.333596634818789     
 -0.295791104587511      -0.609992609940494      -0.486037573721419     
   1.68151518901725      -0.264914543546309       0.398385587686950     
 -0.773473682080322       0.236787574762499      -0.589857835625543     
 -0.645484409578125       -1.04869163183379      -0.155234207751132     
 -0.833541913647354        1.21695197959047      -0.999783506220641     
 -0.796953271287706       0.363399268278716      -0.162884838618190     
  0.620178448253297      -0.309397090442116       0.218876666129524     
 -0.308811424746257       0.188128017231497      -0.367180513897499     
 -0.662271918566384        1.04313065241451       0.519577582019512     
 -0.161070633935785      -7.207198915881652E-002 -0.150451488949750     
  0.578743083797226      -6.891252999897050E-002  0.695612818524869     
  0.207377389679781       0.459203003449052       -1.03436099816104     
  0.418470938921612       0.647041269158068       0.538856378352768     
 -8.122556271824946E-002  0.538221118982164       0.361130841851140     
  0.221962795504820       3.604303086878752E-003  0.312109490248257     
 -0.191962764866266       -1.57765654756803      -0.240373463334358     
 -7.252456955016159E-002 -0.411827929763950      -0.557249930195199     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.9041577574776        13.2266704777100        6.37618587904133     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -24.4312395502593       -6.29245559057960        6.80908737053136     
**************************************************
     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
--------------------------------------------------
  3.453278453030859E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06119056772295      -8.750653201266255E-002  0.231993313890362     
  3.552279642554240E-002   7.94129503429716      -0.193688108087660     
 -2.746717253652527E-002 -3.002192738358900E-002   7.89843612289139     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.88479498698174        7.38092351822631        5.78509255614968     
  7.217048774422405E-002   7.36410513800406        5.62255650107346     
   4.21971509546827        3.18350487624845        5.93829544072132     
   3.65831141689360        6.75400624424182        1.75656113200091     
 -4.398855847395466E-003   3.18186653534252        5.74081610914951     
   7.62983985227418        6.85322266621238        1.94538705545311     
   3.84695467129662        2.95420823385465        2.04379926498724     
   7.95927664454291        2.79785406458501        2.02622010867422     
   5.91290059641577       0.914219653324874        8.01451578474721     
   1.91872363280932        1.14373922704488        7.82813975516980     
   5.82445662910286        4.98744192375674        7.86702578364252     
   1.87482271532801        5.02661775982363        7.61114819740898     
   5.87567005790955        1.06939408425723        3.95428332299903     
   1.84677140090096        1.13823080112720        3.77426307168162     
   5.82901420194735        5.08604780062880        3.94804435926386     
   1.89442556605676        5.11433255695793        3.78547389214277     
   6.07640787858179       0.783327396560793        5.95658595280108     
   5.72021600380786        6.99605093732366       0.214732217247787     
   3.79155224812304        1.29869856174334        7.60549865177675     
   1.47577896919936        1.26308505397108        5.67926169365639     
   2.22666316739921        7.19864548372718        7.42335881319046     
   7.99633377174958       0.942227845743019       0.364262584362767     
   5.40955207885536        5.42582522049549        5.72994506831385     
   6.11391316762768        3.00416016897726        7.78097455498532     
   3.78509405084859        4.81569130469493       0.219162755045690     
   2.16462184959321        4.59154218349328        5.86825914044183     
   1.53790235673021        3.12346632835251       0.137163946776704     
  0.117015115839391        5.36873982320911        6.98945848555676     
   5.72505864684893        1.30865297161664        1.99112504020020     
   5.56337128910320        7.04960050026769        3.46674256298060     
   3.85329806641938        1.30933669836281        4.44973891695735     
   2.42311296980916       0.992360587766107        2.11346600204077     
   2.02663421367438        7.13094939717297        3.85873930245561     
   7.78590549622216       0.793684679277345        3.66068293784889     
   6.27943711513890        4.69423300708861        2.03768005355629     
   6.18915789020984        3.16204049139594        4.32120333526452     
   3.75808637298735        5.01571942894195        3.51639512332840     
   1.52586630750171        5.48160034292707        1.53556922349488     
   1.63113667016122        3.01671900253915        3.49513995739932     
  1.947665827166903E-002   5.43824649503309        3.90772538290649     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.411184954603     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.745180445639247      -0.803691040035430       -1.07566388867647     
 -0.611910342966318       -1.33977232586795      -0.387468417864017     
 -0.676946982852310      -0.119474702388923       0.378066167179184     
  0.247762112208660       0.897059946494547       0.400982288487421     
  0.126543256110992       0.703819269112775       0.155541441906498     
  0.447298446382025      -0.390371808940175       0.160962517717798     
  0.248348613952272       0.138078741005193      -0.725035919889043     
  -1.20445165490324       0.858714163031836       9.491133335146003E-002
 -0.217564475281369        1.42462087367338      -0.761442342435140     
 -0.870607895898244       0.283630963047832       0.221431917246954     
  0.730938694669552       0.130498770523072       3.981699218828339E-003
 -0.392877650484325       0.336925623575178       0.897273413605947     
 -0.336295432138888      -0.293229977324615       0.646279712613568     
 -7.466546967869581E-002 -0.632269119538520        2.43175970248697     
  0.965237260967398       0.466638208049130       -1.00072016667880     
  -1.21408801620284       0.248181851449412       7.773343450455537E-002
  0.295457876316638      -0.102296890740576       0.624712307569186     
 -4.611651824215419E-002 -0.618430099928729       0.185639375488976     
  5.881887475548078E-002  0.889913940476915      -0.160252591520579     
 -0.195923297375564       0.492825023570623       0.377360454416665     
 -0.374779431881153      -0.484515994667857      -0.162266821144797     
   1.06043499802854      -0.832188574028690       0.238365429044338     
  0.108847725257261      -0.506597819873159        1.13770831511620     
  7.191404525258286E-003  0.389247075832854       -1.08010130422698     
  9.566864079168054E-002 -0.482170832100354       0.225045309561483     
   1.02310071779436      -0.457812272905751       -1.44566157672690     
  0.507600784841888      -0.633400583958920      -8.312612048986226E-002
  -1.31366577443634       1.435477079771677E-002  0.807095169613511     
 -0.472080637963752       0.564229312586081       0.480081499635782     
  0.294762402315538      -0.564940114247928      -0.129026307916394     
   1.40361529607072       0.777410613012177      -0.735711816907636     
  0.374875500684755      -0.210429397740725       -2.69223265199164     
  0.518827534748366      -0.296643790151725       0.556114768229272     
 -0.123082389369257       7.894473166829855E-002  6.881916667141917E-002
 -0.212790016447932       0.457759934470044      -0.213990041864136     
 -0.513004687330052      -0.376349858599192       0.141045243274657     
  0.341593414562925       -1.24820715679268      -0.539838577404389     
 -0.126954618396067       1.489256851252466E-002  0.457059207351138     
  1.668724096409211E-002   1.32221829372891      -4.663899309431563E-002
 -0.664005545736590      -0.134939854366048       0.480448280230164     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.27437225690247       -13.4629352047891        19.4114580972437     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.7550666246121        19.0493056166704       -16.6675622805290     
**************************************************
     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
--------------------------------------------------
  3.453278453030859E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06346361087005      -8.351343377868270E-002  0.241035682373320     
  3.554572195227150E-002   7.94760408568367      -0.192311743799579     
 -2.746850100316927E-002 -3.002337941252767E-002   7.89881813559927     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.89192544639198        7.39510063511406        5.77777019588218     
  7.051700803783945E-002   7.37186509921694        5.63263322090743     
   4.23520895515286        3.19467534320832        5.94296207173737     
   3.66091250219150        6.77536837962864        1.77061740616492     
   8.05476257828264        3.11051954944192        5.98049427449393     
   7.62739819394582        6.85098785028203        1.94288278879418     
   3.85782916400121        2.96742822117365        2.03253145160326     
   7.96537619124058        2.81230356708182        2.04871966482375     
   5.92746665044000       0.911416425571065        8.01735332370225     
   1.91679322346495        1.12944073488199        7.83900206456515     
   5.82815286815000        4.98074305179673        7.86924055167187     
   1.87483655381101        5.04263855020694        7.62254947649068     
   5.88949575744472        1.07158723843954        3.97026390583664     
   1.85915925137465        1.12061555498198        3.79683961931531     
   5.84125988639551        5.10641665313931        3.93864072181904     
   1.87628066192530        5.15313189865763        3.77777585424544     
   6.10123193398537       0.739637426274761        5.94316192080400     
   5.73350310372871        7.01920545762829       0.197206016040235     
   3.79744176483192        1.28183512476620        7.61449651415835     
   1.49055543822830        1.24513987718114        5.69761858000815     
   2.16533143659377        7.18019302123971        7.42613994773454     
   8.00518355489626       0.938183485110217       0.351241950543023     
   5.38580461569779        5.40116348227953        5.80842717254643     
   6.13629241820865        3.02259789304852        7.77658998380854     
   3.85682589509990        4.79675934419491       0.223604942807510     
   2.15996707099401        4.58721528846778        5.82940438528101     
   1.53965171150840        3.11720233513563       9.706508176528263E-002
  0.155620443026706        5.37720949420480        6.98717092188967     
   5.71276853600032        1.29781944520814        2.01034860523061     
   5.58688187639688        7.03699062714850        3.49362955504435     
   3.87974463835040        1.28615029715491        4.41569443238171     
   2.42546971213877       0.988929169429930        2.09296066726297     
   2.00610591474656        7.15198039858258        3.86208825776303     
   7.82000557935495       0.813490952205670        3.69889283241340     
   6.30870647919769        4.71286900741520        2.04788195620195     
   6.18662262126003        3.17902346575020        4.34752021385448     
   3.75751952510518        4.98598952815746        3.52368118027533     
   1.53534858794194        5.48040553120076        1.53219532372067     
   1.61831621974330        3.01341747955919        3.50723327284780     
   8.06458191980118        5.36729837484725        4.19462702323345     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.642159633506     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.625537878908920      -0.897644044102365      -0.746837591854404     
 -0.564701233825312       -1.29974949405652      -0.351495425577772     
 -0.960268081400093      -8.029321064114137E-002  0.244029518209968     
  0.383603780204853       0.811289137567770       0.242112973080841     
  0.441454511652569       0.602340020822692       0.128327583839191     
  0.505911201495337      -2.525622223489237E-002  0.245812089533407     
  0.113301313112044      -3.867893839910502E-002 -0.554366661615076     
 -0.940022375635235       0.567036850243730      -4.932095397585394E-002
 -0.265596948956193        1.55505668932972      -0.700202403809721     
 -0.861980399225071       0.350378089783287       0.101577030821651     
  0.861351617654745       0.493240091563199      -2.501731953446709E-002
  0.186511640092087      -4.951401362406471E-002 -9.010501164392483E-002
 -0.244940233583100      -0.248103138445596       0.487666285842584     
 -3.595482019364092E-002 -3.551795113962933E-002   1.66489661780578     
  0.715825768548008       0.294357835327219       5.443226720220872E-002
 -0.912388041213653      -0.340009690598257       0.308169527174775     
  2.433915120961943E-002  0.198614170881356       0.683357618057044     
 -6.660027162039958E-002  -1.04960263680539       0.417317243268170     
  6.119137961060414E-002  0.794927019923990      -0.236592199424762     
 -3.581569839979711E-002  0.563794499625048       0.208927354465588     
  0.166040204093380      -0.330769703953652      -0.220163030669941     
  0.936769969713017      -0.708127460759659       0.460098073947917     
  0.322490459135241      -0.442877792633187       0.118014992349316     
  5.688642168063781E-003  0.179820040054805      -0.976291545041588     
 -0.836965399165740      -0.324357469083436       0.392361098821801     
   1.01465235708574      -0.226251015202900      -0.665117265825129     
  0.423298303873427      -0.546140524781771       0.237881697089093     
  -1.70624618309267      -4.462411449446519E-002  0.920499529637537     
 -0.265361133551492       0.601829883718866       0.452371657152827     
  0.141127809834838      -0.875019121179742      -0.284148330657196     
  0.932813278583953       0.827105598490647      -0.520220891967061     
  0.145162703760805      -0.160964816269608       -1.96015810110064     
  0.722789877053000      -0.495394492415932       0.419172401773725     
 -3.000495874789958E-002 -3.012797856471477E-002 -0.235987625907597     
 -0.168004655049440       0.405726984894292      -0.351977476370634     
 -0.476210912187033      -0.107499214739563      -1.733773724839797E-002
  0.219618883748727      -0.875200664379792      -0.650021333548648     
 -0.154164375540857      -1.158906203350217E-003  0.804055842168005     
  5.293255188424173E-002   1.11390123422737      -0.125688456306058     
 -0.530270363597456      -0.152947179937374       0.168984562688529     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.85959083717478       -14.1372647624687        3.88305544832840     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.7295869878694        18.8067946877057       -16.3598968921953     
**************************************************
     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
--------------------------------------------------
  3.453278453030859E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06564744747575      -7.803299190793449E-002  0.249742876777063     
  3.556877485785907E-002   7.95439916046274      -0.190355852837071     
 -2.746939830858968E-002 -3.002436017740338E-002   7.89907616396103     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.90021062289734        7.40773495454417        5.77006398518555     
  6.714401604833056E-002   7.37653910223008        5.64273461450879     
   4.24851883852699        3.20566701176929        5.94783351414546     
   3.66345135470211        6.80071289586033        1.78595114287529     
   8.05309493107877        3.12966831691434        5.98825990863608     
   7.62640763712880        6.85120872104842        1.94031888273346     
   3.87009678772984        2.98115654215475        2.02128124427250     
   7.96965315559992        2.82939705431352        2.07035494562871     
   5.94126222779692       0.917160255827446        8.01779748465717     
   1.91074033281324        1.11837431842496        7.85055081460863     
   5.83707807753490        4.97791399662693        7.87101362270502     
   1.87474941859883        5.05945286995773        7.63451856962301     
   5.90399040129108        1.07281912921974        3.98669164945164     
   1.87083540145706        1.10181510217626        3.82740374260189     
   5.85769919536286        5.12778205035584        3.93028573506395     
   1.85378196405911        5.19029163533055        3.77049166057524     
   6.12783688111790       0.699721191467267        5.93792778265205     
   5.74112250595249        7.03208677941414       0.187480202211879     
   3.80755794838914        1.27580696382711        7.62073950876825     
   1.50438171839876        1.23973376787548        5.71777095598025     
   2.10779046140676        7.15402704902625        7.42659541832397     
   8.01876562775893       0.923701857930880       0.343452664939056     
   5.36614950218870        5.37428353346165        5.88982622936895     
   6.15515741638618        3.04289763240617        7.75708404407487     
   3.91739554243753        4.76990949367854       0.233236009045254     
   2.17107697907650        4.58278221265003        5.77980025264999     
   1.54800123177264        3.10179726059545       5.637834343029808E-002
  0.167048597858026        5.38743160404627        6.99615644326254     
   5.69178730168160        1.29923104124535        2.03954441537908     
   5.60909591578004        7.01335979877473        3.51892936669328     
   3.91793293664694        1.27152277308879        4.37289411709369     
   2.43154775992953       0.982123960107095        2.04483686631239     
   1.99758702331602        7.16864470714104        3.87199542180812     
   7.85668203525507       0.837997650214886        3.73200029128417     
   6.33621202066541        4.73966986334247        2.05146628329726     
   6.17546389750281        3.19258476171800        4.37393841080038     
   3.75473644412642        4.94450395852877        3.52170411586657     
   1.53918676141116        5.47956796305722        1.53704302267130     
   1.60288727182325        3.02420623657878        3.51796270098759     
   8.04191079942045        5.38894295013000        4.25558295971423     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.750771583756     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.526979676716836      -0.898235481619776      -0.407632333472048     
 -0.455589605176042       -1.26266060828449      -0.245589714885155     
  -1.24881042781184      -0.106159893365439       0.102480291504469     
  0.494063244313271       0.716595950769672       7.929358241655417E-002
  0.709693596481495       0.552022892579175       6.872912484132734E-002
  0.580901396338604       0.293810696446039       0.225746996083598     
 -6.635906106358534E-002 -0.241419971392086      -0.394894514271038     
 -0.629200203486441       0.292135984001213      -0.152366253016163     
 -0.349768740207880        1.52380700991787      -0.546046023107941     
 -0.683963148953409       0.317973767440815      -3.079485297093986E-002
   1.02668267866708       0.784158549899146       4.010087205002375E-003
  0.489538416057633      -0.379422274543754      -0.905815291840312     
 -0.112017389502267      -0.196443558775832       0.325633160135621     
  5.859891408048430E-002  0.726024911529650       0.468772510569078     
  0.445053821466170      -8.670436763418016E-002  0.764959771672775     
 -0.518958559707060      -0.974359014984734       0.500613058286402     
 -0.249911576110461       0.446666759009471       0.652184850391425     
 -7.898475594999363E-002  -1.39343922419133       0.617016380905531     
 -1.312998579322162E-002  0.604070749795976      -0.372512388919834     
  0.145070856858688       0.503557959700846       6.855755781075651E-002
  0.673776749697468       2.100627295340287E-002 -0.278522448187540     
  0.714038085344820      -0.555359845045982       0.655935564464018     
  0.481445297486563      -0.235186888625353      -0.565182120483952     
  4.303896085156064E-002  0.178378404549924      -0.795685435842749     
  -1.53655605622569      -0.162959404553992       0.570575487181555     
  0.776368592060152       6.838018014862816E-002  0.121209836099742     
  0.276737848049607      -0.429017181888754       0.530399154549163     
  -1.81523548603489      -0.196263764072944       0.945830619607847     
  3.293382895226948E-002  0.556020588322504       0.247202002504148     
 -6.294672531020238E-003 -0.925225508842880      -0.390787541912613     
  0.362646874866094       0.725315668661158      -0.238355715957162     
 -0.197595630483657      -0.103178759172889      -0.776612264278654     
  0.870300884000885      -0.641080891901132       0.327478902721881     
 -1.930148576424580E-002 -0.138327377882650      -0.441769491543859     
 -9.731861993321013E-002  0.263449567150201      -0.567053418419224     
 -0.331346975870157       0.213228608917481      -0.181434084807476     
  0.169068849691346      -0.408174888050830      -0.673599178281429     
 -0.178743346845939      -2.218822584836319E-002   1.05499330951043     
  5.475890935667761E-002  0.725083583485935      -0.223463431442631     
 -0.390349085049849      -0.181061511813457      -0.141891292508177     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.5154755802348       -13.2450295103361       -8.63983593357664     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.9839088747838        18.8729809930897       -16.2219403549588     
**************************************************
     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
--------------------------------------------------
  3.453278453030859E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11536244048615       0.241060754112970      -1.318882423005409E-002
  3.423493922122479E-002   7.91916905414442       0.150373807269144     
 -2.715230776009698E-002 -2.967777665411064E-002   7.80789388293513     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.32266808659195        7.24143347887660        6.05853120801249     
  0.380895330417541        7.40560007568248        5.77073865572464     
   4.22859202834823        3.33513013164618        5.71586950572093     
   4.01756729454448        7.04794654362316        1.88547227459558     
  8.832557693259772E-002   3.41623479145472        5.84021638724031     
   7.97867609123351        7.29245265881702        2.03463206026494     
   3.62519341298138        3.09520271548318        1.96473464116422     
   7.92061987859592        3.04752495276872        1.82053040556257     
   6.02627073236415        1.26774038809744        7.78478496564665     
   2.10815090830262        1.27027890719445        7.79132611155780     
   6.11270337412713        5.18685370093074        7.86042092920650     
   2.12753972419595        5.15618549214674        7.65515777020688     
   6.09454696759017        1.32974658657227        3.84979162225579     
   2.04456305585427        1.33152824618594        3.89747369221655     
   6.05277408817329        5.27485112714190        3.90776896148895     
   2.08834858796280        5.26666209966530        3.82857005759095     
   6.26425655511941       0.875113893561540        5.82902772067977     
   6.07373425240672        7.08867109015077       0.293319421350775     
   4.09825915854531        1.44902507999169        7.36863021690635     
   1.70561913231111        1.55088598392058        5.71590006552318     
   2.37993222963357        7.15717266838355        7.38268049695109     
  0.168310974388752       0.879293732579070       0.175213305784028     
   5.82058188579038        5.21546421879860        5.82955101074308     
   6.44690949124004        3.31083209325942        7.56355350167271     
   4.08132729802692        5.11488326672314       0.256797537394732     
   2.48568934328230        4.71367540101405        5.55871659163394     
   1.80739806749263        3.25234892933236       0.424267277859895     
  0.255423953171358        5.34198152522273        7.16863090619319     
   6.12042751554516        1.41820534214731        1.88705651674970     
   5.86108354204833        7.21966125344220        3.75608144397691     
   4.23688398707807        1.67601213841265        4.11280957284265     
   2.44440235280238        1.02353901606460        1.89334927946021     
   2.29032410653133        7.14504740641729        4.44838703694288     
   8.08393043499627        1.18779077261208        3.59783481652963     
   6.54487796249874        5.18219272655984        2.08471767298218     
   6.51863923660800        3.27832624427340        4.12599105020503     
   3.81151859305063        4.98703215059829        3.30345871446877     
   1.92922268288803        5.82761108220729        1.90957887628759     
   1.70736125251034        3.21559718513756        3.40253784782609     
  0.216114067623544        5.49459839546325        4.43908492701151     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.171302346040     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.008380449063863E-002  0.253221035908583      -0.938964556793000     
  -1.03044929399450      -0.832563237167437        1.98594418006174     
  0.821833499988832      -0.577511088300909       0.918790514643524     
 -4.941793355425857E-002 -0.376907851436268       0.461782806372992     
  0.198416942015920       0.203955591980775      -0.500656119812988     
  2.169608434036516E-002 -0.429699783807457      -0.371472520255034     
   1.33315069927104       0.689188020066548      -0.792659755866814     
  0.344765144760552       0.781150227429045       0.589478479461577     
   1.27544833622199      -0.320647473104160       -1.37726633676119     
 -0.754662423041490       -1.01401798471961       -1.60469029950579     
  0.610344709393651      -4.059696802554699E-002 -5.854842071963566E-002
 -0.772076946884773       0.781951598066006       0.434755212875993     
  0.623723803706412      -0.326540279635656       0.799824868840105     
  0.380118831794542       -1.08967852574206      -0.925266471322776     
   1.06238852886536      -0.186600182128749       0.194985026182415     
  -1.98236155461945       0.322584045210872       0.165115880849026     
 -0.197673441081475       0.585682474067638       0.111640592071810     
 -0.808997037558050       0.412912468560257       0.204133621610187     
 -0.779501429272523       0.159446896568247       0.619019103297978     
  0.404390203229352       0.672784496116920        1.46243047949577     
  0.488504728421294      -0.568231431420476       0.200321320316481     
 -0.186533569985224       0.180354237301494       0.441340426531985     
 -0.680210658629481       0.643329174598131      -0.106010694938425     
 -3.079578613280648E-002  0.262629520218122       0.354254248781475     
 -0.553850323618981      -0.500840746471356      -0.135604471500469     
 -5.886623276568796E-002 -0.127734577855616       0.950978813273709     
  6.944457250891629E-002  0.946709083264814      -0.648351694016766     
  0.332318773541563      -0.126170293209205        1.28795913223640     
  -1.17955750789415       0.305663559403219      -0.378264119498349     
 -0.607173208075580      -0.196997120091064      -0.232303134757975     
 -0.282447356628206      -0.326290488378538      -0.673578521017967     
  4.255248728390191E-002 -0.452716439047060       0.489483478493714     
   1.33775707434150       0.566857221948712       -1.17054373002646     
 -0.580155836445309      -0.555701126462086      -0.427374275658878     
  0.324766080476055      -0.512935343429001       -1.11573622447547     
 -0.723279900123610       0.662063549308684      -0.318057074180491     
   2.40257001430867      -1.124696947342503E-002  0.644786080139196     
 -0.967862039545370      -6.202966527090876E-003   1.09052819806874     
  7.435604738469163E-002  0.692817547869151       0.116411669128321     
  1.337296932535425E-002 -0.562380655893698       -1.75919949831889     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.27470360819359        23.0861757772202        44.7243822385456     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.14011619714725       0.671353016742830        2.10928783564712     
**************************************************
     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
--------------------------------------------------
  3.453278453030859E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11817328448912       0.225815795305669      -2.865353310516105E-002
  3.425299902534229E-002   7.92148352951513       0.148090528198603     
 -2.717409888867159E-002 -2.970159460184321E-002   7.81416012081911     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.33156985851975        7.24084633319482        6.05344401153747     
  0.388691212111337        7.42753481859412        5.77754022081364     
   4.25223964236701        3.32471898880466        5.72357813459889     
   4.01560522008475        7.03680098892299        1.87053458476503     
  7.815764874757099E-002   3.41937828809753        5.83208767941125     
   7.98844195814066        7.26837321661484        2.02537843341251     
   3.63012429014830        3.09484758883869        1.95867599369142     
   7.92802040402306        3.03516486144080        1.81102135758095     
   6.03496096383592        1.25223291072248        7.76633012513776     
   2.12119468253612        1.26826667030072        7.81727548864739     
   6.09133793108910        5.18119448974963        7.85019297156367     
   2.11170790775878        5.16391651180146        7.65966702986604     
   6.09541836049095        1.31397046861086        3.84627363035376     
   2.05010074074897        1.31137342081299        3.87993760682670     
   6.05932907944303        5.25280461368345        3.89323063570610     
   2.09557255289253        5.24806766729317        3.83282744174889     
   6.24911954760451       0.829254892703116        5.84583299414111     
   6.10661062924117        7.07800602873703       0.299993977627428     
   4.11535993524629        1.45781125558642        7.40168111486865     
   1.74915832071007        1.55616366199526        5.72052378313130     
   2.43408722005009        7.15863936592859        7.41241350535302     
  0.185460425449335       0.891017846059747       0.154722733860918     
   5.85131384070186        5.23599669864973        5.76865591986973     
   6.43744550789292        3.31383132877451        7.56079872094373     
   4.04126668310879        5.08247647511949       0.283322205513378     
   2.46886737902082        4.70866605597124        5.56718488524798     
   1.82323399175617        3.20114904555719       0.412616778020718     
  0.244500338181258        5.31706286226170        7.13035331942508     
   6.14305017048574        1.39376767601870        1.87544370160361     
   5.87444802662102        7.23173231132865        3.74628109704802     
   4.23805289603620        1.70535333647507        4.08172391126979     
   2.43151890390844       0.978588375648723        1.90261133304086     
   2.31101514250484        7.19724506035350        4.42004630190068     
   8.07022443040298        1.17663407539600        3.58820037032712     
   6.55310372657308        5.18936445226414        2.05588836463531     
   6.48941435024989        3.30294229419629        4.08350971744036     
   3.82719854123504        4.95817515946049        3.33707980306698     
   1.92702763907315        5.83491927110594        1.92355730376671     
   1.71617456118489        3.19872934769526        3.40144947984882     
  0.215590150110371        5.47811304596715        4.39198182780709     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.350337202995     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.393148299345832E-002  0.226106206899677       -1.14833189714591     
 -0.830240045455693       -1.08087020791084        1.67862124261130     
  0.445465795257835      -0.397549850741021       0.722436792895289     
  7.468237971896551E-002 -0.349354856248487       0.675248322512136     
  0.372106061000484       6.968160236417244E-002 -0.574840278335129     
 -0.120897764811941      -0.309068055291336      -0.234995581352246     
   1.39840525430237       0.568731732560307      -0.661289767373365     
  0.200498894566661       0.778090695059751       0.491877526137237     
   1.36244286119356      -0.322358028859753      -0.818685049370630     
 -0.767146144400770       -1.21898143834900       -1.89607237021211     
  0.779315416541737      -2.593769751394605E-002  2.717511347429466E-003
 -0.620849349406646       0.424789991113040       0.345870240961903     
  0.498665948834414      -0.186710223620372       0.469711770205408     
  0.405648024457616      -0.927658381818943      -0.542209453020883     
   1.02702217198409       0.275832159900661      -0.385515776983912     
  -2.00443246640107       0.521792987860266       5.020089176888738E-002
 -9.179043972457833E-002  0.788631596808262      -8.415880983706078E-002
 -0.985418204378999       0.481631738757867       3.843605621924170E-002
 -0.859301011462387       0.104897617032928       0.549844856833115     
  0.234986486939783       0.571749770208276        1.21027530823831     
  0.142480597780407      -0.373343847040306       0.141144023568857     
 -0.212303817236962       8.445136725632037E-002  0.390221284171752     
 -0.940650881642608       0.441329512641071       0.804763872465972     
 -4.065570068306174E-002  5.931500238974769E-002  0.170152161441072     
 -0.208984277757957      -0.419094681299426      -0.342776888794706     
  0.166842762865625      -0.185950452935528        1.14360318683646     
 -0.115035657820294        1.35969341430113      -0.502324041722743     
  0.591049310018209       0.183951248866408        1.47334779138578     
  -1.15103141295998       0.400535843791778      -0.645429224006332     
 -0.649699105518384      -0.403371445930553      -0.224417101117157     
 -0.144668135750607      -0.428873497101040      -0.498105736775836     
  8.759570755109695E-002 -0.204588212484551       0.406441581495935     
   1.07938321844865       0.252430777950718      -0.837590150574967     
 -0.450877259598383      -0.478726089887649      -0.174885044915535     
  0.257548837152765      -0.645361288348174      -0.981263578074203     
 -0.473345379455741       0.151383443440260      -0.115791814196719     
   2.32017015299470       0.106099513525123       0.457355835545417     
 -0.869957333541108      -0.246917733172287       0.814944422001255     
  8.490385065124065E-004  0.529940020751600       4.861676455252954E-002
  0.110398204369900      -0.203072553845928       -1.41462720001000     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.98243185636500        20.1986661349538        42.4554518421157     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.24980718539868      -0.267557847002477        2.24329417953499     
**************************************************
     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
--------------------------------------------------
  3.443717866534617E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84913805557127      -5.237813628000931E-002 -0.175941716951988     
  3.614353547309138E-002   8.05778803561831      -0.225321474748038     
 -2.761033290151120E-002 -3.017840326834630E-002   7.93960319283963     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.37968743839068        7.02181010622400        5.90709417622610     
  0.457615925642359        6.84049348983658        6.07416662350838     
   4.15636992507035        2.97904721592802        5.90505153617533     
   4.40695110451183        7.05867781301107        1.83281762141505     
  0.352815246101448        2.72229590498296        6.19408636863945     
  0.476609351719015        6.68474848869581        2.18416001348757     
   4.33211742782006        2.88740768525760        1.87629710078915     
  0.355312927371411        2.72257423542204        2.33847777452054     
   6.39135859705756       0.868934001423842       3.930787658240602E-002
   2.37138918950494       0.797829842139139       0.142148369322227     
   6.32802998937084        4.76182009294632      -5.086612419844258E-002
   2.34052141703751        4.96735570947774       5.702871070227919E-002
   6.25047432630869       0.781575242001639        3.95821524338770     
   2.38823653152549       0.780105665315150        4.20107267897406     
   6.28109416419521        4.79993189933733        3.91876897419963     
   2.43322257334638        4.80021733795469        3.90237707417188     
   6.44974595985691       0.805247831541009        6.13263732196724     
   6.46092190282524        7.03185376366155       5.001031334542057E-002
   4.31894436867685       0.754819740442446       4.061561488450741E-002
   2.17924954024594       0.415835297659149        6.16208580368566     
   2.21837657984759        6.92575434404830       0.325422771767751     
  0.496992760503653        1.14803903524194       0.295771169520176     
   6.00280770942793        4.90450178809651        5.87315619368805     
   6.17461291466035        2.65312142166083      -0.129135196701856     
   4.20252032646045        5.00572167066786       0.487447518581256     
   2.79268152990989        5.14147385977087        5.78593066815991     
   2.63729635980427        2.74159925808092        7.72072756942392     
  0.387637769887905        4.83650566386599        7.56572394268327     
   6.02957297825847        1.05396774046262        1.99444379883963     
   5.84543899248043        7.01378555131309        3.88573040332694     
   4.35592568990303        1.02110469163764        4.28168709614784     
   2.78398149889744        1.10313272950568        2.14894524476832     
   2.61824755403119        6.68586114299916        3.51062041777222     
  0.373000849623494       0.377721280757149        4.07321355124388     
   6.72523537580885        4.65808767820870        1.86296582207379     
   6.75950727454528        2.65999747202054        4.01178800818616     
   4.32125295362724        4.54861902640878        3.65591480120383     
   1.83740102433942        4.57988342677883        2.11946343223486     
   1.97682045950495        2.81364973205151        4.47193428131597     
  0.426647124311356        5.16119570021081        4.53854305996919     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.600744350792     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.523626981010685      -0.261473951148537      -0.583659977156718     
 -0.786383808090001      -0.155909132858582       0.159928044296155     
  0.733106379324777       2.604921183047658E-002  0.166979682352404     
 -0.211832049081120       0.360428982402269       8.200589697685096E-002
 -0.354752627531238       0.497121751146884       0.132222917449047     
 -2.745348991919903E-002 -0.187266568792305      -0.262883328283486     
  0.172701066611370      -0.565058985886406      -0.612336893510494     
  0.182895285205637      -0.212437603837084      -0.269001773359690     
 -0.973436398541951      -0.790224878133298       0.841524622213097     
  0.808472119364082       0.837452477213171       0.883531023170937     
 -0.304949286060987       0.589904017003753      -0.545700214272231     
 -0.115779201682536      -0.894447280108273      -0.205620554443941     
  0.429779893444175       0.162419753991546        1.45204100328452     
 -0.246980126081397      -0.349229082628164       -1.08977098212677     
  0.468827510319012       0.192826652771139       0.255722013479968     
  -1.12567470948010       0.746838902656674        1.57490023351370     
  0.365236041385984      -0.930266077327968      -0.979458919798306     
  0.159386863427007      -0.467385350708829      -8.350749377397902E-002
  0.523013437896576       -1.12484213455928      -0.823534216417598     
  0.379430919303916      -3.044785563560803E-002 -0.121415895236745     
 -0.268377346820417      -0.599735546993574       3.430047057184131E-002
 -0.830761772426259       3.003651886725113E-002  0.564361147931564     
 -0.900972061373901      -0.152343060296190       0.694278546758498     
 -0.378465300685119        2.22324499846406       0.137488161707824     
  0.440132309669175       1.157153727355353E-002 -0.342331696425135     
  0.431734974191536       0.132791502770497       0.623080468254369     
 -0.394050913741697        1.40757639913264      -0.203997692367945     
   1.43436050353708      -0.303290848246994       0.111813373600138     
  0.514617675169700      -0.194669727362781      -0.195366511016827     
  0.426287500811122      -0.816446119565532      -0.589053053892300     
 -8.922571205237551E-002  0.885142676312372       0.774994460359146     
  -1.16094463278255       2.508413793934140E-002 -6.591827082824807E-002
  0.109015195808551       0.861112798558609       0.118172211327123     
 -0.313409465945205       1.106347587646436E-002 -0.563011766149927     
 -0.150734525356939       0.211242420977531        1.06724872560008     
 -0.465476197964483       0.102390978413926       0.306171923592443     
  0.333518649870787      -0.948046798506133      -0.400275863019208     
  0.196199340996542      -0.563858332442159      -6.862962992261715E-002
  0.695572721164697       0.282116015908402      -0.539191009688233     
 -0.227806467453726      -4.856440683104614E-002  -1.42379394905540     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.19445078918925       -17.2216051301459        1.44208726760417     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.179674320458093        21.9291945026365        9.52088100548224     
**************************************************
     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
--------------------------------------------------
  3.443717866534617E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85253017811631      -5.211030621788699E-002 -0.186244631121657     
  3.617557818860966E-002   8.05148249645851      -0.242576194155343     
 -2.760905754190498E-002 -3.017700928599968E-002   7.93923645154691     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.37109663784402        7.03104600264327        5.88500033797853     
  0.454153218278581        6.84176092759768        6.06356007701370     
   4.15679201078745        2.97089388233848        5.91461812448190     
   4.41149402555281        7.05982084647563        1.81558063879893     
  0.346222056263851        2.72176240102996        6.18093753493381     
  0.486089058391479        6.66810096399950        2.16580085866358     
   4.34879036359104        2.87685359342157        1.86575352711589     
  0.355892136604299        2.71213032717996        2.34027656338370     
   6.38748564714084       0.866260432475749       1.535634524794682E-002
   2.38762917831098       0.807361964225878       0.151845843121666     
   6.34196188206463        4.78018450545459      -3.468155972170837E-002
   2.31384561651304        4.96258308876616       4.641532682533579E-002
   6.25054602751409       0.750512705202822        3.94380547414302     
   2.41187789299422       0.783602491096249        4.18395523344239     
   6.27656250171024        4.81735218267597        3.88219104164582     
   2.41857960927073        4.80739289982411        3.89496257975045     
   6.45646699714105       0.774048803157734        6.13490192083384     
   6.47247935654588        7.02858471630961       2.014873400182603E-002
   4.30839375207222       0.747808786426934       2.928014177489264E-002
   2.18597068645832       0.399390728251834        6.18657341058747     
   2.25976444445516        6.93176550589849       0.350416465389160     
  0.490362534725585        1.15412346788994       0.281664293558195     
   6.00316425094674        4.93994431217176        5.85466284638695     
   6.18364659271113        2.64505490165448      -0.146649327660610     
   4.18015119715050        5.03474432872929       0.500471801178158     
   2.84061869366698        5.12072918803179        5.82777657146041     
   2.60556958525181        2.69616725059707        7.76183307166567     
  0.421232803087250        4.82624338116245        7.52185134921779     
   6.01533836625334        1.10124885749176        1.99454476552020     
   5.85586071748662        6.97407118114017        3.85978936280378     
   4.36785600434610        1.02183223105147        4.29347045908871     
   2.78392378748038        1.06640640732031        2.14306461100656     
   2.63198714283826        6.68632923032103        3.52707481674834     
  0.381743508534695       0.386524264096404        4.02295410243927     
   6.74631998970969        4.65116086414120        1.87200251920480     
   6.72791838858837        2.60679908802773        3.96226686850527     
   4.34846620991146        4.56479790168966        3.63110586910105     
   1.86978546997283        4.54961783971016        2.10839915589872     
   1.92749361319699        2.78186336427258        4.45709498759176     
  0.384184203146851        5.15048650962640        4.47893687616706     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.595504189099     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.665585593365507      -0.558683374357751      -0.589556412485116     
 -0.919188129437622      -0.255211820735295      -4.671840440110545E-002
  0.826821544069977       0.244750534693690       6.867714130163066E-002
 -0.243963931078626       0.190492439735431       8.734923169926530E-002
 -0.561360017263734       0.358139726781001       8.812492120923456E-002
  7.038252094410287E-005 -6.081395685120587E-002 -0.115132834889712     
  0.100063899812553      -0.255259898851787      -0.411236649321780     
  0.111447996666530      -0.327569937634529      -0.231241651498243     
 -0.798558649071452      -0.794971848881675        1.42361822489200     
  0.369363003858973       0.561310202905922       0.942195394322478     
 -0.447116086573235       0.489670869841466      -0.993271919577825     
  0.626590531573326      -0.758519125029540      -2.563845954463040E-002
  0.599513041588178       0.341003729316836        1.32200385621391     
 -0.522581270882690      -0.498584728113815      -0.879007961329028     
  0.394203474745912       6.624892473278290E-002  0.665596784524100     
 -0.572278903076099       0.420521986986831        1.57784611375913     
  0.387814003987204      -0.892793751162927       -1.40986192193316     
  0.206158540084933      -0.569181626776492       8.757410815987755E-002
  0.546747683771985       -1.00156994328928      -0.802268646265959     
  0.286941173450358       2.669176329885100E-002 -0.302547697343959     
 -0.576478309106682      -0.146128365345078      -0.176173149792674     
 -0.435311359943001      -0.121298187141410       0.576392822458163     
 -0.795874253882096      -0.349578911757096       0.488187135695954     
 -0.507695636529636        2.52160529665739      -1.194362288875811E-002
  0.290985931530883      -0.346109618365179      -0.440560907229058     
 -3.500947634157877E-002 -5.761151679605852E-002  0.365633285595912     
 -0.159733336154761        1.27624808271421      -0.424617178409974     
   1.19236387792352      -0.160507299291307       0.227080447008929     
  0.478426208515552      -0.596022703905393      -0.568541152601566     
  0.403273350558148      -0.449786116285057      -0.642185265173648     
 -0.251645380718270       0.815481428606461       0.786894212634367     
  -1.02197493290607       0.203151855049915      -0.124490447767693     
  8.908414466029661E-003  0.921466788247312       0.132481864627841     
 -0.319274286039173      -0.147362911294746      -0.372996560472809     
 -0.146574245542479       0.223067920008430        1.00175422823584     
 -0.282189084252115       0.554478878561459       0.759673665294143     
  0.157535323703814       -1.10567949270512      -0.332625426592364     
  8.959255963494156E-004 -0.357824646552701      -0.303560165783556     
  0.965100148159443       0.468183436428024      -0.440163138082943     
 -1.404725985574645E-002  0.156592527986206       -1.00121988989879     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.522355044260935       -14.1836541212943        2.26226107312375     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.04790597777213        24.3474514093829        10.3625825887489     
**************************************************
     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
--------------------------------------------------
  3.443717866534617E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95017368512194       1.255801820670227E-002  4.553622060033181E-002
  3.507947056489891E-002   7.95613294766308      -4.677509606556350E-002
 -2.796177965973978E-002 -3.056253851382275E-002   8.04066491548228     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.43731871203793        6.86260545072669        6.03028269769066     
  0.434180344850176        6.58337553082318        6.73902716594171     
   4.44910389010162        2.98736844615918        6.17844803609906     
   4.32609430970283        7.15051189459445        2.18383257245178     
  0.529346518597241        2.61171442521616        6.70150632260683     
  0.311254536422716        6.59598685498273        2.55115764932173     
   4.42756309830462        3.13805715997321        2.29411577135915     
  0.494743445582392        2.71783891255216        2.62240146285357     
   6.36223074473035       0.816592348254560       0.534449251724247     
   2.54237155875700       0.788536203067186       0.293489366110770     
   6.31290285200211        4.76415242977994       0.419856104854764     
   2.46120674938684        4.77910848947679       0.303622896807018     
   6.35359932486134       0.818970732863430        4.45648941936642     
   2.40773810985106       0.774288767903768        4.31738369167379     
   6.47416878124016        4.88014079835144        4.51398855294536     
   2.46304211624336        4.81744380414079        4.38760384419682     
   6.67241495456796       0.458658925347368        6.60827292064127     
   6.74044707216955        6.87046444130350       0.811498157416268     
   4.39775565305556       0.408115152306370       9.006782983914252E-002
   1.89839592989561       0.348496564323812        6.56773640908267     
   2.11819113828246        6.69812150205936       0.767857708009677     
  0.584024998074605        1.22702614775076       0.604955591457066     
   6.03113097587999        5.13589814957330        6.37522681248675     
   6.01000129018562        2.89622803209731       0.214805859854047     
   4.43132239576712        5.21668730112100       0.827744142565403     
   2.74125438369311        5.01101021880063        6.18394750093483     
   2.89929245006776        2.90662874987161        7.85712570965372     
  0.592274135275924        4.48055652522801       8.257583135667085E-002
   6.03051371568075        1.18922544886711        2.30741508053074     
   6.15396362410212        6.81757520103063        4.13840541534414     
   4.42820163905744        1.10447762258000        4.83897588255794     
   2.88001315358338        1.41961693262443        2.22849019924170     
   2.69971800783741        6.89121189025835        3.78528814733372     
  0.462218538405328       0.386481352439365        3.89021118308691     
   6.65273801983848        4.41040322240524        2.48214809733705     
   6.76041051757829        2.75079324642430        4.71842552492874     
   4.43662896109874        4.60023547662104        4.48821820805083     
   2.29311564382537        4.53142444884579        2.47719613531567     
   2.06622717299799        2.68928289799333        4.67600832622318     
  0.304228343314904        5.35496436052301        4.64869085777553     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.231111656147     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.123874096637996       0.158288784335621       0.984708965875853     
 -0.584236956928894       0.749483935041647       3.485981410932920E-002
  0.354857986357528      -3.494972980368003E-002   1.15112985880660     
  0.625702849878572      -0.502202297752650      -0.542287863298797     
 -0.306715085499110      -0.996289082473853      -0.758019162939616     
   1.05063887822226      -0.774351043237622       -1.19332354720652     
  0.241446662306240      -0.116503740494469      -0.206178686878018     
  4.878808118468987E-002 -0.400741933412013      -0.402722895793140     
  0.591338726496632       0.593588654443741       -2.08856428455951     
  -1.17206879181770       0.854382658171614        1.10211533233691     
  0.606014603678095       0.910030166373000       0.315848107107420     
   1.27366064040507       0.902770931473059       0.909213448419872     
   1.26891030239406       0.125656507571871       9.088545427020239E-002
 -0.591455692260166       0.672768035034440       0.174544314339419     
  -1.28692747078812       -1.04540570647819      -0.797528542784761     
 -0.662730467040532       2.203837976403815E-002 -0.913981695678177     
  0.130551088060767       0.169514559906253      -3.234496115818442E-002
 -4.355916571064326E-002  -1.49941411779782      -0.324849125909964     
 -0.652184367883932      -0.346538455171107      -0.531898835860359     
   1.24133208097989       0.434826022965971       -1.13648912796332     
 -0.156765875690136      -0.636853899424455      -0.460843574432560     
  0.125556797522219       0.574778093147065       0.559259335225697     
  0.941130990559156      -0.233714294582456        1.17657890484568     
  0.190911102789278       0.202166884729267      -0.613507013177090     
 -0.705298921085841      -0.719799917483587      -0.538830153080769     
 -0.598965398621782        1.10446920424540        1.17471870828587     
 -0.883836039683943       0.404392748587391       0.750879368345427     
 -0.882956702749978       9.265289363336282E-002 -1.717489771575292E-002
 -7.665006361485674E-002 -0.116295228564210        1.23285911781686     
  -1.08883736392620        1.41091737585260      -0.337755115922678     
 -0.363858439760989      -0.915809683870535      -0.680234203031516     
 -0.359890840729736       -1.09091573577846      -5.837814748111587E-002
  0.250677882602333       1.630412077330496E-002   1.42644338801008     
 -0.472445582348023        2.24660172379590       0.875426035229438     
  0.384012533129878       0.513640471630926       0.444054876584098     
  9.386420506889702E-002 -0.606286774643220       0.212960195673381     
  0.597307220784862      -0.156314433087547       -2.07053337129747     
 -0.676212510257111      -0.889872158781695       0.816357329996290     
 -8.413110802279247E-002 -6.247210514895330E-002  8.781942410300697E-002
   1.76165324990956       -1.00884787227443       0.158658758955464     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.56976897162093       -4.96252980219134        16.3847894426369     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.75027286754254       -24.1458647667279       -8.40725671820905     
**************************************************
     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
--------------------------------------------------
  3.443717866534617E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87993783629743      -0.142179119702487      -0.100262521049644     
  3.533415758471405E-002   8.08185402448702       3.906274366718344E-002
 -2.816408578186617E-002 -3.078366137147028E-002   8.09883988680607     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.38249465116928        6.90754994419235        6.44421933730691     
  0.411209938485744        6.56121368998714        6.91224042498965     
   4.59484007488250        2.83928947340469        6.45635169634580     
   4.44101482489423        6.95663450818957        2.45535782858719     
  0.590113056543338        2.46761808635286        6.96811061530081     
  0.433921149804278        6.60555549525333        2.88571074852518     
   4.45466252162339        2.79116870696607        2.44300796538082     
  0.521475271092912        2.48526314075328        3.08255399083062     
   6.46049564616911       0.631632176732376       0.573104896363905     
   2.48376142103546       0.648290440619282       0.624009287649601     
   6.53461110009934        4.74104810159913       0.466836170212098     
   2.67186296133637        4.71389318774994       0.716108012996097     
   6.43335470342785       0.477244779594154        4.69183370716524     
   2.51143534006440       0.725105050038619        4.63090929087706     
   6.43373195250840        4.71949930761601        4.66880588857558     
   2.51217700268741        4.72819397259093        4.78585954615521     
   6.53225536811061       0.240934772342389        6.74351355108103     
   6.76117914812869        6.69519317697134       0.958700472885950     
   4.28774640850247       0.329080753757741       0.385741574833677     
   2.09388799735014       9.787175967505470E-002   6.87195853914719     
   2.25697997495058        6.56553117725403        1.18015602321428     
  0.540878979906883       0.974262496192078       0.924081845556672     
   6.29817839867501        5.10378211313056        6.53349231149217     
   6.26138273363870        2.74158616040466       0.239502058710742     
   4.50969493299781        5.00551210413747        1.07847348254943     
   2.98733756983060        4.90633462576652        6.60373230821527     
   3.05416148376912        2.71678985789111       0.247701545247372     
  0.924485778145404        4.47235910261043       1.831299046130633E-002
   6.13389629677626       0.959007014515366        2.56563407229937     
   6.23634450934281        6.82375069776758        4.55094772606806     
   4.50999992888111       0.905686237074239        4.92085588691451     
   2.71783258171177        1.18471236433406        2.50353262190786     
   2.85213505607181        6.86708907724372        4.32659238997626     
  0.506417923910451       0.485262891455935        4.40371848915823     
   6.87921450914901        4.56822020643933        2.73536394279299     
   6.77092221071445        2.40198341398252        4.87893857012564     
   4.54368491032370        4.31695026991076        4.54211218923222     
   2.09699680119743        4.28711633166978        2.74487361278089     
   2.24752767270821        2.70292710930265        5.21149074459776     
  0.515873164100770        5.17047938969792        4.91675315237413     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.345783788267     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.438157107213431E-002 -0.193855624960075       0.572510914941357     
  0.894289802602038       0.478024379270732       0.107684840362118     
 -0.416483659090693      -0.216041539402487       0.729325468178870     
  9.363460209871827E-002 -0.186009270672917      -5.389875609944580E-002
  3.093010402839147E-002  6.744915553117625E-003 -7.625184609446798E-006
   1.16097840748013      -0.184104242372191      -0.388311407172634     
  0.374635639475713       0.251131545022515      -0.306350363932909     
 -0.437223386262432        1.17731109018603       -1.11083621829134     
 -0.715627325338747       8.656910816060881E-002  0.321831976461341     
  -1.06798377642113       0.219613180471589       0.182248000807262     
 -0.411432632368550      -0.562434706543858        1.35145644607961     
 -0.881623900748370      -0.360140540462752      -0.722492040018687     
  0.381560122806527        3.22874862709023      -8.066632507304658E-002
  0.121389752947246      -0.315361919143892       0.486910058566073     
  0.977640075554649      -0.339672965364261       -1.02482126716838     
 -6.874337490256849E-002 -0.368019858451218       -1.13821334743457     
  0.455280812853254       0.178534534673025       0.357923590737904     
 -5.526327396149442E-002 -0.769806523066012      -0.490925562510277     
   1.34206875891406      -0.727657995378010      -6.750711109486039E-002
  0.460589385840228       0.754488131540606      -0.372595969761255     
  6.525309628861957E-002  0.554817300854664       3.186035010357140E-002
  0.920767303202267       0.598248372177000      -0.115250301474728     
 -0.958228677621818      -0.735103803275687        1.37559791794845     
 -2.358866568695718E-002  0.446227791818701      -0.164732110620044     
 -3.658852543259708E-002 -0.240665254991549       0.234117485693521     
  0.345373552384748        1.01813426522317      -0.431110892834758     
 -0.297216812589491       0.583081270893347       0.133243462244180     
  -1.53805986570067       0.318258033823295       0.456307066508627     
 -8.923128449570064E-002 -0.356041131531894      -0.648276507367329     
 -0.891164661565260       -1.57051664537767       -1.04343333766009     
 -0.806864856136602      -0.112311406279012       0.224403889282840     
  0.264918711351778      -0.519192759128441       0.742817525832164     
  6.797549642155944E-002 -0.158365303631084       0.263456664526884     
  0.322874530099075      -0.434613751798936       0.146995517604456     
 -0.717500928046955      -0.821930388604857      -0.390469643763968     
  0.272796607371733       0.455029316166326       0.634974318648577     
 -0.497786808940034       2.876234617421359E-002 -0.971658078086893     
  0.694310294504197      -3.489266274028600E-002   1.27285905379059     
 -0.103569247134830       -1.10633571774408      -0.787350143463371     
  0.667607910436716      -4.155222347153438E-002  0.599889050011870     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.6281208934183       -24.3177266209301       -34.6594022144807     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.1767965237718       -31.1809206796135        3.77610804510038     
**************************************************
     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
--------------------------------------------------
  3.443717866534617E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88860766302865      -0.144278147355461      -9.221089991788065E-002
  3.531459648163723E-002   8.08251142762567       4.554849117224000E-002
 -2.816184792796436E-002 -3.078121537207425E-002   8.09819637149437     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.40439126613807        6.90718240321685        6.45955855527341     
  0.418968434739454        6.56257965861550        6.92973813579079     
   4.60212867923521        2.82215369572820        6.48485965541654     
   4.43856992636122        6.96919952218698        2.46547534852381     
  0.590986694673577        2.47859370418904        6.95884519484696     
  0.429805264246231        6.59972410065967        2.89714427356540     
   4.45268306327258        2.78874732881438        2.43627736654377     
  0.520429174713977        2.49326913976305        3.08818089891045     
   6.45079342123870       0.623037181471531       0.608372133671788     
   2.49265024723460       0.646292975932130       0.627001234897483     
   6.56022640654775        4.73453545410870       0.469955259872188     
   2.67319308267586        4.71111784444117       0.727876795700142     
   6.44784402033267       0.462002469087410        4.70741116513432     
   2.52103469115097       0.731194870838347        4.60191587280308     
   6.43830122790207        4.72058362887322        4.67729872501277     
   2.49227970649145        4.70939447727921        4.79029686231167     
   6.54306957168176       0.256332974696491        6.79037337659105     
   6.76233803645530        6.70994211906714       0.984488164817840     
   4.28003498239904       0.300910882969342       0.389980354684589     
   2.08165008656647       8.580576118495269E-002   6.89668877304811     
   2.27332172264516        6.50847992855301        1.19017071012061     
  0.567254684291747        1.01494038675753       0.926633345569737     
   6.28377602800408        5.09407684389704        6.55111234574670     
   6.26186788685591        2.73813704221689       0.238292717046648     
   4.50475187836857        5.02833671369210        1.08191349893638     
   3.00112953823707        4.88542804763521        6.56705682416746     
   3.09196601749615        2.74496332326718       0.266368572282507     
  0.889413574406243        4.37920658811984        8.09955059655404     
   6.12398199462419       0.945848656457267        2.57747326739142     
   6.25811486459209        6.80846886411229        4.58323051344865     
   4.51068588316802       0.852961039137627        4.98740319860631     
   2.72880864757865        1.14153806916083        2.46292870315324     
   2.93642257473998        6.82111350875243        4.31268329200259     
  0.510311599722366       0.497106998845440        4.37052245510087     
   6.87602979935378        4.56509748724759        2.76515753668930     
   6.78293462134342        2.39644317080173        4.91495116919715     
   4.55272553820822        4.30908918817748        4.52897474760495     
   2.11252642450646        4.28736253781786        2.77532079206357     
   2.26219919698791        2.73815615701100        5.20597159614897     
  0.533923238451649        5.16152412110406        4.96233256473094     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.232185469024     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.169446277712348E-002 -0.382605917182124       0.590488532170305     
  0.768242002080298       0.473124056442729       0.159397718957228     
 -0.335874410120582      -4.353990491225101E-002  0.446607584256583     
  0.211414576641709      -0.450347926233527      -5.216921087531273E-002
 -0.122175358383528      -0.438080316893586      -1.448775478449110E-002
   1.21769621488857      -0.158841860668672      -0.399711554681966     
  0.420351643920267       0.428534679260441      -0.271817694044342     
 -0.502837187605671        1.12791814584313       -1.23809017939677     
 -0.274986065968352       0.231250398694822       5.707749662352345E-002
  -1.38988457181516       0.247878404123865      -0.108928002692184     
 -0.653156357563530      -0.550597821800911        1.33088873534732     
 -0.747226175122692      -0.653856891487468      -0.784844808346201     
  0.325673931699665        3.39395935603283       3.742741653851615E-002
  0.281500438848011      -0.585180046029193       0.635233746363111     
  0.749839685544946      -0.415252106473649      -0.710791116274058     
  0.516729390122667      -0.213314941205370       -1.22462467424520     
  0.502590362138389       1.386850806466934E-003  0.191710750650010     
  0.144289641671016      -0.754865218961173      -0.430956889811459     
   1.57996975696406      -0.575596200462530      -0.163896974911211     
  0.439830031495415       0.716532112103105      -0.601583501214203     
 -0.358322408798462       0.825193529657732       2.496222486553864E-002
  0.469029434209487       0.464111137033760      -5.229690805152552E-003
 -0.761514257226062      -0.684167325642426        1.23302455031790     
 -4.625641817327190E-002  0.241525465278035       5.217388156501614E-002
  0.125931886487733      -0.396124470242905       0.185997235667627     
  0.217824190135363        1.11311252452985       3.486250055049922E-002
 -0.278431592141758       0.563027374652487       0.215971679454179     
  -1.31002285314863       0.931961246077548       0.767490943813735     
 -9.186066369644537E-002 -0.225386710050680      -0.631144167502675     
 -0.686317929785274       -1.55848318292132       -1.02564865503068     
 -0.656799306098348       0.153181191065895       1.158113111915871E-002
  0.399517299201878      -0.273810767439582        1.37132238112992     
 -0.539789958007019      -0.123144498854078       0.495514090625022     
  0.343155093315290      -0.573798604621609       0.232989269580827     
 -0.511440203266774      -0.795066778781121      -0.465169219413042     
  0.243343544910504       0.401547766613144       0.440100353822365     
 -0.437749135183497      -0.133997754947968      -0.881405860205574     
  0.478803750252905      -0.161013697745569        1.08797139970179     
 -0.158904046725977       -1.18504804488966      -0.908298821748753     
  0.522832474038889       1.326934554009529E-002  0.320779151077840     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.3743439369216       -21.9468938919425       -26.4745302205806     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.3958909119635       -29.5428021505970        3.03770131563166     
**************************************************
     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
--------------------------------------------------
  3.525196010277977E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89630369006630      -0.144367366589167      -8.201137268535248E-002
  3.529748589276600E-002   8.08246726610349       5.043651170309946E-002
 -2.815800892405327E-002 -3.077701929778200E-002   8.09709243088563     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.42554090255413        6.90597527417614        6.47508235630089     
  0.427473035968762        6.56388457038335        6.94637813321884     
   4.60960887594878        2.80577169638821        6.51374001209479     
   4.43593988888188        6.98133412921295        2.47497884523837     
  0.591672614832146        2.48731065338859        6.94821861601769     
  0.428635569683431        6.59379105891942        2.90621114073342     
   4.45099508961558        2.78853591590433        2.42719027634938     
  0.517604583429630        2.50318278393423        3.09115855412718     
   6.43910189733006       0.617662702813034       0.644451549018291     
   2.49475556535598       0.646290280929902       0.628356462982560     
   6.58178609456157        4.72638334962445       0.480711309999476     
   2.67319471180110        4.70877101258696       0.736418582731294     
   6.46216412266205       0.460688080831945        4.72367413767134     
   2.53218871227335       0.735631655342996        4.57677130552778     
   6.44579132138821        4.72011986089903        4.68307523093588     
   2.47359612814480        4.68862249864315        4.78960299317487     
   6.55758077786896       0.276797306305304        6.83939894007174     
   6.76564720711082        6.71878429272628        1.00297466296535     
   4.29723156411155       0.265304041067745       0.393061394196058     
   2.07552048649148       8.670487591248398E-002   6.91199989727734     
   2.28538081986230        6.46494788953497        1.19292977181331     
  0.596085826663017        1.06548189958867       0.930991546993232     
   6.25832507490979        5.07349678730184        6.58648078853629     
   6.26141515170148        2.73532622572396       0.242369368875516     
   4.50431180603744        5.04471339152533        1.08766508482637     
   3.01634213108347        4.88546058207511        6.54002796797900     
   3.12480844971360        2.78233306776900       0.287100054370870     
  0.861262152695402        4.33326608351192        8.09820425938518     
   6.10938331806101       0.932929602368751        2.58557571504039     
   6.26774774469249        6.77021197985370        4.60343595212094     
   4.50211644125234       0.804605602818553        5.05220581997278     
   2.74422817829922        1.09043249432550        2.43975085800299     
   3.01183740278600        6.77550963738282        4.30766153048147     
  0.520807768204056       0.503202948356797        4.34319400783107     
   6.86698299212407        4.54941743870346        2.78865579605390     
   6.80052071063866        2.40288260516427        4.96011229787919     
   4.55797715138209        4.30300494670318        4.50313876502096     
   2.13647771366742        4.28222623401248        2.81575586257472     
   2.27420633901650        2.75277787202779        5.18814728352569     
  0.556585770769136        5.15293466472518        5.01138874010047     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.274490813012     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.234858822842578      -0.633793488024929       0.648575268531568     
  0.668875728692234       0.492699624033247       0.232098753447124     
 -0.312291652137406       0.164703851423095       0.204540056054780     
  0.334120947585245      -0.714433999347953      -8.290203136484006E-002
 -0.205347175064420      -0.801311866201016      -2.558195125144883E-002
   1.20035823758462      -0.152696102658372      -0.438524370189321     
  0.418356559404973       0.599848263063674      -0.223778160354636     
 -0.458820983676531        1.04790058386588       -1.34913970740483     
  6.006916360270392E-002  0.340563433350520      -0.251753269413953     
  -1.21277623384689       0.167410306747362      -0.388564237097200     
 -0.860459809091002      -0.556029863615694        1.29176577185424     
 -0.564271970801986      -0.906969658600652      -0.876198004549481     
  0.171215688396509        2.72106537241993       8.221632060920596E-002
  0.367519245489925      -0.776313032943289       0.731102535266388     
  0.387541848996360      -0.494826223670486      -0.247542150335776     
   1.17373721194001       4.810611239724445E-003  -1.16860486620309     
  0.573279607682039      -0.148491209332812      -2.664871075301645E-002
  0.389614412109724      -0.829151199910547      -0.313167154292757     
   1.31042690582210      -0.277524747872934      -0.205107074020311     
  0.343069137686591       0.645086758650240      -0.738090435440841     
 -0.771911294395779        1.14724135792852       9.582929171465249E-002
  3.764750933047518E-002  0.316506510399670       9.936378674740720E-002
 -0.470277756774816      -0.621868857572892       0.836233513286874     
 -6.682016343153792E-002  0.172102840032070       0.248989492772719     
  0.218978277406141      -0.502514383440163       0.153616058301303     
  2.837948404932954E-002   1.00671764948873       0.315448471784279     
 -0.280288212110039       0.395577433667885       0.241593162706420     
 -0.979968434983238        1.44555680005093        1.04016888430258     
 -2.236269397765024E-002 -8.902018691862140E-002 -0.501360548501638     
 -0.352876594241419      -0.648584128624160      -0.907974025289044     
 -0.296986072117620       0.471916906390637      -0.232155461945867     
  0.492914196373613      -1.770833317601890E-002   1.82143187952774     
  -1.11867515463929      -0.147883439163187       0.691279530752554     
  0.145198043415583      -0.658288808668464       0.278962142142100     
 -0.210513189160182      -0.721317864678337      -0.514429830454316     
  0.142365439581068       0.220727057442010       0.185245543866343     
 -0.375189420312016      -0.328061203918973      -0.686257050587069     
  0.176532508868968      -0.250891139548788       0.840137390889271     
 -0.228304831462980       -1.07826736069098      -0.862200463610419     
  0.379653560242650      -4.142812130732840E-003 -3.714679354042595E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.5064090512980       -22.1074464007058       -18.9464101769962     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.0544741255099       -28.9575208287055        3.05098591664343     
**************************************************
     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
--------------------------------------------------
  3.525196010277977E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90370692474767      -0.143062831826709      -7.018390487174746E-002
  3.528792329099827E-002   8.08234231379530       5.304112591145996E-002
 -2.815572506746570E-002 -3.077452301693663E-002   8.09643568708157     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.44604553897568        6.90414769858556        6.49159396995840     
  0.435940977855829        6.56598148081846        6.96197441251953     
   4.61589835090454        2.79162150068258        6.54381815779247     
   4.43577525997439        6.99387570813251        2.48444836925771     
  0.592568716143539        2.49383767174766        6.93706832715623     
  0.428835664537857        6.58769192411469        2.91325916974248     
   4.45043924488713        2.78837668525068        2.41751455414992     
  0.513354412559801        2.51581531551196        3.09058320238392     
   6.42697637870986       0.615948020603411       0.679236635086441     
   2.49196661322120       0.647798522841456       0.628824321370856     
   6.59827608453199        4.71658783409717       0.494282636261134     
   2.67196708236649        4.70440898141491       0.738995119415370     
   6.47627401212456       0.472267091504015        4.74065885404985     
   2.54503828028301       0.737513616216656        4.55796355376978     
   6.45457789054742        4.71649676131861        4.68693448361954     
   2.45993532602884        4.66756719505183        4.78156899129563     
   6.58298286847192       0.295075090920637        6.88626379999372     
   6.77240337219178        6.71909244092110        1.01541649877482     
   4.33608696196753       0.223670647951606       0.393541335612918     
   2.07140712674972       9.999952383060715E-002   6.91702082043808     
   2.28459151298907        6.44055924797837        1.19500357442014     
  0.623336710866720        1.12306961096685       0.936669366232875     
   6.22439058956475        5.04576449534529        6.62897294660669     
   6.25974266110898        2.72918794425940       0.252282331346086     
   4.50567210357208        5.04780964101287        1.09154452862485     
   3.03119389593351        4.90422362620187        6.52320302516301     
   3.15799008397234        2.82577925241997       0.314916103095081     
  0.813354438529164        4.31179309453050        8.11434228559941     
   6.09324714756724       0.920046791578068        2.58953252001567     
   6.26867403999522        6.72609526383734        4.61211381953724     
   4.48536100846106       0.762198251191934        5.10739385219556     
   2.76664528974979        1.03780625667233        2.44376826110462     
   3.07107239982190        6.73172437979160        4.30939717105013     
  0.538856430653673       0.496521175945002        4.32011042279643     
   6.85692923971169        4.52658142771871        2.80481216591998     
   6.82281139748677        2.41451042886150        5.01579585408712     
   4.56122790471620        4.29432854455208        4.46823693207070     
   2.16503512222628        4.27239441584050        2.86292216566284     
   2.28429876762370        2.74750376567100        5.16019551500353     
  0.577513644988581        5.14077270873715        5.05514155890120     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.382879724559     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.376190301669079      -0.980429757755711       0.709639453573473     
  0.626215974971453       0.477640177113852       0.275924241683842     
 -0.349559629938953       0.411221905824608      -2.022096730968748E-002
  0.383573135976367       -1.03458583967647      -0.103246255456779     
 -0.182260538895267      -0.970526762513709       2.325973104234819E-002
   1.18371416698972      -0.186075996774542      -0.487034579467349     
  0.391478296089601       0.802024180643213      -0.108925696882880     
 -0.300569878036513       0.950067169724032       -1.39357153250859     
  0.317964038020095       0.365272364415823      -0.581966729304239     
 -0.741189356660987       1.223946638394044E-002 -0.443881965535795     
  -1.05181953333242      -0.590875546919413        1.28423446059466     
 -0.415032281420273      -0.860958748397189      -0.909857582367787     
  1.794094453152629E-002   1.75576829690492       0.116209971042880     
  0.390126122204537      -0.922087060031671       0.822369512930607     
 -1.218956067541275E-002 -0.609787009706335       0.184709448327724     
   1.80100507324966       0.293732714249273      -0.869451574340363     
  0.611889560619977      -0.235152306896643      -0.330019113396560     
  0.618594213128772      -0.966414281947427      -0.209330871018300     
  0.670737448930360       0.132432886877139      -0.182436871330805     
  0.241786973732138       0.589776600094364      -0.731838719632744     
  -1.01474606969701        1.29589670422385       0.158978293503998     
 -0.260632352777115       0.185120902862228       0.200483256619587     
 -0.149548294824882      -0.531063883558878       0.366609422998232     
 -6.493997899123781E-002  0.275377845172524       0.393766675836160     
  0.326473726246399      -0.465646260962269       0.167769852277080     
 -0.200754884154233       0.712977487677299       0.406681069659829     
 -0.353578223798123       8.388753981701536E-002  0.161240214515151     
 -0.654295959159211        1.67612608439324        1.17249100768729     
  0.105869832932197       2.717795419107556E-002 -0.207176373756183     
 -2.315222799747383E-002  0.526409143672241      -0.753637571003593     
  0.166569054071002       0.845592712341372      -0.469288500754414     
  0.492878411643420       0.170884792418348        1.79039376354500     
  -1.56293658647788      -4.445939858684460E-002  0.793506243363980     
 -0.185109812583565      -0.600852308979386       0.309503643569427     
  9.690799156071149E-002 -0.661152107512803      -0.535160100735114     
  1.405876363646099E-003 -4.941344702901108E-002 -0.130747320692876     
 -0.208799080844474      -0.508878713322668      -0.426584392208992     
 -0.176728996407689      -0.319434320066615       0.462071781277984     
 -0.305381579530943       -1.02020758390121      -0.652637456503280     
  0.138828291552070      -2.209749306000409E-002 -0.272650756432068     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.7939182315524       -22.7775351000699       -13.8119253567825     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.3095305222715       -30.2119049417777        3.34262347850883     
**************************************************
     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
--------------------------------------------------
  3.525196010277977E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92533498123756      -2.267005803052632E-002  0.100473156206077     
  3.568531034869445E-002   7.96182382080900      -0.214612920287903     
 -2.818772436554826E-002 -3.080949860824284E-002   8.10563737723907     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.64662264860783        6.61329071891548        6.55143870859620     
  0.618831449233771        6.52764434924527        6.92184055264754     
   4.62494373656705        2.70628893236727        6.82046773714237     
   4.51884552610910        6.83872807031747        2.48670802902841     
  0.671980597515205        2.51238939875730        6.79028124199728     
  0.612864769640706        6.34209314260739        2.82923419531334     
   4.40574192713166        2.87493163807259        2.37985672952289     
  0.524281062082450        2.66095159829003        2.81128388023364     
   6.67859777379500       0.700251249222296       0.803561398247231     
   2.57334987484388       0.777486722400011       0.631286503740921     
   6.44329197962438        4.78819005927846       0.917081558424568     
   2.39555354797282        4.75501040184167       0.555005788070378     
   6.48163223149403       0.571890625877645        4.74298853285052     
   2.43123209837486       0.625722990169301        5.01983386083368     
   6.45301467825966        4.51162417450132        4.82000747355266     
   2.68212949645549        4.56120190866078        4.67349144139711     
   6.85434503575423       0.435733342677661        7.00937223917025     
   6.69793642803239        6.68956026870367       0.924893938916524     
   4.49314825909982       0.359185792996224       0.299349011648997     
   2.02272011157976       0.295808594707904        6.88361477130594     
   2.24530994555260        6.87384207390107       0.681713821027645     
  0.591546741448654       0.995176083456825       0.989550159499334     
   6.16217213102428        4.88841216315793        6.71804533414474     
   6.12096898890416        2.76272660821652       0.525729379997249     
   4.39970589639528        5.02905438100703       0.869812537144144     
   2.64735116566632        4.91495110998433        6.75414115311261     
   2.77740905478975        2.69314219432429       0.209329644902580     
  0.434318470144047        4.32899301305758       0.313012141806216     
   6.24040339468891        1.10782016650009        2.60358737159179     
   6.03143109752632        6.61725856606814        4.35206319301541     
   4.48703579422455       0.757261532063283        5.31784529996457     
   3.00905134398981        1.10105545283429        2.54951795439673     
   2.82055278982447        6.51621216479159        4.31063357513426     
  0.427152141734809       0.456692526685443        4.29828853821209     
   6.63874291162219        4.49743638500026        2.81823141385893     
   6.86865405735674        2.55411612291987        5.06664212457155     
   4.55955363603359        4.15153133322986        4.55648621007348     
   2.41228448667881        4.69467259969527        2.48656687665905     
   2.22538755964742        2.66747537924240        4.81180460510885     
  0.548058208848701        4.97260303677883        4.76502890024382     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.704891750021     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.841739826002881       0.640544426403058      -0.235736019299904     
  -1.07374043981301      -0.635397153280220      -0.509788114916427     
  0.473754502962148      -0.249615248864265       -1.06353981183401     
 -0.643820726375116       0.626517171569710      -6.806817076851475E-002
  -1.16235044934046       0.149640953098943      -0.150835392998498     
 -4.508021333300279E-002   1.09541028724200       4.904657679763324E-002
  0.896224362692433      -8.541443330659669E-002  0.754314456497126     
 -0.338968553010289       -1.07912604191619       0.518449766182609     
  -2.04982017738953       0.486687648584632      -0.442891233888005     
 -0.184143799952979       -1.30947182042865       0.921693438111350     
 -0.174872637619557       -1.07522777596224       -2.60709651375226     
   1.42026209451586       5.451102626589258E-002 -1.670553826135398E-002
 -0.996252071319885       0.874767557618305       0.837994087992356     
  0.901531427585879      -0.398681857016041       -2.32992179118579     
  0.463603931347932       0.877154264747908      -0.593213510679527     
  -1.32987721576835       0.786233175063222       0.108416293331357     
  0.502125623533639      -0.230048159546949      -0.117996473448768     
  0.506638071675140       -1.29343990590286       0.524087931637849     
  -1.05943934888464       0.734923952118678       0.503427495426125     
  0.480174247882817        1.32539239217404       0.383966298149254     
 -0.274107904219042      -0.114319287769709       0.820179362345267     
   2.06050982125252        1.24900293465896       0.153772655030612     
  0.480116522847692      -0.353724231684481      -0.142221866051954     
 -3.545549962711157E-002  0.926029240854833       7.349099164435226E-002
  0.648575937716345      -0.171804258506047       8.255681537536408E-002
  1.269737777404343E-002  2.235972372758581E-002  0.517605379552675     
  0.137231738534642       -1.18242254609639       0.306930127565368     
  0.804781815170489       0.746742284435894       0.532787558224120     
 -0.389140234294985      -0.137182046476455       0.819291994956829     
  0.771951115175923       0.874852833184037       3.194490740246120E-002
  0.918083310955572       0.351217011574192      -0.115663096340004     
 -0.671849271195104      -0.677647545273302      -0.577374911628787     
  0.175774382260460       0.642316995028030       0.270735621957841     
  0.463765256376618      -0.461479645507102      -0.114110614356340     
  0.673802314249309      -0.670577893164300       0.440018531901948     
  0.186306919492837      -0.647197469314143       6.470774637557594E-002
 -0.126107633281240      -0.230669989240486       0.117949013298283     
 -0.996160468323781       -1.23224440216410      -0.432209364303663     
 -0.441701085456285      -4.629739135984481E-002  0.429614366927126     
 -0.146292513272745      -0.174134297800973       0.251587922759132     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.8635482274787       -23.8042875644046       -20.9353187644926     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.59396955129086        7.41037924328400       -2.69957409372239     
**************************************************
     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
--------------------------------------------------
  3.525196010277977E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92602121212253      -2.296595567324718E-002  0.106712261382292     
  3.569247202731782E-002   7.95105947809206      -0.230332646929904     
 -2.817752894432570E-002 -3.079835489858947E-002   8.10270559082618     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.65066198417716        6.59211931060507        6.54378820870439     
  0.623383463951999        6.51827326150419        6.90863861882444     
   4.62040914662177        2.69831905418590        6.81787903447030     
   4.52695376931997        6.82170526489463        2.49064666517200     
  0.676679335388448        2.51241541444546        6.78035640493921     
  0.622801439414258        6.33021984552815        2.82718446360561     
   4.40610119195048        2.86615823981068        2.39198996150304     
  0.529641281618840        2.65558441391863        2.79578934367920     
   6.67369408805891       0.692929583176863       0.797265253053022     
   2.58930757395585       0.771754697520207       0.612933384967405     
   6.44588114676016        4.80386402796955       0.895203691301260     
   2.40231593656711        4.74952000631603       0.556630918937210     
   6.45839682176277       0.538292230400898        4.73531288110548     
   2.41633043604385       0.644306062875813        5.04189608529414     
   6.45315493812406        4.51903231731963        4.82305007036209     
   2.64394881964190        4.56712506239590        4.67320807524637     
   6.84342308624172       0.436555712098601        7.02729470409646     
   6.70193428267552        6.65664899235601       0.930747218860383     
   4.51271722675424       0.376574500305223       0.325782442196769     
   2.00475009283918       0.290785107526773        6.87312554543310     
   2.22872098412247        6.84407561444961       0.706701271527335     
  0.621126911522261       0.994164080053527        1.00302084680744     
   6.22306000339858        4.86710614935272        6.76748330846800     
   6.12877974884840        2.78003559187530       0.509144893780398     
   4.41312807776572        5.01315225683671       0.835355621349027     
   2.63100244426422        4.91943856259587        6.75348367561809     
   2.79372759826561        2.70755542511415       0.231739279891226     
  0.434180568068392        4.32153795482611       0.317465585231012     
   6.23720876713192        1.14479291016597        2.62489650189438     
   6.04445402691490        6.57662185510173        4.33747423117181     
   4.46831192793549       0.750968658360861        5.32542113996193     
   2.97941241273362        1.12101639868733        2.58330301854894     
   2.84694158992874        6.48932759004129        4.32534862848954     
  0.423058205786290       0.458130111742756        4.28825416611252     
   6.64822358417894        4.49133178835502        2.78694319834044     
   6.89025941913815        2.55631086539040        5.06146099244322     
   4.54515882378885        4.13646936429548        4.55989462812837     
   2.38265194782064        4.69237927479782        2.49775299186365     
   2.23037403803659        2.67563532449329        4.76763834092663     
  0.599574728815778        4.97648110994383        4.73508739823083     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.609782458167     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.789853457534955       0.523969725324412      -0.178980683212616     
  -1.12425130669903      -0.876115168912361      -0.403823766976727     
  0.643654733458982      -0.124332624617958       -1.01909397050524     
 -0.903689240673547       0.567394927518224      -0.130092405996219     
  -1.35702737833475       0.318718677553833      -0.135946811162853     
 -4.536896113725029E-002   1.21300256236687      -0.212301912561058     
  0.870891914635549      -4.955783989015818E-002  0.724134134039261     
 -0.313377769044766       -1.05082374425769       0.560783434602769     
  -1.66554284955288       0.762870383235107       0.131119051594346     
 -0.440687202071783       -1.15441670194547        1.65507845822787     
 -0.136769338136932       -1.76830495550170       -2.54568421378088     
   1.21491281672010       0.102010940216784       8.049274750949459E-002
 -0.489756428008660        1.41851258232431       0.830966296416656     
  0.954228947853153      -0.510890977881408       -2.76485274659262     
  0.565017197078412       0.493631416721385      -0.621151666244555     
 -0.745687870363475       0.585096594213788      -5.637597441085821E-003
  0.537363998796919      -0.333575025186107      -0.344173027091075     
  0.483847927474666      -0.740541565962613       0.514867132502997     
  -1.07449747101253       0.458529521565467       0.290998916702382     
  0.673143189701451        1.36242104930664       0.629166195004234     
 -7.794600016139579E-002  0.143335841546856       0.527852821825758     
   1.31552083835751        1.08622413791080      -0.148703159401783     
  0.172087760241126       6.204905774491309E-003 -0.543017913101480     
 -3.959932011901310E-002  0.795968444548514       0.136000327166577     
  0.667693862744943       4.452129747929696E-002  0.297103988444066     
  8.300428573688373E-002 -6.744217229370694E-003  0.552648362585214     
  7.251957745251586E-002  -1.37165350140183       0.117581913763572     
  0.776843397482732       0.729836209215054       0.483143441338525     
 -0.356078241984402      -0.445796758338745       0.454252825716462     
  0.662281468669320        1.01801367223197       0.186372394259655     
   1.20099689662574       0.196522505291695      -7.149325282235901E-002
 -0.473526843878395      -0.853868972596776      -0.780210019476352     
  0.253641978103382       0.761968572512041       0.224744820985845     
  0.184360095027067      -0.555249794854857       4.889387619550716E-002
  0.514310664786929      -0.557755090149473       0.552888711847373     
  6.616335458368362E-002 -0.668591198508339       0.176801182495810     
 -0.227833563930793      -6.199736820682188E-002  0.267757439831072     
 -0.645293305796024       -1.25210993974679      -0.773678477764157     
 -0.571558631669976       2.156772842188626E-002  0.711665109251608     
 -0.454761458166235      -0.221558605682009       0.478784119790347     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.8387703144787       -19.9160805939730       -23.7307443224623     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.16347266272017        8.21970035592565       -2.40787125996570     
**************************************************
     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
--------------------------------------------------
  3.525196010277977E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92563956082633      -2.181335694114742E-002  0.112807926057749     
  3.570388950572095E-002   7.94011732610918      -0.247507548527371     
 -2.816553330504392E-002 -3.078524353043067E-002   8.09925613528182     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.65214689574854        6.57337506999067        6.53452933626810     
  0.626297768569008        6.50760215119137        6.89384631487675     
   4.61701703960074        2.69153637032177        6.81325268719428     
   4.53335380212026        6.80690067604374        2.49398224490841     
  0.680524447150819        2.51321368715427        6.77000346892065     
  0.632707312028391        6.32035066636524        2.82395459356522     
   4.40676413496409        2.85788756895190        2.40318297307410     
  0.534827567862873        2.64914239047338        2.78016315150744     
   6.66160172468128       0.689769184058582       0.791573155886238     
   2.60381695374889       0.762029305535197       0.599659381814024     
   6.44790688199967        4.81212475304977       0.860790670964641     
   2.41397021985783        4.74534513944234       0.557704132001054     
   6.43401333408550       0.513120188782126        4.73136465577458     
   2.40546196728542       0.658718211777285        5.05106015696091     
   6.45796410383026        4.52912338861467        4.82098697650637     
   2.60307286819760        4.57483174685354        4.67338502276719     
   6.83794291621324       0.434403001351447        7.03879985552368     
   6.71299169531240        6.62291499994846       0.942269307289459     
   4.52385550371081       0.397122405549613       0.355547367361881     
   1.99449271280368       0.304506153669621        6.86795307211999     
   2.20582461879159        6.80225570518316       0.739024435498200     
  0.655184526694085        1.00869869829292        1.01190169833384     
   6.28519183705751        4.84472025926862        6.81184643806938     
   6.13653187698016        2.80673406529434       0.492759089236498     
   4.43442587394058        5.00141449307730       0.801219702468429     
   2.61869267535190        4.92523554890780        6.75207991096097     
   2.81402471483760        2.71388219789765       0.253913107755160     
  0.449156126644298        4.32826509915556       0.326699494412669     
   6.22530288911042        1.17632583529269        2.65028254612489     
   6.06393635053933        6.54772065703716        4.32159335692920     
   4.45514321958362       0.746346329310716        5.33418194665439     
   2.94649802883252        1.12751209456443        2.61195330077403     
   2.87438174097214        6.46932881823296        4.34393253997750     
  0.430412660034876       0.456508734311049        4.28520467158742     
   6.66459753011716        4.47726392381703        2.76165278902868     
   6.91002683521765        2.55860210517318        5.05721752809367     
   4.52422380378227        4.12357425445845        4.56634444263665     
   2.34188666304717        4.67318348886574        2.50053949035718     
   2.22664712150954        2.68473241328309        4.73396961072287     
  0.642807899245794        4.97732254034991        4.71076175670514     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.565550595406     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.752741032110878       0.409540327510467      -0.115881950078882     
  -1.04804909591568      -0.985580216452002      -0.241354957064376     
  0.719536105472487       2.148138756075073E-002 -0.939657143115123     
  -1.07676901072538       0.504196820631616      -0.236975624226478     
  -1.48208985036490       0.478184582803624      -2.513762572278952E-002
 -0.105112649705648        1.30202988083218      -0.575608964210005     
  0.762591991315790      -4.744696636433913E-002  0.689936989332644     
 -0.259376077263174      -0.964254689101775       0.568253739140998     
  -1.25333286965971       0.923625298447615       0.631305402312174     
 -0.675513502215757      -0.882774820988022        2.24084066382799     
  2.496156345905455E-002  -2.45607466129110       -2.18402869643725     
  0.981851496265250       0.100410643673802       0.150543391685401     
  7.687663205331466E-002   1.85563499929958       0.813584926251446     
  0.984372788639048      -0.535396591613491       -3.07163940041083     
  0.553579450900606       4.890038869368128E-002 -0.618137361408415     
 -2.834070279453874E-002  0.304413888249803      -8.848917752320401E-002
  0.494917487124938      -0.405479120932791      -0.483405333700408     
  0.460161510485739       3.853752905145613E-002  0.460105358049355     
 -0.945431925239982       0.142762286131133       8.068729205888504E-002
  0.733217872002504        1.18574958987194       0.729295238105836     
  8.018190624220221E-002  0.311397046854683       0.218458542937138     
  0.545011502019828       0.851072775949077      -0.435556197383736     
 -0.114793808308139       0.384125875300852      -0.887530460388762     
 -3.270968605284826E-002  0.490490061214229       0.187177081844833     
  0.742004020346009       0.246955419082986       0.498690621242637     
  0.171504292320245      -1.930775678954669E-002  0.538114861085416     
  4.718344294024396E-002  -1.25977708403207      -4.671381967537077E-002
  0.473549348257479       0.611411767757177       0.363136317310120     
 -0.299533495199783      -0.735530240273037       0.107251278371090     
  0.519159123785206        1.06508306100910       0.325387762944700     
   1.33399750640100       5.206814609817733E-002 -6.148494376347021E-002
 -0.189003094679270      -0.923183234013914      -0.818261091879068     
  0.301751729074588       0.871111054885913       0.142061405951336     
 -0.131579240628065      -0.597651459879145       0.206420020481521     
  0.306344043353818      -0.405938559963057       0.443077687885078     
 -7.289529211641778E-002 -0.604952134967987       0.284082433051868     
 -0.256687752865354       9.301546348037744E-002  0.358323595784604     
 -0.219820764239340       -1.23379641791906      -0.889520194711288     
 -0.635850193430596      -9.458500594606751E-003  0.933787394743713     
 -0.762733509852483      -0.206538353217275       0.720457679431205     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.8227370398312       -13.2612038481067       -25.4472151684849     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.07984400216076        10.0215497553055       -1.87336908031473     
**************************************************
     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
--------------------------------------------------
  3.569065472816966E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81651884025076      -0.122795146829869      -2.343700042051461E-002
  3.566054941601596E-002   8.09839380691844      -3.427230569556888E-002
 -2.798803244429673E-002 -3.059123310017524E-002   8.04821414282734     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.48104841150820        6.86713568659822        6.56205690039215     
  0.658762152100879        6.56468347388533        7.17480713538242     
   4.45035133591476        2.88542219127515        6.66254505113936     
   4.69246475047326        6.82367380423939        2.66627194948765     
  0.557337962151162        2.46071964613794        7.05322586292104     
  0.702725443670982        6.56277203929893        2.93108521355066     
   4.71010721195429        2.72364301947513        2.87291442683562     
  0.711696319743423        2.52102062961201        3.01851948597439     
   6.53959535280870       0.598043741567048       0.764037660813111     
   2.71879927841439       0.606427916301724       0.811395407802695     
   6.41839356906641        4.60623091178585       0.871216201912002     
   2.53293018100478        4.53916561730562       0.656630526134009     
   6.46279277860709       0.525788065987428        4.71573886442132     
   2.54287895281937       0.613787558375234        4.74567693136628     
   6.63692030507403        4.59812360321964        4.90276472892282     
   2.56363834707537        4.75619770046326        4.94894912702375     
   6.86117032676953       5.146108649870100E-002   6.90821843957974     
   6.69507819944200        6.62389331140954        1.16347565564146     
   4.60171763644373       0.405500668055993       0.643116331628386     
   2.50070880130943       0.235039280672448        6.90456674129373     
   2.38235814988321        6.55182600127930        1.22653533940061     
  0.707716859456302        1.05081271042098       0.918657745667065     
   6.11955247125929        4.99127903692971        6.74508261374380     
   6.25340103557259        2.73891033013536       0.455224847575358     
   4.58381374010373        4.65613193062767        1.46354600363836     
   3.01331125603470        5.03929149985461        6.79975463960166     
   2.71239156728917        2.71645871195959       0.317191040344894     
  0.504739870366545        4.51734443292554       0.539748430147993     
   6.43851965056292       0.865190337432062        2.64608234588874     
   6.16994662460020        6.69337263513160        4.31094162605387     
   4.51653650922241       0.757802834928562        5.09021097527127     
   3.02149568968739       0.933893639153001        2.74451669840311     
   2.70415459833130        6.69954840714943        4.50541939909510     
  0.640612223994888       0.302421933187915        4.53048708071974     
   7.08344628705526        4.14086850482447        3.07712065479287     
   6.66136616113792        2.48502980195641        5.06663721399464     
   4.32085287433287        4.35542326047419        4.68912601794290     
   2.21526188306925        4.39244108093033        3.14533752227224     
   2.01706171840340        2.55272479008815        4.99307763761718     
  0.661190107035552        5.04231502905705        5.43975124163130     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.483386894375     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.922583492747950       0.450061665950124       0.288056065887744     
 -0.182326989644309       0.750265043245737      -1.689643762975927E-002
  0.682585767108795      -0.529326516170773       0.409516209601408     
  -1.64574724956674       0.145289778440562       -1.09526348513257     
 -0.214746136515624      -6.958989956356205E-002 -0.627236214490687     
  0.188376742201585      -0.782568119958166       0.117317729994517     
 -0.341515133958831      -0.225911747643404      -0.358802839830552     
  0.345296489334945      -0.323560576899896      -0.429296413201373     
  0.323684028905592      -0.280276908474145      -0.244926926823848     
 -0.555573080809595       0.190275338395935      -0.105912670519898     
  0.695289117776594       0.125277314676156      -0.420836742940782     
  0.439390256506721        1.76099208933960        2.09593939172234     
  0.664500306477639       1.282858951475741E-002  0.887245191057414     
 -0.378081751971827      -0.402312232314646       0.686095808794988     
 -0.644835451983104       0.145306542698180       0.271102718652971     
  -1.71739967809323      -0.454546292831660       -1.19631554602358     
 -0.668331582043859       0.832232643779821       7.408109334185882E-002
  0.206805284096651       -1.76425925058222       0.276180121085053     
  0.157421348877928      -0.625069437874645      -0.539295778502089     
 -0.560210142914386       1.917947831693088E-002  0.419420220497741     
 -0.155865022674110      -0.679622875840884      -0.725165664322842     
  2.022616695282119E-002 -0.461027260675059       0.321561799274885     
 -0.115439142104942      -0.293406974345335      -0.141863730002728     
 -0.555596788790887       0.242081023681057      -0.371132639259042     
 -1.433631980981348E-002  0.216173804949099      -0.424449631003666     
 -0.315094158928380      -0.423708541097865       0.638032355954660     
  0.401819503827807       0.692941352596314      -0.322706290449628     
  0.795135766563591      -0.121150796093282      -0.310279089426133     
 -0.796209348175450       0.488065456836393       0.601416379550972     
  0.650319636193323       0.160755646476336       0.983454639491117     
  0.597689454618730       0.553109133504891      -0.107746063857311     
 -0.256632397638732       0.145941529781442      -0.305352228366366     
   1.03917675782487       0.717708961768490       0.109722725046266     
 -0.907382587538568       0.294044303995160      -0.328729619175415     
  -1.36067304837705        1.36852767257421      -0.236979285428951     
 -0.308807072640719      -0.756621874828222       0.430838371115741     
   2.32009431197644      -0.820906077323987      -0.423657075212196     
 -0.319462080968913       0.139076819209497      -0.879233520417132     
   1.21527039049688      -0.276969790411896        1.40411059625842     
  0.290179983522045      -0.131646295976607      -0.461108460981514     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  3.000821248974305E-002  -26.8776870735653      -0.103197037095576     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.98934957358669       -24.8939354682006        9.33366574507625     
**************************************************
     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
--------------------------------------------------
  3.569065472816966E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80717416362024      -0.125027220102446      -3.496448100214260E-002
  3.569586624099223E-002   8.11707644404696      -2.078525276095204E-002
 -2.797855280365962E-002 -3.058087174629410E-002   8.04548818552282     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.49272246325761        6.89066123267046        6.56113188711430     
  0.659631809624377        6.56672398708850        7.18547010538117     
   4.44668182982264        2.91350846037152        6.67199262856956     
   4.69035970635578        6.83517315101673        2.65943372198537     
  0.566123562485813        2.45825686212475        7.06339902512498     
  0.710358463153721        6.56219292917960        2.94457140767113     
   4.71232419229709        2.73061054682331        2.86508549300864     
  0.720752499696385        2.51443204756790        3.02939257828190     
   6.53213980003919       0.598604734615763       0.762077162040070     
   2.70976076437432       0.620659890658591       0.820253509011953     
   6.42052258454396        4.63926314313656       0.859411115282145     
   2.52624498254051        4.55064298193218       0.676263743742282     
   6.44917394158581       0.528280032315606        4.72516898826410     
   2.52942844947323       0.602279924491497        4.73238159560638     
   6.64096862365667        4.60416705541176        4.90601026977872     
   2.54624614204245        4.74881100147209        4.96199472728597     
   6.88354709839993       4.352059613917079E-002   6.92602538021536     
   6.66920593207128        6.57601366944174        1.11753770510666     
   4.60382071156626       0.361395061568084       0.597714410914517     
   2.47126451179662       0.196665339222842        6.91130069631189     
   2.40110517906536        6.55565798540871        1.25739022879893     
  0.721950598456216        1.06770834843135       0.988824690859882     
   6.11319150659392        4.97917536958020        6.72820125242195     
   6.25237449217179        2.74129707160226       0.443519471696471     
   4.56306791014713        4.67867995181941        1.45161390433753     
   3.01834088628624        5.06763415741836        6.81310804954277     
   2.70716043834001        2.70986725329693       0.323332146306072     
  0.466915868248349        4.59242234157878       0.563164354256884     
   6.40919434293407       0.861257627723529        2.67126219447764     
   6.12413191954265        6.68940279145380        4.31553066207581     
   4.51847887706131       0.788362890421624        5.08438508470231     
   3.03104662444206       0.893102861113932        2.72291607217642     
   2.72315762087115        6.75286791133894        4.52064823355442     
  0.619307707500746       0.304882506388466        4.51780100170053     
   7.04817559879647        4.17845741764981        3.03460871175662     
   6.64185239650228        2.46764052468999        5.09380586258078     
   4.32175558623437        4.36091446111807        4.69998940937860     
   2.22906029639474        4.47392783519006        3.18000832423203     
   2.03316910735403        2.54543200073835        4.98709245488347     
  0.638547683194362        5.06261492393451        5.41164168224533     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.650039948770     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.725178934838519       0.327717753607232       0.261714641992672     
 -2.245595424469758E-002  0.775037178879187      -7.597922030790924E-002
  0.831491610907044      -0.540434993081223       0.307473628313101     
  -1.81451675252674       2.682742848694132E-002  -1.13453714682906     
 -0.379535670600683      -0.137605577930263      -0.512900397366692     
  0.177926733979018      -0.766162220873604       7.692291797941136E-002
 -0.251607036467296      -4.265545820752101E-002 -0.245136776744977     
 -5.441818120949888E-003  0.138906686855554      -0.344751168011538     
  0.312936266555827      -0.291865532789599       1.200029552735340E-002
 -0.262741302675510      -0.210093703209596      -0.414446894355493     
  1.253187081902334E-002 -0.306293987390954      -0.246556007555372     
  0.576739841035334        1.84770747559912        1.98250558916305     
  0.557762043308798      -0.129603103299319       0.737221346454144     
 -0.116715298551148      -0.412035188998088       0.843650014980672     
  -1.18679312301678       6.665298257576552E-002 -0.143229269335748     
  -1.07819672087428       4.907584950966846E-003 -0.821417495170259     
 -0.661254461207468       0.967677157533138      -6.815995621422564E-002
  0.291789247577958      -0.888261448154201       0.489744401969722     
  5.654470163363855E-002 -0.410490641552284      -0.391336459186562     
 -0.580531478759169       0.246623640456842       0.507802939525630     
 -0.322037584842916      -0.626938095037418      -0.779441780541979     
 -0.220888881099711      -0.475928290474384       7.874151796540203E-002
 -8.185489629831688E-002 -0.201791147637113       3.961512897316512E-003
 -0.460560506362493       0.188426612340984      -0.308007881556551     
  3.237922015968169E-002 -4.456565591721726E-002 -0.440946103738279     
 -0.541470205271641      -0.572023212096614       0.605989446231838     
  0.282071937708516       0.883551460621465      -0.236370458416397     
   1.63704123143439      -0.576654934129444      -0.458603658341953     
 -0.732553148574911       0.466329679116739       0.106760359870399     
  0.916359141813567       0.510821989949705        1.24094800751754     
  0.544428529626683       0.441443056205204      -1.664685455687229E-002
 -0.226376371509044       0.464521841258368      -0.115930685172246     
  0.832180619522950       0.500679921490509       0.110481050433106     
 -0.905202852015553       0.318986072439856      -0.285486826212022     
  -1.03493450175211       0.792323291467459       0.150402574563680     
 -4.817492138735377E-002 -0.625741908859394       0.241513425499651     
   2.12503383711338      -0.906914552723331      -0.456630182889185     
 -0.693938859583428      -0.385824690516599       -1.35804862107634     
   1.01849986666080      -0.292434901752137        1.31138451771143     
  0.684238722446208      -9.237120579014592E-002 -0.234115931286728     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.01413598919773       -31.1707007722874        1.98641756260962     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.47365593866371       -26.1290446450355        11.6407999761546     
**************************************************
     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
--------------------------------------------------
  3.569065472816966E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79660245175613      -0.125513141805376      -4.432194396791083E-002
  3.573958458273801E-002   8.13657583511221      -8.690041922020088E-003
 -2.797440949844785E-002 -3.057634306725257E-002   8.04429674029820     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.50647938000406        6.91698534901666        6.56114464353353     
  0.661879925114081        6.57031504970218        7.19413675669827     
   4.44312151082698        2.94149861178134        6.68361950943155     
   4.68323224767552        6.84942754239986        2.65127147903176     
  0.574544918295798        2.45436384664024        7.07386212344475     
  0.718835002161748        6.56038465556816        2.95826958773320     
   4.71404994677334        2.73956153698396        2.85938032168036     
  0.728977498265771        2.50972207880898        3.04073301520986     
   6.52350010435127       0.598932164658557       0.762573768068482     
   2.69600250728129       0.634725122372731       0.827766426696197     
   6.42117846458875        4.67308270570340       0.849513640637773     
   2.52189160960224        4.57033676643750       0.705149328464930     
   6.43612784710278       0.530932223161278        4.73889294409953     
   2.51488196986647       0.589868863986752        4.72426828063985     
   6.64031924008578        4.61249346916828        4.91166998866305     
   2.52206839673749        4.74104327675006        4.97368740571355     
   6.89329659018428       5.173960515602078E-002   6.94601656510295     
   6.65065603602805        6.52305943188762        1.07915012393393     
   4.61067855868216       0.310941504144072       0.547365201127062     
   2.43424813253631       0.163481387327046        6.92514465770738     
   2.41437975073198        6.56087074314186        1.27556782914396     
  0.736537984394310        1.07959260306469        1.06182813996959     
   6.10170355761406        4.96861314028836        6.71079321143061     
   6.24378321252285        2.74169311376992       0.423837697766208     
   4.54292422468840        4.70102790059605        1.44084596288845     
   3.01546915969838        5.09416808061151        6.83196960235915     
   2.70501091654109        2.70990912322548       0.328167267410364     
  0.452786733753994        4.66102734898285       0.577852631087262     
   6.36620293226568       0.865653039834230        2.69940053314130     
   6.08705146180385        6.68564085043302        4.33482602510626     
   4.51737682788081       0.827819683157646        5.08018061268342     
   3.03688677605339       0.860826209162301        2.69769484183991     
   2.75276263446650        6.81391894532668        4.53881301813533     
  0.590618982257504       0.311655872426411        4.49754244635114     
   7.00173508983223        4.23015738206219        2.99837118175167     
   6.61744077544317        2.44594412839418        5.12475456194818     
   4.34754473643898        4.35234994926897        4.69951401549104     
   2.22646838202275        4.55385432708338        3.19224315941455     
   2.06531408190863        2.53532046321614        5.00523389297229     
  0.631161203066541        5.07810111035482        5.37511203029824     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.793625589198     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.491487700652102       0.179876558661466       0.163793235036258     
  6.572166914821484E-002  0.823042239785620      -0.246777598729336     
  0.954458664283318      -0.577887074636829       9.674261601752294E-002
  -1.76916069363569      -7.477975614189764E-002 -0.940140493950863     
 -0.537430396413179      -0.222678217290869      -0.497768409365561     
  8.739358677827067E-002 -0.691797543047845       9.926295189770526E-002
 -0.165726932778421       8.023815951371650E-002 -5.553476174714249E-002
 -0.317199161831905       0.466550014144557      -0.127692963899353     
  0.240644778942391      -0.191678614741009       0.235069631696622     
  8.706730156389601E-002 -0.574087306691718      -0.742240440943624     
 -0.598034251082290       -1.10288959268595      -0.172711494848430     
  0.726744033616619        1.78308737407371        1.81413058559458     
  0.378145432606419      -0.227719471870290       0.565476569566512     
  0.160206831376661      -0.263678459909419       0.998864171774579     
  -1.79002651441340      -4.173670468547306E-002 -0.600507516024923     
 -1.747325579231377E-002  0.191713726934480      -0.485115793450841     
 -0.526623600938430       0.938678423618969      -0.160451945300575     
  0.331850698062535       0.294819025841659       0.674911200646787     
 -0.140122800538726      -0.192959833746146      -0.157544322620131     
 -0.578513775300596       0.441459476939963       0.556503067268850     
 -0.417615457555812      -0.676903915493400      -0.811074823402135     
 -0.475075870674227      -0.501745011117504      -0.162977085386830     
  2.696276486677155E-002 -7.311870352805042E-002  0.258471131854854     
 -0.280034252594821       0.197683236002819      -0.169523815201552     
 -5.065006806411158E-002 -0.208202399358113      -0.490081633091721     
 -0.673853344693951      -0.658863923530835       0.440679023183206     
  0.144115480192305        1.19149351548801      -6.357132591118941E-002
   2.28811156088112       -1.01448099658828      -0.521007975772927     
 -0.612664771007368       0.407923376837292      -0.400574702711823     
  0.987378060843931       0.771658429989281        1.26675590575191     
  0.325423078440232       0.252476604727412       7.607838861093018E-002
 -0.193715763596364       0.694296525257964       0.143640374133138     
  0.605983321992493       0.276190080701391       1.029951645880184E-002
 -0.595460911656676       0.315162339288656      -0.222157097913294     
 -0.659469349191717       0.219118486853509       0.436980338124055     
  0.313471731682701      -0.309061408612049       9.322183060881066E-002
   1.43150734214494      -0.807786295884125      -0.414822402252118     
 -0.824835994530582      -0.792314427277059       -1.55344662352720     
  0.678151408210857      -0.314925726045259       0.998516474578088     
  0.876758919212797       3.273377610380363E-002  5.013141170124095E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.92344429838894       -31.1607210104512        2.99517270195533     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.12690418867665       -27.7889580931546        11.9209733933370     
**************************************************
     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
--------------------------------------------------
  3.569065472816966E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.70768965165111      -0.165707464002712      -7.383478693794643E-002
  3.652874664163744E-002   8.34041369316800       2.177464962035766E-002
 -2.792137872594227E-002 -3.051837983866430E-002   8.02904725771945     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.68126758074845        7.05227920784577        6.54589868581432     
  0.714172754217314        6.58373769861284        7.10331242877991     
   4.45814428002773        3.10173962939429        6.93839633581544     
   4.47231058570040        7.08230150927883        2.55701676989790     
  0.687914916720786        2.37552052506487        7.13243003207553     
  0.686408043256745        6.54647082695832        3.12753280974815     
   4.63293651150122        2.73281355992963        2.67690763850472     
  0.688394285466527        2.46570810294416        3.11636348974294     
   6.37236709639555       0.443154248140448       0.922634153623730     
   2.54557105894452       0.682192245798045       0.978793805613901     
   6.60870194646152        4.64400617841655       0.935705284109650     
   2.68642411520648        4.67904016052255       0.935320982731576     
   6.59780686221659       0.671833713844926        4.89444809847844     
   2.74326928277144       0.734727680760854        4.95104297508113     
   6.45005553163089        4.74940735994676        4.83804707230660     
   2.63819920917250        4.78541133831976        4.87447985232036     
   6.74886071615275       0.138431755077259        6.96854843908096     
   6.92082798215274        6.43463468734362        1.13835346754012     
   4.43047212263173       0.217553850476138       0.566406602792193     
   2.29873804930101       0.488996080530821        6.99532907951374     
   2.38267244616766        6.50127292691937        1.25151619758572     
  0.663956342916229       0.971585448222496        1.10709937656037     
   6.19590625678847        4.96775995942329        6.72966043756099     
   6.15068879710215        2.72182424707782       0.657662792369271     
   4.64435983300332        5.02775850528231        1.15975469199354     
   3.01530628478823        5.20944315602706        6.86281622631408     
   3.08713053823747        2.82060604892463       0.705822654261361     
  0.848521458921152        4.47418568582494       0.497515173807477     
   6.15926340734364       0.705082393268571        2.89340718415582     
   6.22065182727264        7.02362428353889        4.59302728787240     
   4.50210818202880        1.07422365353148        5.48571730312030     
   2.90442060599742        1.08535702296308        2.94517202971236     
   2.94232218157942        6.85138307122700        4.41600265955918     
  0.865301112558263       0.345339381722544        4.59075652630840     
   6.81719138254945        4.25458892782060        2.98834959447658     
   6.84468940298333        2.52734689793507        5.01771483457430     
   4.65046265700918        4.28923641506249        4.61276103098715     
   2.55059719022658        4.27181397808662        2.89838083292995     
   2.23639707811909        2.85932132883723        5.38336686819427     
  0.737037643173188        5.27855676033014        5.18567667653187     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.064290409340     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.330423941951225      -0.132786804128160       0.244748848189111     
  0.410511418139986       0.725278821820660       0.567490929549219     
  0.823086459532814      -0.383576114978649       -1.37969343209547     
  0.169591622822421       -1.32794406299947       0.944217754564952     
 -0.445338120721568       0.346919447896325      -0.490316251222272     
  0.506605266172212       0.979232399980671       3.284061596848082E-002
  6.311531014930209E-002   1.03083900526438       0.743873265984503     
  0.555177319773074       0.610626536373266       0.222183987856085     
  0.974834564661638       0.593121593675664       -1.04303732415196     
  0.700934266453942      -0.196165538550193       -1.13528885754859     
 -0.887747373579243       -1.11056709680041      -0.508817620714557     
  0.590584997906843       0.869118451850336       0.266606906426293     
  -1.15914160429103       -1.79245740204294       0.141675597290436     
  -1.33733732307494      -6.687398072112784E-002  0.457293634172037     
  0.509629028355564      -0.673681221300679       0.315769567830032     
   1.02567866088327      -0.328129515257877       7.327495433739947E-002
  3.264726498891250E-002 -3.094709393904378E-002  0.126129176889663     
  0.162220596519871        1.39465436002262       0.125630104746498     
  0.854878700151440      -0.462478300097964       0.793274238830177     
 -0.408464991982473      -0.628693512925054      -4.779801706311344E-003
 -0.477303466683885        1.34861702624069       0.399943945023317     
 -0.421099118788785       0.173812441463922       0.918607773807955     
  0.128703718414190       0.547659314559208       0.388237612843011     
  0.448173699391952       0.257042017894791      -6.285281694926858E-003
  7.860999160271206E-002 -0.149900365376423       0.247262603061712     
 -0.133290814426682      -9.567483491618865E-003 -0.839937674468721     
 -0.792008129272992      -0.245111428018285      -0.233512647685816     
  -1.05355151212696      -0.460069451202918      -0.167955693886710     
 -4.869634035166835E-002  0.457318505493956       -1.06223461473437     
 -0.270789564673894       6.334835709126417E-002  0.126792748877046     
  0.672696988763918      -0.603792588354702      -0.650030458755619     
  0.138586022311164      -0.610525351507555      -0.360387751646130     
  0.589085588529354      -0.196380216545181       0.394212988878785     
 -0.658248916525618       0.542664112253440      -0.262024809434373     
  0.647276927594744       0.454939942757353      -0.425027293673263     
  0.734180049561214      -0.930714442655908       0.542761026408986     
  -1.12582030700803       0.170055292758187       0.149675522045338     
  -1.20750826956331      -2.176042230763074E-002   1.30506092771396     
  0.310715831042366      -0.143770297483593      -0.470821010820802     
 -0.409042012064826      -4.272254778458906E-002 -0.515962899854086     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.40382977255690       -54.3289538643004       -23.2939467615461     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.84653563957017       -31.0627630634963        2.63481547520899     
**************************************************
     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
--------------------------------------------------
  3.569065472816966E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.70519344648156      -0.163122191521656      -7.185805914826696E-002
  3.655726804866344E-002   8.33639041710778       8.431560981363769E-003
 -2.790946139869379E-002 -3.050535406643622E-002   8.02562032151394     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.67611754928217        7.03476368226400        6.53931021181348     
  0.716364369630660        6.57966098738110        7.08354272256091     
   4.45778974736942        3.09539559286861        6.93610663688965     
   4.47575196623499        7.09044953923026        2.55985633987133     
  0.696434493226606        2.37263561097504        7.12540334059967     
  0.677036711082813        6.54882153970842        3.13280025441835     
   4.61973366760010        2.72752076376998        2.66328047937174     
  0.684994100891416        2.46421138662856        3.10893079082952     
   6.37554778158134       0.444113694140305       0.935852145514574     
   2.56000512721777       0.680573291689268       0.974919556707902     
   6.60719131389711        4.64095975165027       0.956973201262896     
   2.69895151608580        4.67010598841178       0.898220112306028     
   6.60436806801614       0.642569347689663        4.86909585072134     
   2.73685008446760       0.741021883263994        4.96628624055227     
   6.48121871811040        4.75633143883845        4.82685620993563     
   2.65522366565840        4.79204624051264        4.87932200698647     
   6.77754462346251       0.130223059703324        6.96151484206203     
   6.92122198270865        6.47322752606164        1.09352059738179     
   4.42850074203668       0.192041211560628       0.590410489382849     
   2.34359564042200       0.471070554519458        7.01925895067558     
   2.39139532839113        6.48385086732309        1.25651934180852     
  0.625760352083681        1.01495102400655        1.10240513113028     
   6.23921406032801        4.94942093996356        6.74010885841469     
   6.15210626659898        2.76392648485356       0.646433632219222     
   4.61667054650998        5.00059015122873        1.13788164205620     
   3.02751840984173        5.21141568074350        6.87473872994294     
   3.08248001615403        2.78997715925882       0.683964345411519     
  0.862518955421725        4.42138863831925       0.464422163071837     
   6.19931267158408       0.716289778795492        2.85546396279643     
   6.21205030039295        6.99724157516487        4.56010239812364     
   4.51065752769268        1.09058725595625        5.46686050391187     
   2.91795703267831        1.05843466909935        2.97103835133846     
   2.95327682812919        6.82506860350798        4.41734634888471     
  0.845032933353714       0.382265036907943        4.62178794228857     
   6.86106384030931        4.25202666409821        2.98622296094889     
   6.84669208837934        2.50077872146165        5.06431088677608     
   4.64306803844215        4.26965087805626        4.57967061515948     
   2.54310101496688        4.29797438773624        2.86393498335205     
   2.23164921087232        2.85986246531717        5.40333138029371     
  0.743613697467642        5.25628383466885        5.18304094811708     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.216376630604     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.176599942143769       3.458567343621879E-002  0.323380135921680     
  0.296246354935781       0.712984833027946       0.686964849734336     
   1.12274793493726      -0.368962326688902       -1.74736620277265     
  3.517653969929400E-002  -1.47325183892171       0.924132803164242     
 -0.695702369041555       0.237359990386325      -0.604231463164535     
  0.724171800912632       0.871008106359508      -0.114830757685103     
  5.591324142159985E-002   1.09355263639170       0.929610757960027     
  0.597752369353617       0.651442379157690       0.291253089631835     
   1.08601559131361       0.434179625133708       -1.57409808514040     
  0.118622498862690      -0.138585137142983      -0.880206675283017     
 -0.708553807996592      -0.699242153183829      -0.870679693856807     
  0.272210260254092       0.958626431718896       0.824182537625385     
  -1.16043991637873       -1.17224248290964       0.635213921512231     
  -1.04702897074803      -9.754080140494513E-004  0.537459382276570     
 -0.182752558926091       -1.00346988757196       0.598956852352321     
  0.689432637494877      -0.447374314156846      -0.124078767961023     
 -0.243541419863962      -0.147203996797270       0.256455086227005     
  0.112442865496802       0.681231214150878       0.415115033512596     
   1.25258605614838      -0.387394625326491       0.702129240737928     
 -0.515401516887621      -0.664331042499464      -0.404591616819782     
 -0.603836968393750        1.15592296690648       0.290327803836817     
  0.154664714353706      -2.384683603120543E-002  0.992473782538434     
 -9.704177782682748E-002  0.655965402707345       0.171734336876826     
  0.338385290809894       4.228076032177296E-003  0.168378364779250     
  6.624480849121628E-002 -1.663702114758897E-002  0.385904015323782     
 -7.504865541124546E-002 -7.403944037384722E-002  0.405253803628988     
 -0.778154065520135       6.144011266312094E-002 -4.745611817468429E-002
 -0.530423119754488       2.722166913601750E-003  0.120655300155194     
 -0.264636494927218       0.401798475142304      -0.681124891325794     
 -0.205329863792045       0.194757958785622       5.068995033621364E-002
  0.768110077843538      -0.825202061787370      -0.642243989326423     
  8.489020834595636E-002 -0.540182599067252      -0.475699310546907     
  0.409705175264939      -0.315168976347081       0.475249740894289     
 -0.631688848599064       0.198547420023931      -0.395145966830797     
  0.482366271793056       0.493371644281283      -0.593464329804817     
  0.677943388623921      -0.993172151828425       0.181047625458782     
 -0.376093165340679       0.317525802295110       0.297286188793694     
  -1.08446700659240      -0.280763032698738      -0.227919537869465     
  0.520744555818055       0.216440075102331      -0.716672743845783     
 -0.537218103703989       0.206337975239263      -0.563763278489136     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.74665014391893       -56.0898932841657       -18.4342544954776     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.60605324983755       -24.0102224645513        3.04540647501223     
**************************************************
     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
--------------------------------------------------
  3.587741460708573E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.70205345174670      -0.156747265095085      -6.925896676019823E-002
  3.658301169854407E-002   8.33057531252494      -6.381147669845155E-003
 -2.789614417330837E-002 -3.049079818983680E-002   8.02179083182360     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.67049775432150        7.01862693254744        6.53226676305123     
  0.718698633720214        6.57758130831713        7.06264282765096     
   4.45927177590547        3.09014591703495        6.92948823550506     
   4.47912119742392        7.09728782735076        2.56249976199244     
  0.704041584123122        2.36937459470330        7.11685114382657     
  0.668465696741094        6.55241108485653        3.13625545414117     
   4.60705232498136        2.72709331409778        2.65156701839030     
  0.683187621636563        2.46290538495727        3.10119007310446     
   6.38487404649345       0.450766302270359       0.942224227425712     
   2.57580069207560       0.678227630197340       0.964215708108576     
   6.60389150014243        4.63835551647731       0.973733231729926     
   2.71387944934557        4.66434413781275       0.865148681005285     
   6.60721412940703       0.610886883667834        4.84572302662070     
   2.72434803439345       0.749585129090102        4.98328321622298     
   6.51225426255616        4.76203898547574        4.81553574977230     
   2.67490569453419        4.79512241393016        4.88347611626779     
   6.80152940047059       0.119144365820868        6.95611312109927     
   6.91997934655582        6.52497848187559        1.05407889206330     
   4.44076240507113       0.163941226774342       0.624156877505052     
   2.37848392286383       0.444820229277338        7.03558905995017     
   2.39236111450997        6.48606008769998        1.26911671313062     
  0.593718495472401        1.05847092834071        1.11509225209964     
   6.27926981250741        4.94073618016976        6.74884349086438     
   6.16048006247380        2.80625599642962       0.637884377165861     
   4.59111774237745        4.97342951126782        1.12131672210447     
   3.03810998269406        5.21556145543200        6.88328344082153     
   3.06774199657529        2.75872141920340       0.661595863559312     
  0.865161109681295        4.36705174548389       0.428522262297004     
   6.23486986292765       0.738347370231495        2.80835508226078     
   6.20431417047625        6.96701179521710        4.53067614019441     
   4.52598251534157        1.09887203218515        5.44098705388029     
   2.93400671717640        1.02359391826921        2.98635194715567     
   2.96924413462274        6.79881327928462        4.42151160277401     
  0.820100123448428       0.416570487126169        4.64501963541120     
   6.91007413992585        4.25735884711561        2.97406306974980     
   6.85518254548296        2.47227004809803        5.11457094598871     
   4.62913822103198        4.25646539352156        4.55647925280143     
   2.51886602296124        4.32075860951948        2.83660980374765     
   2.23109575169381        2.86198099563682        5.41289077773611     
  0.743772207008879        5.23720021805122        5.16789592175618     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.306714585880     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.126690664915202E-002  0.236021610626422       0.406672126307381     
  0.210828276195263       0.687823937899854       0.923456604425896     
   1.32873517859565      -0.412289862180238       -1.90337357679343     
 -8.619398541665926E-002  -1.52704468513828       0.869057544056147     
 -0.858232739430337       8.053994205582690E-002 -0.631350691501889     
  0.973129120313694       0.850600716762752      -0.442813169943268     
 -3.090481660996217E-002   1.00997208581485       0.966061518422375     
  0.718636736812804       0.680342601375196       0.314338971093260     
   1.15394709024991       0.183773366662075       -2.06555538395677     
 -0.263555682971170      -0.166695328876893      -0.521121363174920     
 -0.441328508759783      -0.103658103129144       -1.22010718579770     
 -0.338639581872182        1.09330659965709        1.20035285025281     
  -1.19938757242730      -0.478565296200428        1.06213614728016     
 -0.668988685639945      -8.799604080420527E-003  0.465420093531523     
 -0.751512398357831       -1.27768120773258       0.814795357881907     
  0.420152404301139      -0.537476000038150      -0.362774415859847     
 -0.429512260797931      -0.231026209676277       0.376672934176975     
  6.535339610882648E-002 -6.313264810757854E-002  0.682208054776957     
   1.40422067504463      -0.250133923692842       0.470786177185496     
 -0.560159535803408      -0.675221081460918      -0.739547716085746     
 -0.639741194944402       0.883926129806698       8.379532545240012E-002
  0.623291590680851      -0.197797540153683       0.873453899300183     
 -0.319159252541066       0.700278533124934      -9.722862838567296E-002
  0.111886889310323      -0.321327483740303       0.258773284778731     
  0.232126172075865       7.297731896857418E-002  0.478406669792946     
 -7.517569090668234E-002 -0.144188896169689       0.698796826617382     
 -0.599401300075879       0.313854378777088       8.783595816524141E-002
 -0.106550489165251       0.557649642714451       0.375535653533872     
 -0.504026032966043       0.352946988667955      -2.910200645593842E-002
 -0.111146406040396       0.312979841427208      -2.272428395186675E-002
  0.737911977543906      -0.979086796148028      -0.599046795826055     
  3.353561815345560E-002 -0.390752157843391      -0.540905926423853     
  0.250747502038323      -0.232270942741905       0.558644970879401     
 -0.504027652380050      -0.145945065277817      -0.486722660398755     
  0.174150685614649       0.529730198100246      -0.531396537010862     
  0.494368609481146      -0.915783974024922      -0.205644708247646     
  0.107495240703863       0.405678501416460       0.388520933366963     
 -0.910815862212019      -0.490043648625956      -0.599561035501077     
  0.686436343968486       0.283071548403968      -0.803954580817927     
 -0.284174393621974       0.325408540107609      -0.534941792339728     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.03733327699642       -55.3190145488105       -14.2970495789100     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.21390267506354       -22.0970189765121        3.59506122320302     
**************************************************
     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
--------------------------------------------------
  3.587741460708573E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86771260502245      -0.235929223401637       0.143272333059638     
  3.588974646063784E-002   8.03240094282150      -0.184184043329728     
 -2.809982461330214E-002 -3.071342319268766E-002   8.08036100089167     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.79470355936331        6.63250405247629        6.84938944394699     
  0.863297164731755        6.29192563437373        6.99187763938440     
   4.80280526891798        2.70918934431463        6.92122666528386     
   4.91323745561338        6.64407847020956        2.81911686826543     
  0.956913727253688        2.15552622945039        7.13817018334493     
  0.901787895250143        6.06717090645757        3.19216249695540     
   4.81655285801273        2.59076872771958        2.86662390758233     
  0.888553702327659        2.28037737630783        3.26297956471702     
   6.87793203039423       0.294529620080607        1.18299481554162     
   2.89849971253740       0.561117201322344        1.09695696249527     
   6.91323855225697        4.28535855550871       0.984997713957168     
   2.91330840969893        4.60280872101974        1.05249428640723     
   6.82509723038642       0.164389546479829        5.20889124943676     
   2.90089650819955       0.476551975711307        4.91133684077354     
   6.88186801337930        4.31062468155694        5.06755654235923     
   3.05870807389346        4.33039347890138        5.01210782626928     
   7.20540677309114      -3.459397330934817E-002   7.24442941576787     
   7.03310559628485        6.15000357864194        1.44773672697219     
   4.96400710420017       0.147413376802893       0.688383365240898     
   2.70369360612582       5.715614451279949E-002   7.28497353591721     
   2.76515673419838        6.85511905388644        1.38739458473014     
  0.857548993181907       0.754670124519325        1.07473005357658     
   6.62548505690831        4.66700548174105        6.95901502482339     
   6.45326889571291        2.42902283342246       0.677724826734043     
   4.79769423031519        4.66775516756008        1.42584278014207     
   3.49392023982505        4.63828949937391        7.05370769849068     
   2.88894577099764        2.51217725548047       0.609166177234700     
   1.13237009511021        4.68853714536267       0.559687262991319     
   6.51545972127387       0.661339790126132        2.92404268334888     
   6.57699070673020        6.34652591442604        4.64329743699066     
   4.88146553188980       0.654581442908905        5.31517237902170     
   3.14702303019996       0.941489091257004        2.97623376606066     
   3.32896115744521        6.53566284751442        4.50189151355789     
  0.968776109104004        7.96377925847059        4.39683362793400     
   7.15117191380473        3.84736043256771        3.21444558243199     
   7.18374376850874        2.17542122898998        5.50274864617088     
   4.98905432925616        3.98598143646163        4.82440274307809     
   2.52102548829949        3.98370659817233        2.95747451129275     
   2.55192085726158        2.27396462729865        5.30332595058389     
   1.02278964998950        4.76150478779350        5.29784131710433     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.884894309238     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.171575123200950       0.130652395514089      -0.258342901916377     
  0.429622181733455        1.43369461896864       0.933382287011793     
  0.821823225548191       -1.48387413715670       0.912815168308130     
  0.250684281768738       0.439564056968977      -0.694121881980667     
 -0.374964647936719       0.289714685298206       0.652004986439568     
  0.682327940306643       0.392927992846579       -1.96243810639359     
  0.856298093589128      -0.201316759208962      -0.477650088635703     
 -0.279262004614359      -0.507046478099761      -0.433407075571913     
 -0.580680023320105      -0.265914236988998       -2.38235539282340     
 -0.354261476492943      -7.725629640162612E-002  -1.30453270897568     
 -0.680205873047680       0.660445525469134       0.359908918744738     
  0.693728466424153      -0.592985223395981      -0.624104346682946     
  0.145899842322861        1.37322888508403      -0.378608525764549     
  0.671104998644914       -2.14277820921801       0.916913313723737     
 -9.050190932020402E-002 -0.875628128336149       0.840447913796806     
  -1.21972310667813        1.01773054639449      -0.236171370984409     
 -0.198663183536562      -0.617421616926630       7.867559592779710E-002
  0.304602841286392      -0.366574593862672      -3.803255205958998E-002
 -0.844667442521705       0.222160226889389        1.02616531880933     
 -0.451611461057463       3.211160686161710E-002 -0.824076761038660     
 -5.904809695157199E-002  -2.07812446543443       0.396035285802494     
   1.43168986899252       0.850863292513188        1.15097121427038     
 -0.423325876561631       0.145070131188226       0.668888257342559     
  0.533379180220049        1.27365965382074       3.770481834336886E-002
 -0.131874080568067      -0.395004349523123       0.232552303836088     
 -0.782209440481687       0.785703996626271      -1.571976593691021E-002
   1.02379467425889       -1.02389209042673      -4.021013237529229E-002
 -0.981002336279945      -0.934020740323289       8.844944047977082E-002
 -0.218875159294507       0.329336862017758        1.55345269851511     
 -0.177617402867809       0.583742626422589       0.219772741145645     
 -3.767995123091527E-002 -8.864166729048285E-002  0.309169467809214     
  0.120074272040429       0.280179189578007      -0.425877282470915     
 -0.604970682788916       7.127833466406184E-003  0.782195462136981     
 -5.599031646539935E-002   1.76785354450516       0.940741125013549     
  0.383001152829705       0.101110063292893      -0.839346909847342     
  0.364028276506818       -1.25121666880528      -0.373765369967470     
 -0.400453173861458      -0.212624804188202      -0.345534688639358     
  0.292188066108237       0.760149697230436       0.204089855799334     
 -6.062080010266561E-002  0.470971053817592       0.126857313627489     
 -0.185286627342691      -0.206256496203194      -0.785338690527701     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.19804289631389       -6.17585505731947        5.61216009282864     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.9392898255835       -5.17608754099521       -10.5915202145039     
**************************************************
     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
--------------------------------------------------
  3.587741460708573E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86387840934370      -0.237856480038354       0.136423033164701     
  3.586077308859995E-002   8.02996381315352      -0.178902880747423     
 -2.811466962563502E-002 -3.072964895751690E-002   8.08462981966016     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.80576184102602        6.64558604124634        6.84405243088666     
  0.873068366349018        6.29874694100142        6.98698934833176     
   4.80558473594590        2.71486412231511        6.93347337375536     
   4.90781385654869        6.64798852910920        2.82818742870457     
  0.952288692130666        2.14649768172369        7.14342847438203     
  0.901259384601384        6.06007082200343        3.20418848063085     
   4.81993226627699        2.59354167110156        2.86759832272356     
  0.906338348974847        2.27066501035080        3.26753319156242     
   6.86267275463093       0.277541417175596        1.19132245350004     
   2.90866781359515       0.558500052729566        1.08461444803562     
   6.92514348092150        4.28276513272159        1.00013307356389     
   2.91584182330638        4.57821505498599        1.04741927522096     
   6.81706683435929       0.183254292964502        5.20683350385730     
   2.91233078286615       0.454526570357558        4.90337299424906     
   6.87860236967817        4.31627589736441        5.05855714583272     
   3.04611757586130        4.29442742388797        5.01716575638907     
   7.20814669628617      -4.836077436780375E-002   7.21281582539547     
   7.06597551046093        6.12114420411232        1.47186000602359     
   4.96011153732174       0.150406707126658       0.690618105434817     
   2.69731376610311       8.951889099031432E-002   7.29932509311663     
   2.79773060142884        6.84337757348540        1.36853548369829     
  0.878413682714731       0.754269620217704        1.10073503384882     
   6.59468506739425        4.64408072507317        6.96299957073054     
   6.46654749175347        2.43146781529524       0.668458578716126     
   4.83608816762854        4.69911605256553        1.43419759125255     
   3.49536672713889        4.64062731623158        7.05920186686195     
   2.90062376673421        2.52398824873744       0.619473248854365     
   1.14240515235490        4.66554625905865       0.603045154545355     
   6.43401034621912       0.646350900558793        2.91893557616832     
   6.55880930886697        6.29813020208109        4.63810131955045     
   4.86639048966425       0.633609327285737        5.29966882008985     
   3.17983753313555       0.916268654923695        2.96367890420471     
   3.33994783835153        6.52571997461158        4.56347659216195     
  0.968041952074237        7.96887333764636        4.40542139609623     
   7.15142953055437        3.82845423191546        3.23913831294834     
   7.18546371215349        2.19920606140704        5.52295257719786     
   4.98418979880442        3.93411465951592        4.80135461027831     
   2.51946240333587        3.96417722961091        2.95474698148666     
   2.54906335225692        2.27776213070317        5.28504712533320     
  0.976457134704360        4.75171351495043        5.30138318950905     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.878856314710     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.588302353628066E-002 -0.198362983127815      -0.214862966563288     
  0.422735910890569        1.04588359594047        1.08462848439367     
  0.830950452186743       -1.36801454542302       0.795336289791910     
  0.110801811463576       0.336479011127816      -0.613530804442227     
 -0.239633249198327       0.361375221660712       0.674888587739871     
  0.728706679323533       0.324958667827314       -2.00619093712722     
  0.779755531108079      -0.204659228094372      -0.562588150326832     
 -0.265818187333410      -0.415042013714655      -0.460155306002537     
 -0.249893022041263      -0.103871847122141       -2.38616659107312     
 -0.321349647465947      -9.274675640617169E-002 -0.991169308103140     
 -0.767022148115261       0.518435186408352       0.238816231007299     
   1.11307350204376      -0.352561937192701      -0.466208782710800     
  3.031531397788478E-002  0.921397871325174      -0.554408696450122     
  0.488124951348672       -1.70028425378615       0.986621341705776     
 -0.509294405203319       -1.12453486737863        1.16633100742909     
  -1.08298046813484        1.16229664616708      -0.214922590531908     
 -0.187945071341665      -0.610564436737518       0.475637045554682     
  0.297953104219833       3.367443616704339E-002 -8.054648041800809E-002
 -0.699388603330454       0.210610570651050       0.808263744891099     
 -0.474576468025265      -6.935800071948964E-002 -0.971288919376908     
 -0.207698308283209       -2.00839318562903       0.393194251394375     
  0.894489416800270       0.764905004170090        1.07855971497119     
 -0.231116153234489       0.361446274279559       0.521572530820933     
  0.584782046405774        1.12644271872207       0.118201508675695     
 -0.424444644600794      -0.662473095301933       9.551600550921709E-002
 -0.802104925335909       0.776438853491884       3.260238423493553E-003
   1.02330338005263       -1.16182666255566      -0.121807121087939     
  -1.30035077181317      -0.697523762148587      -0.285716932282268     
  0.213187473497610       0.281876137675738        1.48013684914585     
  9.242209640445071E-004   1.11424549237694       0.289023730335610     
  0.193072853897140       2.732145200444624E-002  0.472272260387666     
 -5.225344130524278E-002  0.249053548083444      -0.358970957313183     
 -0.692154706137310      -9.367655265162617E-002  0.562515272370758     
 -5.774261675609099E-002   1.66107702435537       0.865798996696966     
  0.501002565533966       6.366409886013352E-002  -1.04339797472913     
  0.261126591631050       -1.42429264321770      -0.464248397255404     
 -0.270937677596779      -2.719004473732109E-002 -7.920066930082882E-002
  0.273705512867542       0.852085775722439       0.242212993844677     
 -0.124292312950105       0.163985587135093       0.186514816999860     
  0.173232962041500      -4.445291998718131E-002 -0.664980245153030     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.8924941483702       -6.17499073992735        7.74230428879597     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.4702912151459       -4.76747084643502       -8.56767107329895     
**************************************************
     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
--------------------------------------------------
  3.587741460708573E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84460638784497      -9.890689553714742E-002  5.189451374664337E-002
  3.623254729948910E-002   8.13950700664976      -0.147412191798786     
 -2.714191665213524E-002 -2.966641905767336E-002   7.80490582530967     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.11084651017458        6.63986230113206        6.53355048038561     
   1.31476149707295        6.73603622328324        6.92803236170793     
   5.12767690082927        2.60710653078100        6.62615693072353     
   5.21053368876886        6.76636372033644        2.58635151819880     
   1.36755478746817        2.76253671201561        7.02279261864773     
   1.17913860674348        6.37591452485557        2.91954291924113     
   5.21941235653338        2.56061852796545        2.77833583391956     
   1.38404176787873        2.44733231325458        3.02989315769249     
   7.03791172903998       0.561116478173087       0.975840286955760     
   3.13831558983427       0.485702352036765        1.03181369305448     
   7.01356528876747        4.53560690556234       0.881569105806277     
   3.22680586835762        4.65478273164256        1.02527604471708     
   7.09638612626452       0.446552774022169        4.77176700547299     
   3.23920995372354       0.458794706342746        4.85983547953832     
   7.14891522095568        4.62192063470488        4.80949381128746     
   3.14322725955950        4.59812516765855        4.78872095443262     
   7.15560414360453      -9.200600497055968E-002   6.98162255149405     
   7.24652889286012        6.46178757414043        1.27650155324868     
   5.05558336732218       0.214907975585960       0.864417422501315     
   3.22339591120285       8.741766658413445E-002   6.83455206678971     
   2.84984978461329        6.68132619910671        1.03624915817976     
   1.20943666421974       0.819227914085279        1.08538946518064     
   6.61103109494215        4.67924552936099        6.67972217782911     
   6.59992507193241        2.68728563780024       0.578282231840126     
   5.01550563358320        4.78129370131172        1.37873692454192     
   3.55167991813834        4.60575905345073        6.75370535443534     
   3.22836982945283        2.50786160377952       0.701527447367439     
   1.18094322191991        4.52324874711298       0.772453210844730     
   6.94671115414843       0.791493147717687        2.84589809717778     
   6.82745734941949        6.59818460343510        4.40733940261759     
   5.25614627906939       0.810004564012645        5.08629466162769     
   3.45531503819870       0.881295586891046        2.93336770696177     
   3.66953868545167        6.81101335581275        4.51087940979809     
   1.29642936196977       3.294153708400079E-002   4.62282775071155     
   7.33698074356574        3.90019395635349        2.92207465605313     
   7.72407413975454        2.17162847166279        5.23528798946388     
   5.08235709605104        4.06492839075275        4.49766514926839     
   2.70387536865394        4.55037362612740        2.84105673894756     
   2.80691738294965        2.29292645427829        4.95461832609811     
   1.15172036779311        5.08351303009839        5.04273745084406     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.297479719527     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.854975889948663       0.423804426712268       1.606307413172690E-004
  -1.05329941822848       0.212753320931450      -0.497221645907573     
 -0.388631982595905       0.344897985871857      -0.220845462343709     
 -0.238010551059401       0.381625537202135       0.928049375343391     
 -0.560818677944129      -0.906239541980391      -0.948176940079205     
 -0.380224510994601       0.716335902870911      -0.372978125423000     
  0.155648716745245       0.102941858309533      -0.295433629946293     
  -1.06609307635133      -0.482193983973742       0.150872094245504     
  0.500128454595408      -0.665968293988344      -0.700982672042942     
  0.579091446478438       0.768402901777433      -0.679884532434787     
 -0.182586821548186       0.163731531740871       0.464912774601280     
  -1.15371348445376      -0.507962715677589       -1.24952521557542     
   1.85601027152478      -0.700409669610475        1.82687522359728     
 -0.539311470170534       0.366459472882251      -4.906877290021993E-002
  -1.72282357800251       -1.54953903211010      -0.438877064684406     
  0.665002069308316       2.087108482963497E-002  4.391320316918512E-002
  0.366090828896616      -2.936691698787606E-002 -0.318612450125120     
  0.228013904529792      -0.818431085576635      -0.142705945432865     
  4.721373627951407E-002 -6.932450583144012E-002  0.121880081345807     
  -1.20478109449137       0.449216415229372      -6.501809493932563E-002
  0.194662173315363       0.753349356649939       0.299195334753867     
  0.112310291475372       0.126656992941978      -0.374654272411356     
  0.462831174852387       0.467908776450875       0.471313968062232     
  0.975191762989950      -0.435822152885913       0.473058243586658     
  0.337239699781913      -5.744110259333697E-002  2.813675531509099E-002
 -0.734479562259155       0.351351037952328       0.506983656744330     
  0.799875162679366      -0.493761606483244       0.176931878447500     
   1.05300440846485       4.002233434085703E-002  -1.06412821609941     
 -0.241252049688816       0.373669378736150      -0.223179502958306     
 -0.519522073727562       0.892517315750791      -0.311706355813279     
 -0.743985626089248       0.225082371300324      -0.249517119975080     
 -0.262949684772294      -0.671481793817616      -0.398787003948159     
  5.690436439254849E-002  -1.60524916149139      -0.114792097201388     
 -0.234454010663675      -6.880977158639667E-002  3.557601184506500E-002
  0.395550677441336       0.886494868903163       0.279244019954357     
 -0.740040148920341       0.375197905765545      -0.154975985344763     
  0.482241118880444       0.466875408978190       0.542775566622903     
  0.515335591494210      -0.725383834539750       0.852803958160842     
  0.183323574135614        1.31338877054056        1.04145732488891     
   1.09888867956340      -0.413295188090391       0.628209607816409     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.6919364092941        13.6870698256706        43.3628915317712     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.19881040000810        12.0413960747679        2.64630142873284     
**************************************************
     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
--------------------------------------------------
  3.587741460708573E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84464458919118      -9.385041371706837E-002  5.214592898188637E-002
  3.613503360235759E-002   8.13057063228642      -0.130568403529962     
 -2.715697440170622E-002 -2.968287734669530E-002   7.80923581861282     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.10902237367436        6.64866827300893        6.55402777717810     
   1.31714244031503        6.73394607843613        6.94469629518206     
   5.11890711841360        2.59643431050467        6.64418041425873     
   5.20393166398451        6.75023132774253        2.61526618504688     
   1.37024861729375        2.75689484868271        7.03675746614618     
   1.18223097104301        6.38474567301391        2.93770027480822     
   5.21127339536323        2.56633469004839        2.77253416324447     
   1.38702186282268        2.45673620174479        3.03078954576263     
   7.06345177946516       0.558479143338640       0.971888944058540     
   3.13523715920221       0.501863604697741        1.01715459400248     
   7.02414846419094        4.53640197134832       0.904265877650082     
   3.22098576102759        4.67403842208287        1.04778516143168     
   7.10904857226615       0.433006446181283        4.76124660394316     
   3.22319638407113       0.468183713506819        4.86369497704351     
   7.17457810930912        4.61021428248447        4.82329935479904     
   3.16338211298476        4.61963576733358        4.78189859669059     
   7.18930947650876      -8.800549018541687E-002   6.95170752530468     
   7.21170506063490        6.48489790747877        1.31551462784460     
   5.05970094909636       0.189948577105146       0.864873359112944     
   3.20716087031300       0.103507036957588        6.85193940746483     
   2.89680177355889        6.67376299078334        1.03815541335449     
   1.22402028469987       0.865480947048381        1.09544987056198     
   6.64589589234925        4.63650683073811        6.70791174973643     
   6.57886709999750        2.72285463930252       0.617823468479023     
   5.02556926782385        4.78646833142451        1.39554773254402     
   3.55243002654427        4.61413827027496        6.77003881646180     
   3.23265499494280        2.51837219299204       0.678947420771931     
   1.18257670152152        4.50653312444105       0.743559014369631     
   6.98863471447766       0.784691183004964        2.84223630902754     
   6.87161646048611        6.59494411121175        4.39834542376660     
   5.27498670380914       0.827573239900977        5.11343865702939     
   3.44115297375636       0.842259807843750        2.89567853766915     
   3.67677533897456        6.83591281910965        4.53600270098220     
   1.26320341709809       5.061547901346623E-002   4.58754393843994     
   7.31023792127796        3.90754783115998        2.93412125134695     
   7.72613168922950        2.12234509220956        5.26986948505761     
   5.11057691204410        4.09937727097710        4.50821224689235     
   2.70912016298686        4.51873263480243        2.86872126543038     
   2.79147490805174        2.33413691416998        4.98626412480416     
   1.21350394072044        5.05348650893828        5.07506365618806     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.362565264310     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.968541322966393       0.253107808252125       0.131801434816467     
 -0.987977868446470       1.938286189985332E-002 -0.583664401326252     
 -0.229222001082704       0.550401144639363      -0.235896929947899     
 -0.127983499774397       0.519297646393994       0.792976251125395     
 -0.645871268034175      -0.894209176385163       -1.30719819484967     
 -0.460182963557553       0.740243646069591      -0.339853938782213     
  0.268064975537482       4.265710297334625E-002 -0.108313304836933     
  -1.17272488436725      -0.643199812403785       0.378994251480781     
  0.251518039991079      -0.645402146351021      -0.715887422199596     
  0.925809608418317       0.588265198334243      -0.597615683948183     
 -0.380728993517973       0.342084329002923       0.395197990287867     
 -0.838890134758735      -0.725218895792401       -1.48553661508325     
   1.73260870271359      -0.519125228689046        1.87966928253322     
 -0.516967169795225       0.993414530127437      -7.779816004286372E-002
  -1.64044731342690       -1.36994344450610      -0.182578016909806     
  0.815996282698645      -0.251621312471467       0.581211587505526     
  0.259053830322717      -0.125836545508362      -1.978220738246394E-002
  0.668193661191126      -0.989083025160170      -0.312384026702244     
  0.140893787048840       0.176662808036137      -9.273806758667888E-003
  -1.15794260194733       0.398997296414651       7.765323742453341E-002
 -0.184991482734628       0.811151547664218       0.388570176446947     
  4.294168810232391E-003 -8.980465117614718E-002 -0.485418745291473     
  0.386904438392064       0.766689404353495       0.321923814144533     
  0.888913083268635      -0.962094754051546       0.435397141176472     
 -0.124395464677494      -0.134963969111635       3.493690378658173E-003
 -0.590337869369067       0.444409231682820       0.220321742799055     
   1.00977576529886      -0.543634718660183       0.404972269440909     
   1.19900548106518       0.420310094973866      -0.559306277173140     
 -0.502363391235557       0.532264454689805      -4.146678091089634E-002
 -0.640967861714857       0.621157723540540      -0.193316639852947     
 -0.689086904640858       2.270591923220456E-002 -0.487174124280609     
 -0.188575964398545      -0.266735645476855      -0.197245509002059     
 -1.049337972360665E-002  -1.97321149708347      -7.665848634933639E-002
 -5.563221309319961E-002 -0.218251751189247       3.510426224428306E-002
  0.698968669744608       0.792411343534646       0.183563840737892     
 -0.686131380035752       0.841285134030550      -0.307100049718975     
  0.108655840925173       0.374269434736261       0.446885190396952     
  0.469212851455757      -0.461854372568751       0.606783456064993     
  0.424194129997885       0.749534514045118       0.639996025377858     
  0.598007126651549      -0.219321080812914       0.402247134070574     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.8841877856256        14.8114580712152        41.5313666679714     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.40211318036165        12.2313081180172       0.386008489742231     
**************************************************
     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
--------------------------------------------------
  3.684944712293042E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84625308513608      -8.935324921172075E-002  5.524453020314381E-002
  3.603821346940193E-002   8.12149421391892      -0.114102608799077     
 -2.717456223263773E-002 -2.970210104299664E-002   7.81429335990048     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.10940545905409        6.65756543367009        6.57675369993317     
   1.31787232772038        6.73190445380494        6.96084955477603     
   5.10994608711239        2.58631538680392        6.66404497172714     
   5.19816145004423        6.73404858956020        2.64769563639280     
   1.37223554521032        2.74855023605479        7.04873144080258     
   1.18591760741725        6.39460002567088        2.95537178514262     
   5.20441459033216        2.57096243913567        2.76819422629043     
   1.38748913733594        2.46501232417175        3.03231408930470     
   7.09251193072014       0.551092855798043       0.968792945140490     
   3.13725144189074       0.519994583761048       0.998451255176536     
   7.03575918938024        4.54165667507696       0.931650109784616     
   3.21182758796896        4.68940126263560        1.06389627144736     
   7.12945455413627       0.416621208708632        4.76139890291354     
   3.20422357947906       0.480435139011146        4.86884633097757     
   7.19563785862094        4.59158964099567        4.84060004771854     
   3.18746831355715        4.63962554884535        4.77958154383139     
   7.22937655302261      -8.496355060247589E-002   6.92755508492511     
   7.19001386664014        6.49361514291626        1.34984565345194     
   5.07202496278547       0.168260891223310       0.866582426191147     
   3.17822983624175       0.125763438395806        6.87162170290032     
   2.94600304618322        6.66665027615130        1.04689210135838     
   1.23257497390859       0.909999480611143        1.09922867866554     
   6.69051682022821        4.60470701538416        6.73911490386600     
   6.56729025309990        2.73684612914167       0.663190451568022     
   5.04753112373110        4.78660678610992        1.41188375469745     
   3.54414020722592        4.63111756377327        6.78698759936982     
   3.25284414832435        2.53217608504093       0.663982265680123     
   1.19303567132657        4.49192677949258       0.707344478656627     
   7.02313299203494       0.784358769780830        2.84573889672824     
   6.90897741060671        6.60124202370198        4.39548878550387     
   5.28720316666038       0.841823599770344        5.13650634788289     
   3.42220508685898       0.798891597286045        2.86139018471577     
   3.68240708446494        6.83196016458388        4.56044518608788     
   1.23116706648958       6.632764191195870E-002   4.55807375036955     
   7.29634118239260        3.92937100676612        2.95078409651057     
   7.72144452797720        2.08382125072402        5.30255622744610     
   5.14081061789386        4.13419886150334        4.52454985922238     
   2.72484676466091        4.48032547119519        2.90474983595561     
   2.78514243437798        2.38569220684450        5.03413339386184     
   1.28422113168889        5.02167361693886        5.11423126255940     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.418896276984     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.934156977834746       0.111281495896812       0.263788757547152     
 -0.790991864555701      -0.287978917043162      -0.610532015437413     
 -6.121670029507581E-002  0.777921138784262      -0.157660208798809     
 -7.333870966112205E-002  0.622343267844082       0.596896994295737     
 -0.681831687678954      -0.881046406938238       -1.55359551024809     
 -0.444217008475669       0.636254944012413      -0.316445382116036     
  0.335794483058795       2.334626527647941E-002 -5.923558074477051E-003
  -1.22373782951088      -0.753360698991864       0.553590549726571     
 -1.511006795563721E-002 -0.547208193128984      -0.620872909845682     
   1.12536538223531       0.352437817886102      -0.416927411030497     
 -0.484369372214787       0.267173558203765       0.266891983013264     
 -0.355133060391842      -0.892926872953362       -1.55661544860743     
   1.37872886881282      -0.213055086170989        1.83342671468748     
 -0.341133880435285        1.17454887553494      -8.472189403774330E-002
  -1.39823041192754       -1.10606747140951       6.336983834970306E-002
  0.945338117036234      -0.483061956591346        1.12145691930090     
  8.470587894335932E-002 -0.153824837602856       0.135927648185887     
   1.03573636523829       -1.00035578774531      -0.432833212158587     
  0.274262004193665       0.362670244310843      -0.171804030961776     
 -0.983707284727428       0.323593965186363       1.313668222882032E-002
 -0.532581662199147       0.699397961989678       0.432531979920456     
 -0.105671576391359      -0.240995901314050      -0.552694258037485     
  0.285337803449051       0.944888547341811       0.202333177907419     
  0.801744789089449       -1.18386817433042       0.319251522466909     
 -0.774033396659878      -0.166469558402655      -5.524727310117293E-002
 -0.326776976833032       0.495741586366363      -0.127798390635881     
   1.08953111139293      -0.440115914115029       0.558547009353538     
   1.25861403294809       0.779186739091593       4.802571273529205E-003
 -0.660696788578093       0.578479522043446       0.185907907210534     
 -0.689285939673612       0.263718870195005      -6.215228181268097E-002
 -0.535669944470529      -0.209924060764098      -0.647723514961408     
 -9.269170043833846E-002  0.149503304673386       0.124383270254574     
 -0.172253666913086       -1.76718572494675       3.420624058898844E-002
  0.179334616496255      -0.280909827424073       5.513653914004631E-002
  0.951465202068787       0.650912610649781       6.893899679708757E-002
 -0.595768079765037        1.20125682220793      -0.432540315325215     
 -0.279880340811162       0.267421303438614       0.359706128729285     
  0.369677444730304      -0.220843395123033       0.294686810045571     
  0.592305811765882       9.122662605910821E-002  0.180362392658113     
 -3.716010805446261E-002  1.966016514051910E-002  0.146840778667398     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.8919535439561        14.4725756583240        39.2423426839231     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.92741853618246        12.7411267136434       -2.63645816748731     
**************************************************
     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
--------------------------------------------------
  3.684944712293042E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85016837210141      -8.483074206265148E-002  5.921195135372945E-002
  3.593951893221493E-002   8.11280859615844      -9.659963497829793E-002
 -2.719573283473522E-002 -2.972524074832836E-002   7.82038115973172     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.11301962602323        6.66642450962537        6.60101162894327     
   1.31738614182402        6.72920864095442        6.97796162298618     
   5.10257726991585        2.57827508416797        6.68551437126720     
   5.19294882313310        6.71976736754009        2.68390365850676     
   1.37334071785583        2.73885902851585        7.05915073107857     
   1.18895104193511        6.40548124189396        2.97451141586714     
   5.19921883801989        2.57629712936997        2.76510608232456     
   1.38693161140150        2.47141471177797        3.03600427955765     
   7.12364567308756       0.541424858994376       0.966004114791962     
   3.14517128834447       0.540265302804405       0.977376129748032     
   7.04537939455401        4.55016886678754       0.962381684092450     
   3.20112831612869        4.70109883172529        1.07324560752730     
   7.15673249711979       0.399816021812657        4.77257560325320     
   3.18426819488954       0.496517609396066        4.87375734496424     
   7.21292406576164        4.57086087984113        4.86022361304734     
   3.21643913161917        4.65718156509895        4.78274219821523     
   7.27395837392389      -8.382530555572840E-002   6.90762928593937     
   7.18693546206425        6.48315597922909        1.38215202183141     
   5.09380090033034       0.150610899254304       0.867471325707325     
   3.13702365458575       0.152295089158526        6.89121786770535     
   2.98960821036028        6.66262339693873        1.06553107071665     
   1.23588074798077       0.952168641728857        1.09678978645314     
   6.74355861383794        4.58962368272745        6.77364242707072     
   6.56555906526133        2.72896939429449       0.714130611553491     
   5.07403410878101        4.78634657393322        1.42875131648431     
   3.53309830445265        4.65118684906858        6.80189022441357     
   3.29042344961050        2.54540142911990       0.662660404367519     
   1.21134633050072        4.48964468609525       0.671501866349214     
   7.05189192208322       0.794082025964408        2.85352836694110     
   6.94017196494005        6.60867051419617        4.39773816314777     
   5.29566163182329       0.848585166293076        5.15169091028161     
   3.39772827587292       0.758650785346368        2.83879665707664     
   3.68732046865466        6.80765216008575        4.58635076466474     
   1.20597753546619       7.776372508973356E-002   4.53383478914278     
   7.30113729537787        3.96213132431296        2.97306527691630     
   7.70878966240371        2.06432654050187        5.33123905312858     
   5.16829229056840        4.17021410879852        4.54794889429949     
   2.75007856768092        4.44449986286320        2.94639930125213     
   2.78810631269194        2.43831676687193        5.08627799725396     
   1.35464691356991        4.99456512422986        5.15397077048659     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.465968590943     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.832468991376435      -2.935484414548373E-004  0.364028250100407     
 -0.556099778226881      -0.659482097454776      -0.588059377662182     
  0.129258277944978       0.952687132310119      -8.856809516835183E-002
 -1.566582884962654E-002  0.710791638137147       0.371613142481556     
 -0.675185709397492      -0.829642950049745       -1.64967888043997     
 -0.334868092918240       0.426236517976369      -0.350283833504414     
  0.395398141950295      -1.043077403051426E-002  8.302142284021567E-002
  -1.24689315722421      -0.800775125114330       0.641750447329207     
 -0.264191087908884      -0.405160708699972      -0.429557974397569     
   1.13024020566368       8.388430034913225E-002 -7.836308987663468E-002
 -0.449909674292750       8.751501101427681E-003  0.135405428028431     
  8.327551151763292E-002 -0.964012466284017       -1.51301413220768     
  0.854481172024888       0.187973823440445        1.67658720216225     
 -4.082588417595678E-002  0.970382003389758      -7.165907274510257E-002
  -1.13013257290787      -0.881977406773991       0.297486892193545     
  0.966005120593023      -0.654474806986995        1.59665685364095     
 -0.136198734914708      -0.147915822007746       0.275695062469423     
   1.24378669238036      -0.860905610771741      -0.500758826334476     
  0.436944485347402       0.463997100189183      -0.333743853389290     
 -0.688274735379180       0.267027733410191      -0.287313959299857     
 -0.785911554494532       0.438161796680210       0.418861079824922     
 -0.224136450962540      -0.314753850718767      -0.571239276348871     
  0.172494900768708       0.992560983407140       5.971986388323799E-002
  0.738952484735466       -1.01911336147587       0.120966236616564     
  -1.20421988180607      -0.182358116438817      -0.126832993692819     
  1.855260511989235E-002  0.521162256056263      -0.494184980595574     
   1.00390709575816      -0.181580483294429       0.608981860713037     
   1.10268031484565       0.993449530631055       0.506162972752476     
 -0.747040008572466       0.524620416760068       0.295595285028395     
 -0.701315299889819      -0.105782607659254       7.322112995632457E-002
 -0.465590311984686      -0.388046530015074      -0.677292290052380     
  4.106582513633704E-002  0.491369437334326       0.472125654078149     
 -0.367202306449132       -1.23497670569144       0.172494321324107     
  0.514415228371362      -0.219478744764086       0.146050759627690     
   1.09336158472747       0.506579039006903      -2.184722130527031E-002
 -0.444439106413853        1.46880300285962      -0.492372661952018     
 -0.515622078650635       0.110693606980659       0.252221598932649     
  0.252476551975680      -5.203921699079531E-002  1.191968167591775E-002
  0.687569411310615      -0.482961953225431      -0.228469343660357     
 -0.713916683895786       0.258298279593769      -7.464998147379506E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.2733641691435        12.3143506673224        36.6184885813432     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.72970861143924        12.2661466352857       -5.62317886949153     
**************************************************
     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
--------------------------------------------------
  3.684944712293042E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85532166124809      -8.043810312049704E-002  6.215130183983140E-002
  3.583832329456169E-002   8.10476981744348      -7.755371574703571E-002
 -2.721795988056238E-002 -2.974953515849721E-002   7.82677274959981     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.11985600393041        6.67596821911552        6.62672972493316     
   1.31572932502641        6.72579316023975        6.99565349313037     
   5.09726173132600        2.57119873336204        6.70735573107344     
   5.18868449571125        6.70703576669656        2.72185866245818     
   1.37350534259996        2.72756267775760        7.06702594739795     
   1.19154401994326        6.41628207526200        2.99518845739391     
   5.19631089492570        2.58208039194253        2.76228334119634     
   1.38472251882369        2.47659013461233        3.04271328328735     
   7.15494708732537       0.529228899494377       0.961834206400890     
   3.15934431241586       0.561067067318249       0.953964142110657     
   7.05297306404857        4.56225628763023       0.994266385262387     
   3.18979528351544        4.70907892970219        1.07533435034768     
   7.18803162989891       0.382735509052376        4.78975007111596     
   3.16380928816147       0.517853779568574        4.87843478951963     
   7.22659687605054        4.54803610235089        4.88086832858849     
   3.24815006506328        4.67135534755299        4.79364559260642     
   7.32069520307668      -8.467508492363972E-002   6.88942175450514     
   7.20547547756117        6.45863188372972        1.40233904831470     
   5.12253810472535       0.142596632319634       0.862600645791736     
   3.08726449689344       0.180750983520555        6.90579137052088     
   3.02363084478491        6.65819875179125        1.08991615869153     
   1.23536451709634       0.989551985737269        1.08277827537583     
   6.80234424658305        4.59048391747902        6.80508468792460     
   6.56956526856452        2.70199481993026       0.765169405696593     
   5.09945311243561        4.78165831255471        1.44953938140123     
   3.52283381148054        4.68300861922440        6.81122322727019     
   3.34569094925644        2.55451275378768       0.673223769005096     
   1.23295096686912        4.50056674879898       0.640661986403102     
   7.07212010856480       0.814789953450425        2.86573510915831     
   6.96115366864723        6.61544782241616        4.39715152107487     
   5.29715678790781       0.851810866566244        5.15624275172387     
   3.37279575822623       0.722718633141990        2.82703907408611     
   3.68892581610263        6.76837648217094        4.61356320608546     
   1.18794612559330       8.789826835226605E-002   4.51213924422178     
   7.32682518540002        4.00095410950147        2.99893315591509     
   7.68871553955965        2.06421736175291        5.34965289632845     
   5.19072545747552        4.20624772368815        4.57658590656261     
   2.78228588824708        4.41204359928346        2.98267015129418     
   2.80027581905326        2.48445560722152        5.13335857035958     
   1.41269764802173        4.97191151839094        5.19057361138449     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.542082175896     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.663435051998723      -9.133544048151530E-002  0.363716810756013     
 -0.276375424264211       -1.06982464069538      -0.547219082243817     
  0.328028680304737        1.04053484000365      -9.686537905935626E-002
  1.460914883910681E-003  0.802836461222676       0.163866209308172     
 -0.663574669058501      -0.717220482762257       -1.64276761185529     
 -0.127771401435488       0.152382286366052      -0.404071800082578     
  0.404468317780849      -9.279412173035879E-002  0.193567543462410     
  -1.20753900788383      -0.814589575145124       0.665058167634807     
 -0.501905300731446      -0.198924633114460      -0.170191463219216     
  0.981999191475252      -0.185134655027931       0.420977466303942     
 -0.349900079924390      -0.406478579077290      -3.817769650519603E-002
  0.439062508525416      -0.944163331875107       -1.39826257968967     
  0.202337618185090       0.695374220075163        1.44000012186209     
  0.326280629851661       0.558365718364879      -7.708133297017045E-002
 -0.913181498640246      -0.695527395141094       0.495913583691864     
  0.814483294350818      -0.762972346912077        1.86800694404177     
 -0.407071239681448      -7.355425308873563E-002  0.336643741821087     
   1.22292215065692      -0.580339418794778      -0.470323332048935     
  0.532388605600013       0.443588723448399      -0.449902753110959     
 -0.339414302495723       0.239826252108311      -0.606717846520860     
 -0.900628017941731       0.213003840057940       0.371582850969679     
 -0.238243748311996      -0.320865806709657      -0.499999759747107     
  2.819941609169225E-002  0.926127483745677      -0.103478762271585     
  0.745166170137253      -0.511418098702535      -0.113220298908372     
  -1.27484925820747      -0.147092903765955      -0.208988874782216     
  0.374674194653183       0.468193242037712      -0.707916662608837     
  0.747432987188005       0.131255970942016       0.554014305039379     
  0.793976908333076       0.977814158250959       0.843077469952021     
 -0.739861026651395       0.347354011242340       0.283039778100067     
 -0.660762377240356      -0.416642863688504       0.214066470425132     
 -0.318626668408863      -0.516609728814371      -0.567460211319959     
  0.159542973308551       0.726347343929223       0.627118508147300     
 -0.485090194121110      -0.687337446140554       0.261398929447210     
  0.757713726623096      -0.105640215417217       0.263584501681117     
   1.10021486362469       0.374050201691303      -4.246536144466825E-002
 -0.242054014217193        1.58986169323883      -0.463238542254440     
 -0.508101049717131      -6.110521903076557E-002  0.144321493823104     
  0.142383309473418       3.495988871375413E-002 -0.131808820235518     
  0.686045461669053      -0.761468422753782      -0.490338846180605     
  -1.31430855303089       0.434997930691784      -0.262812467885136     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.3888159548293        8.22358166380937        33.5190153176153     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.01126119355392        10.3786165155888       -7.14205135325082     
**************************************************
     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
--------------------------------------------------
  3.684944712293042E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86011948244903      -7.544960531949645E-002  6.605013622564743E-002
  3.573501118517353E-002   8.09702410731786      -5.752460834764820E-002
 -2.724389164050693E-002 -2.977787886271457E-002   7.83422966382142     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.12776318194975        6.68549165023464        6.65530120688426     
   1.31136793730939        6.72077137334982        7.01430909333831     
   5.09312704033047        2.56697998903268        6.73092936453236     
   5.18442472458365        6.69828602344746        2.76052624817148     
   1.37244257208609        2.71575023066837        7.07285217651778     
   1.19423374364826        6.42721161080593        3.01808182749581     
   5.19454205132348        2.58782053274106        2.76203356362904     
   1.38086502301010        2.48101036996798        3.05119843118788     
   7.18307900795215       0.515997242800899       0.958499532412567     
   3.17757412628920       0.581537944812851       0.932288301007807     
   7.05878593080643        4.57553598151649        1.02800711356333     
   3.18023501542852        4.71377375866313        1.07207563778184     
   7.21930703588871       0.370166440660550        4.81503513316104     
   3.14284006908888       0.542334934909240        4.88274761330772     
   7.23643154341869        4.52341581559295        4.90605804805436     
   3.28322193357337        4.68190199147063        4.81434412389170     
   7.36322311062684      -8.546999768180721E-002   6.87724776915713     
   7.24144249714280        6.42846918915208        1.41530436899531     
   5.15745781554443       0.142973065310760       0.855057694559898     
   3.03762830695062       0.211597722686686        6.91239291289962     
   3.04328099760460        6.65578610243766        1.12081034491500     
   1.23076023397256        1.01943927230969        1.06138826212230     
   6.86373920321196        4.60609515250387        6.83626281446397     
   6.57859368386347        2.66596960592888       0.814164044515202     
   5.11719342602522        4.77524625679508        1.47020035975219     
   3.51262399787698        4.72545182262183        6.82135735084746     
   3.40931545649704        2.56326047972397       0.694884194361826     
   1.26059587062392        4.52454317901471       0.625054236613061     
   7.07999924430882       0.840687965936510        2.88337774177686     
   6.97160362715104        6.61287581329241        4.39964328033218     
   5.29639200546451       0.849701932509105        5.15378019420987     
   3.35165989553662       0.695272476654552        2.82387746274582     
   3.68194358950420        6.72515212238497        4.64866426770361     
   1.18141832594760       9.754635239755803E-002   4.49497865765763     
   7.36584914731711        4.04367170965835        3.03193961131796     
   7.66447526477536        2.08595880256937        5.36215889134120     
   5.20596839773471        4.24247526637852        4.60938682788059     
   2.81349923582017        4.38071282349140        3.01309680439312     
   2.82152667918814        2.51722362395806        5.17241881356170     
   1.45201795127098        4.95593429355531        5.22129892706030     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.651680183393     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.511852344599187      -0.147370428281266       0.285673224183593     
  3.360509024944282E-002  -1.47286613033563      -0.502592920764940     
  0.546432486635325        1.00605999519919      -0.163303021169240     
  1.118385699363892E-002  0.879423748621797       2.197341185737407E-002
 -0.667754892346991      -0.486397019691476       -1.54779955530741     
  9.253170363035132E-002 -0.175594321129169      -0.462126557999418     
  0.395846186990625      -0.211894695693745       0.308065288556927     
  -1.15335816822689      -0.795424086016004       0.624799878309749     
 -0.713633406332451       4.136646957469571E-002  0.130786700942530     
  0.750568642242816      -0.440898863745428       0.914717441458905     
 -0.174266270203889      -0.875184885320180      -0.242543334655803     
  0.719396044379094      -0.823333568731581       -1.15531318810018     
 -0.466763390904038        1.12047259427226        1.10520380261330     
  0.698477767050499       0.133771219633119      -7.532748478844091E-002
 -0.675987186889746      -0.507142677909096       0.656316908088163     
  0.388748322989647      -0.811196493251333        1.88532284264899     
 -0.689827312053049       7.200757717518792E-002  0.337569959914791     
   1.01734081056218      -0.141421665709721      -0.358976597296694     
  0.536336448644776       0.318473122459176      -0.525973981265212     
 -7.073594750536764E-003  0.246489305449101      -0.765065830680363     
 -0.879749120586436      -5.196168349737083E-002  0.299490430555905     
 -0.175198797402494      -0.266200200510053      -0.356303322760740     
 -0.162727018829848       0.779324097556417      -0.190437061102363     
  0.744789623041104       7.551472343371968E-002 -0.371524430852966     
  -1.28637657817537      -4.489426587634547E-002 -0.266970479364298     
  0.695383091252172       0.340213053924075      -0.720408121940491     
  0.403147132143282       0.459255991279973       0.419732224465336     
  0.591040039643252       0.699145123309038       0.961534232491983     
 -0.642678148969049       0.104844317572532       0.201168320243449     
 -0.561340046882180      -0.439352390652772       0.362332838745702     
 -0.175312782481323      -0.572198749554445      -0.350295785749350     
  0.253036340604183       0.863564787475049       0.603094830550598     
 -0.468390305545215      -0.280074985043308       0.221117035192600     
  0.833980542899566       5.352878085720743E-002  0.394646888033675     
  0.985628153937533       0.221208129656619      -0.130044203237751     
 -4.442436353763017E-002   1.49899124450092      -0.389399286197284     
 -0.344747411242066      -0.234443673837642       6.573205904804579E-002
  0.118324495955259       0.105138482345738      -0.224514982303439     
  0.615055337797596      -0.742470509861116      -0.581276604317619     
  -1.65517407543609       0.505515323440974      -0.410675424434914     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.75705571996976        4.82075648320564        29.1643027229283     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.89130859317762        7.55617711995720       -8.00350103623075     
**************************************************
     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
--------------------------------------------------
  3.684944712293042E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02203552757681       0.190218270517563       7.721862393691731E-002
  3.344843728572553E-002   7.83674879001754       0.273111614420492     
 -2.806408608803063E-002 -3.067436058518137E-002   8.07008406218729     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.49761703453248        6.72147402419856        7.32435173585592     
   1.43431882948963        6.22262233467767        7.36637325344272     
   5.40651236893990        2.97228716105799        7.11607611702877     
   5.43466317847486        6.81718504445714        3.16781902821145     
   1.26439709441137        2.19803345797470        7.13105996734087     
   1.49911293220598        6.46421298764850        3.26048894204247     
   5.38442805869214        2.93477058928149        2.99554915435240     
   1.34866198485738        2.65020937706750        3.25492991898333     
   7.39713541263959       0.792269981868590        1.07737578300886     
   3.41802211133029       0.720753670283835        1.16225309307935     
   7.27247481530777        4.74629171288538        1.25378348602105     
   3.32870284401554        4.54852829194373        1.12375702102389     
   7.40262345216796       0.757584626273780        5.04147998449791     
   3.29283882756724       0.576014093789700        5.09768178215934     
   7.30183470130941        4.76413560614326        5.14582935720300     
   3.38237129287822        4.64132439815994        5.14702721859623     
   7.47786350464751       0.697094527433164        7.07527536264128     
   7.61900421897823        6.66974425925900        1.42926436377097     
   5.21619084074757       0.425903479994512       0.848392102003821     
   2.62846476452357       0.425007482177342        6.96343388266868     
   3.08927828989890        6.50466873484309        1.48333951124657     
   1.52551060147291       0.982826011145871        1.29739062522306     
   7.02667002148400        4.82284492832718        7.10653411384808     
   6.98958349564407        2.66599031484631       0.985820886303118     
   5.32153741606692        5.07830234812179        1.57586075205596     
   3.82006699951616        4.83968763285549        7.28183034011493     
   3.84616725204088        2.74307120894220       0.924641993977112     
   1.40576508564712        4.31358801226947       0.650776163738968     
   7.05828838469648        1.11091368086638        3.15311529611622     
   7.07690345541330        6.76019271368298        5.02470504399236     
   5.12766171319897       0.955574540590271        5.83197864888409     
   3.79440720127716        1.02789127426976        3.15441788244951     
   3.58456206136061        6.62172642861797        4.96187182345949     
   1.44286183257162       0.447564783271986        4.67281172866948     
   7.76728980977436        4.71581411256753        3.25356367143591     
   7.60004850635935        2.80764540779832        5.22830000936712     
   5.29756308584241        4.48122160438733        4.66916047733877     
   3.04180173317931        4.23365739131236        2.93421549257885     
   2.89974838697662        2.57535486246606        5.31307630259753     
   1.48833898197821        5.14909383749693        5.28069625343377     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.527225544385     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.344588216997647       0.619254775003223      -0.138790010435127     
 -0.509752210336881       0.623867914763252      -0.174778508978730     
 -1.091508724666897E-002  -1.37871653547180      -1.497253872398466E-002
  1.048573631184684E-002  2.019545659715595E-003  0.595180022001044     
 -0.350453307600518        1.29444507209508      -8.892730656651895E-002
 -0.790069031842150       0.241934422034631       0.101412304936304     
 -0.186031800888156       -1.18503411042883      -0.329578843171305     
 -0.104207165736792       -1.03601421989264       2.149234978919611E-003
 -0.307065809998525       0.118784231113275       0.264772910609350     
 -0.933603184973362       0.329608406345342      -0.663599841923807     
   1.26116857913272      -0.563446173172645      -0.605444056463884     
  0.795059999045399       0.681265713029069      -0.244040355388609     
 -0.689140705394335        1.21063686079157       0.383955524100921     
  0.236592122545766        2.53128724263692       0.344104920079856     
  0.875800796852083       0.288490601142611       6.427258820389098E-002
 -0.263045853913572      -0.271265006710064      -1.934129969881068E-002
  0.751772702972956      -0.631033500633884       0.168163811323143     
  0.349781516103697        1.09768180152304      -0.161651734047115     
  0.414242116307687      -0.521902483827201      -0.127324799578174     
   1.33566837911700      -0.916619687817503       0.260807326976319     
 -0.355681093635461       0.114708025828863      -0.211383146879889     
 -0.202571834437032       0.345676387214688       0.545399207898376     
 -1.335742966124957E-002  0.359107993209893       3.045876985146592E-002
  9.823378836314597E-002   1.09115104300987      -0.237655262647675     
 -0.288506007449340      -0.679245333249544      -0.282237114355519     
 -0.359165512240588       0.346378054678774       0.262012052252391     
 -8.978889865574538E-002 -0.346401192951211      -0.548744366503139     
  0.400807684026943      -0.387781510658493       7.209235184523963E-002
  5.552947022506304E-002 -0.675440191045521      -0.442230442241240     
 -0.367093190467160      -0.771105509047740       0.264815754589186     
 -0.738534183000374      -0.405436120195612      -0.907720838148532     
 -7.398909404501101E-002 -0.565283795656898       0.532038195183631     
  0.922328360201925      -0.511845781037255      -0.315748628851989     
 -8.472217486204405E-003 -0.116085782543823      -0.801367517801971     
 -6.242933710848766E-002 -0.434261866349044       9.275861995793468E-002
  0.261678129825671      -0.187501905417625       0.366808985913416     
 -0.285629288793755       7.031508351651625E-002  0.955722943453864     
 -0.291695216957054       0.422101345136504       0.621227742843094     
  0.181739389698455       0.793664630622023       7.092774832914921E-002
 -0.315600969271730       -1.02957104763268       0.329485318811914     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.73332935433041        5.23473064483090       -22.4485257007791     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.5124240101672       -21.4185938034305       -1.28503820852067     
**************************************************
     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
--------------------------------------------------
  3.709495026284199E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02376586904314       0.184620605672658       7.507934586103396E-002
  3.345093546054247E-002   7.82747145079256       0.260625071991281     
 -2.806627590330155E-002 -3.067675407781026E-002   8.07071376355184     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.48616354628947        6.71267505319359        7.31898692401477     
   1.44214313590855        6.21506520630996        7.35436418015251     
   5.41039800472241        2.97175148620844        7.11110846627691     
   5.45137210397668        6.81168033714615        3.15153548336937     
   1.27466194155066        2.19636215838580        7.13422492032759     
   1.50065695530228        6.45725421974154        3.23826273470267     
   5.38568663622136        2.93342437089301        2.99565576820065     
   1.35882705641921        2.65387084317988        3.24735797626677     
   7.39736448134084       0.770585054878350        1.06217810945804     
   3.42367119600368       0.752490331788733        1.15160871595505     
   7.26808421764307        4.71918776956669        1.22744995320094     
   3.30800403870205        4.50470967179831        1.12038923115580     
   7.38515722340477       0.727154169379219        5.04923657099935     
   3.32102927313399       0.589776324331766        5.09557410740798     
   7.32021599373998        4.74478234238603        5.16063294336864     
   3.39930947988599        4.64424496786815        5.12598950325442     
   7.44132809000002       0.639864488004731        7.02788206092642     
   7.58274498879898        6.64131584439299        1.41631090504851     
   5.25100059835054       0.443659022386868       0.895386721083641     
   2.62828157405621       0.440394935530358        6.97738823062873     
   3.06041181986281        6.53060202773059        1.46778854908961     
   1.54374714270930       0.983192137202231        1.31377904103131     
   7.01944818742063        4.80502638544932        7.13115917140984     
   6.99832340041493        2.67315231286885        1.00063141081565     
   5.31326390844922        5.06543823068528        1.53952744684776     
   3.80199357444333        4.83339351830309        7.26075016364450     
   3.84252101972967        2.71854776717773       0.894902886582513     
   1.39728688808721        4.32398701641879       0.678655258694404     
   7.07087735045989        1.07936067087994        3.16121937007901     
   7.11251025419740        6.71119790482974        5.01074659865772     
   5.13835197060833       0.925617769437417        5.80515976266125     
   3.74465889172720        1.04016165502153        3.14814145328184     
   3.59739648393997        6.60402563387604        4.91091262216759     
   1.48040426147768       0.427147107574166        4.64847948686824     
   7.77716139352776        4.70571779193172        3.23746940928806     
   7.61570542865791        2.82010791511881        5.19198318754762     
   5.29746286773373        4.44852739806718        4.67914310428225     
   3.04324044998286        4.24692352623421        2.88258495268539     
   2.90162707956528        2.57796501505132        5.27132365307915     
   1.43726903699844        5.20022991030481        5.31530448799030     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.363254470351     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.301299091846041       0.517014992203035       4.501609499434308E-002
 -0.499690069725811       0.765418975313657       3.614615856898973E-002
 -9.117240066587667E-002  -1.33440243070187      -4.354312149662855E-002
 -7.986281674162081E-002 -5.527135076521661E-002  0.530517389658281     
 -0.411045021989557        1.17556365254413      -0.195790069054311     
 -0.788692431505445       0.417579831387005       0.188902732031406     
 -7.499925388614137E-002  -1.36538296606409      -0.419976966211611     
 -0.267713412320993       -1.30441740333532       9.303589995879061E-003
 -0.265466023437175       0.288553665565883       0.378148827265261     
 -0.738568045195720      -0.166688497286023      -0.505843148257090     
   1.28551872426810      -0.284137221730502      -0.310197501700263     
  0.956740047265892        1.59390268382525       -1.04340844933551     
 -0.324341526119623        1.27773005190900       6.284222423741118E-002
 -0.286617160072329        2.02365101071498      -8.305011520495961E-002
  0.881048310417810       0.485499013330826      -0.299321550994102     
 -0.803222709689149      -0.180517271041868       0.225067041456574     
   1.02964064377751      -0.292201517680125       0.494111586551799     
  0.373339558906829       0.610586939400308      -0.254766632181034     
  1.398578961879013E-002 -0.550898651076048      -0.369960652839557     
   1.42653357037080      -0.805426408040742       0.119987097997121     
  5.426631731504098E-003  4.705647495544176E-002 -0.283792118988410     
 -0.502434092156956       0.501008390730313       0.301894282002682     
 -2.592611168775562E-002  0.292951031954462      -0.105031324488557     
  0.102684526159128        1.24520213190315      -0.371467827964804     
 -9.813632748497846E-002 -0.709639524084996      -0.148596884766475     
 -0.319566629837859       0.188699620299302       0.327074714166198     
 -7.257388780679269E-002 -0.532527581498438      -0.521369402501977     
  0.172788216320615      -0.616601873135817      -0.113992101280482     
 -5.511536178211388E-002 -0.609346868383201      -0.336537576422346     
 -0.691822963371675      -0.674552886251283       0.238909019737222     
 -0.684914082212095      -0.148015000037180      -0.791551785582691     
  0.331832562450146      -0.440828186185186       0.537945421403012     
  0.953943596570904      -0.287083864226429      -0.174781801493348     
 -0.381411176346960       9.486909587048201E-002 -0.547342494058692     
 -0.184054757237324      -0.475763451906449       0.112088552196072     
  0.223719234864005      -0.371354994259135       0.662146740878396     
 -8.599207646133472E-002  0.104363493572519       0.920661876156837     
 -0.299683598007850       0.162532383805935        1.48235373380261     
  0.205284826021063       0.902896235616241       0.331248860189753     
  0.353703685604429       -1.49982361090509      -6.463277969185112E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.49779347711759        5.95428961987434       -15.9373390289315     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.2184870058674       -20.5288754982121       -1.18340095491883     
**************************************************
     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
--------------------------------------------------
  3.709495026284199E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08034127510811      -0.151713410678881       0.115414059497445     
  3.530004089899554E-002   7.92461638402435      -0.150474371251344     
 -2.719624729343275E-002 -2.972580305743291E-002   7.82052909709622     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.36843969471984        6.42026206342594        6.54090774786325     
   1.28579560500363        6.57098754960772        6.75980734460900     
   5.37403600948979        2.52525111904828        6.69950967071585     
   5.59145677597278        6.39231835910993        2.81003184154989     
   1.56312455448677        2.69714957649209        6.78990223129895     
   1.42392774918944        6.54021671032797        2.95361080148382     
   5.55729854016884        2.50616349974457        2.73840308827678     
   1.43446883098343        2.52062685654798        2.89250229698304     
   7.51060715642463       0.676664276789515       0.899944714315083     
   3.53336728664269       0.525673367118676       0.962861397726985     
   7.43651659819441        4.62893537570780       0.781021494695476     
   3.52464312417579        4.52466803316361       0.846050487356726     
   7.48788367870877       0.644996695987835        4.88821463438744     
   3.43108116637513       0.572567417950143        4.84964447134317     
   7.61237928552824        4.60770587389802        4.75804981971450     
   3.47847581223116        4.49716659755592        4.67292630655597     
   7.79285636087838       0.245951395397802        6.68540520244889     
   7.94509561968833        6.62303871164893        1.15864754757892     
   5.77579647862116       0.257164969380324       0.563389536106220     
   3.39158912060210       0.394171398790770        6.82565491092215     
   3.19979761759414        6.56084232865225        1.07950322734210     
   1.49816972435801        1.13402044604401       0.979011407200662     
   7.12360270060178        4.94596648772876        6.60587346050900     
   7.23182525015771        2.68796368153080       0.591131749243109     
   5.43186480148825        4.59153468076205        1.18640528945484     
   3.83509062247264        4.59389224694772        6.69885207364154     
   3.87583939001198        2.54129144987395       0.870446669690189     
   1.60914038668952        4.43846230536149       0.453317070973503     
   7.42703637324301       0.728682149420838        2.94270642554337     
   7.45868577107887        6.58031364825265        4.28674702192700     
   5.27086147073631       0.599745190955470        5.15877517335940     
   4.03688811499086       0.765320905068593        3.05967809860504     
   3.66712030572697        6.59844809446530        4.56732306149516     
   1.64252123181566       0.493691465399300        4.53189438868919     
   7.77155979335829        4.41073541366141        2.93820528508665     
   7.83704764485903        2.59910633897725        5.10967628335854     
   5.42779654604180        4.33528195777498        4.42772043163100     
   3.19172024769380        4.24794732620391        2.86591233984696     
   3.28329783152775        2.61588838789250        4.92602138905005     
   1.56391731289006        4.78346898569762        5.02910734273349     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.785966285264     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.407902062192145        1.50492347793901      -0.117681258357628     
  0.975477807454355       0.416863108769845       0.642137814967545     
  0.254021361141646      -0.110526293540212       0.208604059388405     
 -0.277366867016852       0.924205048598545      -0.199807186002384     
 -0.422719155376070       -1.01416021301127      -0.427110729124884     
  0.611630496380281      -0.399627927539960       -1.47162077134515     
 -0.137534069382073       0.636200549918398      -4.198454171106027E-002
  0.131641798708347       0.446476449130690       0.128039943557337     
   1.59052386676302      -0.729218205089251      -1.303454049130801E-002
  0.144424503234848       0.586944224108875       0.513357898496356     
  0.857088050883995       0.132581430692071       0.858169926417781     
 -0.242957695391595       0.692391780794032       0.541202887561902     
  4.145211637680413E-002 -0.505164441967047      -0.648120941654011     
   1.75649835977161       0.322538753416539       0.521009709333353     
  -1.04691515648356      -0.925007099651825       0.719183032064559     
  0.296645425078550       0.852049317480871       0.993125922286501     
  0.291666156093143       0.120021097835544       0.674632098890897     
  6.518554721702663E-003 -0.496084832657072      -0.626875189055467     
  -1.23489736800411       9.578993606401731E-002  0.517367543126977     
  -1.08151881429247       8.583359629695030E-002 -8.342558637574789E-002
  0.248686432655100       0.213382733019499      -6.554983456282566E-002
  -1.31418692769647       0.220177912523839       7.822780605622603E-002
  0.886583358298581      -0.147543905552598       0.279030131061457     
 -8.560154095462577E-002  -1.66241054788979      -7.131041426323631E-002
 -0.795159119722248        1.13251388543438       0.256933688352029     
  0.129514141644844      -0.143172437733450       -1.05396122263218     
  0.132310113849429       -1.06203851951459      -0.658091855137947     
  0.183556108920569       1.328961208984829E-002  0.233175501870620     
 -0.565546438873617        1.48364234907389       0.283571286792307     
 -0.460926648174104      -0.370895122464109        1.09483228335416     
   2.10860090517529       0.745679548101686       0.626621949450343     
 -0.831839832728684      -0.412212337445030       -2.19746758718336     
  2.301263799472749E-002  -1.61586430321920      -0.345076817196293     
  -1.20584091801851       0.112340604900507      -0.395473126498514     
  0.541136212682042      -0.774427255663141       -1.29436919873858     
 -0.303171610077286      -0.407130611786466      -9.217152781453816E-003
  4.462344675807224E-003  0.251763662783395       3.968583828324122E-003
 -0.588978289388942       0.418810620094784      -0.133630398694502     
 -0.216207339188189       -1.17078021074466       0.594737585478403     
 -3.726490657984980E-002  0.581131044716177       9.235320911911060E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.23685240081216       -8.16621443474819        22.8422127452790     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.3526905791964        23.6678173056765       -17.8210167990380     
**************************************************
     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
--------------------------------------------------
  3.709495026284199E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08252292582280      -0.163468577530951       0.112720223447864     
  3.533078150398115E-002   7.93496563426682      -0.146232710825614     
 -2.716190830498771E-002 -2.968827015813640E-002   7.81065460762447     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.38300361655921        6.41963510620557        6.51837922673147     
   1.27953389392216        6.58947826231104        6.75787261609912     
   5.38246458256672        2.51523048065770        6.69170994536234     
   5.58509917564008        6.38791467971162        2.79890344545347     
   1.56971433773840        2.71141707241932        6.77730898746483     
   1.43504978095630        6.53659736760709        2.95692855217891     
   5.55667086657055        2.50342109353172        2.72885462788973     
   1.43652264231237        2.53070315896964        2.88272942591508     
   7.52229770210831       0.681120656889484       0.877112272242909     
   3.52865681910952       0.513121057031824       0.954879935247657     
   7.43454397349978        4.63227856078035       0.785305493901775     
   3.50370540315705        4.53194108280636       0.846300809718607     
   7.48572207661092       0.637551468828587        4.88916997815758     
   3.43943895966408       0.579608590403249        4.87484788842135     
   7.63572508113622        4.58137026944998        4.75420733508274     
   3.48979396207302        4.49257859509292        4.66475946593799     
   7.82258285003334       0.234704493999110        6.65294366153714     
   8.00638290227069        6.62865653816848        1.14511413006826     
   5.78985690814136       0.220247236447066       0.569245798613180     
   3.38633347866874       0.390091421396859        6.79030191040475     
   3.21946502848518        6.57554288682065        1.09667829697035     
   1.48334485499081        1.15784867534186       0.941500277225031     
   7.18430502470848        4.94413541371674        6.55541944800905     
   7.23264812352748        2.66515959301686       0.585428435615182     
   5.44532773100627        4.60348997968935        1.21053977164741     
   3.82705407935717        4.58370111411694        6.73071312145222     
   3.86201228795123        2.53387886505229       0.877841016384133     
   1.62554571276611        4.42388977365839       0.440627774236570     
   7.41722707698508       0.732253563494348        2.90577210696330     
   7.42893997082538        6.57612599150806        4.27651580996582     
   5.25687499058329       0.616787798171134        5.16978131323322     
   4.05771919865930       0.701787122008062        3.03090122737696     
   3.68123266730016        6.59552624253721        4.58498665702941     
   1.62643559051165       0.525080308141210        4.49614711742873     
   7.80959013124741        4.39932408411018        2.93338099406872     
   7.82641212192986        2.55626632768743        5.10865924868081     
   5.43028197063490        4.30984425600412        4.40594870775090     
   3.12920047250645        4.27890572073411        2.86747619049246     
   3.28405264279860        2.58273969975683        4.92994541989500     
   1.57296678766907        4.76092680996827        5.03096891716123     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.920505623173     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.315299837924152        1.34096419590797      -2.451911542508562E-002
   1.06455020702855       0.288701802076309       0.614623744230029     
  0.212960121828595      -4.234762555427452E-002  0.283015011791350     
 -0.282710796479314        1.17005462854019      -0.235811444784399     
 -0.476817675783765       -1.21129354812706      -0.543271057951169     
  0.531542778509366      -0.214645358565629       -1.35420268205429     
 -8.252607787155343E-002  0.280432406959421      -0.100340850187667     
 -3.474279749586631E-002  0.205360851252497       9.140465327843621E-002
   1.63747147869974      -0.872037985176355       0.198537141677689     
  0.188212805532171       0.736711507191549       0.638305953093789     
  0.944781656447197       1.933922298724046E-002  0.696472634946034     
  0.127136008913290       0.605489246542209       0.673064873968932     
  8.083196663815606E-002 -0.653797288637843       -1.42432945627116     
   1.04356667178216       1.402556327838226E-002 -0.506231989943555     
  -1.01580607383766      -0.802399323223375       0.276972640651117     
  5.993560639935189E-002  0.705911125145522        1.16645791983616     
  9.741980782008301E-002  6.598475165870173E-002   1.10040251601101     
 -7.070579802919340E-002 -0.467919806932521      -0.685231218267843     
  -1.29859593590543       5.281830596224893E-002  0.275803915523500     
  -1.08394646989488       2.448326505712859E-002  0.470010613439038     
  8.419895694054114E-002  0.286867872240380      -0.159618572675574     
  -1.11459316469709       0.161233523738281       0.125030593107417     
  0.438925268258141       1.526608943259155E-002  0.887546480679005     
 -0.189283966512223       -1.44509135190074      -0.132966905807227     
  -1.01986697907692       0.938111365532581       0.107410142002752     
  0.380389470008327      -8.712205696271655E-002  -1.33582249426054     
  0.270885547482259       -1.27114251463434      -0.573756233971759     
 -9.276444172104888E-003  0.276069052582689       0.446350740359001     
 -0.576079876115560        1.44537591902857       0.610456464675126     
 -0.284328952895103      -0.374955965201961        1.09424144041510     
   2.38181460894298       0.695826492788972       0.601933397197831     
 -0.801816802453222      -0.159427384531940       -1.73237698122699     
 -2.456326215665049E-002  -1.43919267165993      -0.271547890602174     
 -0.601488678036766      -0.120891078535661      -0.329795305642944     
  0.505922774209483      -0.802598344885714       -1.15851114620410     
 -0.334846123751133       3.137596177959644E-002 -2.052378273334493E-002
 -7.919495710247418E-002  0.283667331413914       0.140597034091283     
 -0.301226335054219       0.435524828394155      -0.394565633315052     
 -4.557352581717615E-002 -0.730597816634232       0.409274066503577     
 -1.421987097183346E-002  0.626729776789977       9.955871316938317E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.71370065789645       -7.12325094133151        26.3337399051649     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.9799374703735        24.8455224619610       -16.9011765968339     
**************************************************
     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
--------------------------------------------------
  3.709495026284199E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14787620916348      -0.257810576525393      -5.945571300946647E-002
  3.513589302418715E-002   8.10687347273385       0.128077800604727     
 -2.705928394402561E-002 -2.957610058187852E-002   7.78114403602671     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.77451386611825        6.64872096353600        6.45345589290444     
   1.49382071818889        6.81761164083167        6.97451394010314     
   5.54462150015722        2.52836817831426        6.65044391398539     
   5.50920701898628        6.69617996127964        2.76487609343676     
   1.54073617796566        2.58139419673194        6.64642626624579     
   1.61458999945350        6.42427063001934        2.95859606577550     
   5.48954685903506        2.63289390810713        2.54152578053029     
   1.45411728974551        2.65269968465934        2.81796853590776     
   7.58309774910450       0.417503009008731       0.918023468269908     
   3.49786584218598       0.626166225258520       0.762160305150151     
   7.66811920896425        4.49213864999298       0.972106493263090     
   3.69279127085683        4.64676606820754       0.795277678226346     
   7.66748857366079       0.334200776729700        4.63712678903678     
   3.52130578009610       0.571871011049134        4.61957369394611     
   7.49364705623034        4.49148396507407        4.87236539344328     
   3.64108835283968        4.59749862070765        4.76481342077348     
   7.88284286946387       3.327924312548137E-002   6.72002144539940     
   7.87488860916823        6.27156055890445        1.24527450399684     
   5.58014257057811       0.174264639295940       0.460750536739104     
   3.38301288849322       0.520138944517467        6.66511126803474     
   3.08123145134711        6.85639757450930        1.05473458484226     
   1.32904466467463       0.930929315079284        1.02951319012402     
   7.20636588686657        4.63473472564612        6.77029896508958     
   7.17206635711217        2.51609349478099       0.733031409876328     
   5.52874355878563        4.86134010656504        1.30911546118761     
   4.08225245293105        4.70003070681886        6.70253754473526     
   3.90070762830232        2.53215965237312       0.593565081309279     
   1.67424081726959        4.39567968597220       0.654105467711525     
   7.09133645969569       0.544918551897879        2.77431348901747     
   7.28325329931942        6.34863166372789        4.47945663015355     
   5.75611912289501       0.691167045156918        4.97054845589814     
   3.85949335500292       0.583307834549465        2.70686488211930     
   3.93310854853199        6.62601951540325        4.59727063786279     
   1.51076522192344       0.224597409521206        4.28836262796636     
   7.97682824506200        4.03543720950164        2.93817502476560     
  3.511493817152370E-002   2.84725702953478        4.94317055871093     
   5.55091057443112        3.95822271137350        4.65801694002745     
   3.30052866481347        4.40543663587350        2.76676227917630     
   2.98371861555855        2.51648611060248        4.77576200259869     
   1.76488131133914        5.20777168721676        5.26144420244812     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.407514581966     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.09618867665650       0.364981983588178        1.23682208963165     
  0.759236342437091      -0.766109167434242      -0.121767462246228     
  0.226108119284452      -0.412596024105336      -0.151398717745683     
  0.139786014383296       0.948552582331119      -0.506066629791910     
  0.136104606828363       0.448390767424209       0.651695527715161     
 -0.186386233436336       0.373170202569750       0.411115158038130     
  0.309259088903144      -0.742266699292007       0.804638782990094     
  0.302812486698239      -0.521400760286536       0.290809831617252     
 -0.735752553010537      -0.154010185291761       -1.29224357015251     
  0.503106853357929      -0.540481404951447       0.820272291802861     
 -0.584016436827495       -1.47048407421994      -0.506094779449235     
  -1.39137237074174       0.110350645957437       0.450455835930202     
 -6.264822739438136E-002  0.654275758655566      -4.246336590058529E-002
  7.656743354234960E-002 -0.389506105357139       0.489143954361613     
   1.82918781029443       -1.43999590868581       -1.15609110447462     
 -0.617544967086720      -8.521845466529010E-002  0.932665064135920     
 -3.739458383833406E-002  0.308315105080012       -1.08702512933519     
  0.772490589360469       0.970454071091894       9.838771062918900E-002
   1.27593387013494      -0.461243704131695       0.311222504514697     
 -0.982301764818272      -0.244677830497081       -1.26240145678973     
  0.111818777357108      -0.512970402868582      -1.475129678521656E-002
 -3.059937595370288E-002  0.577942540524724       0.331777199880219     
  0.319203489010625       0.405545229528866      -0.234439719981030     
  0.174045497788662       0.913891660699515      -3.150934340713030E-002
 -0.139723923925753      -0.344940632608077      -0.120643287297803     
  4.296071284333361E-002  5.488536476659309E-002  0.133996783249125     
  4.766292316449861E-002 -0.382731123241592       0.510515791493005     
  6.553437521799532E-002 -0.100164189050775      -0.448027445427157     
  0.621198820205084       0.383612451724103      -0.203228274965963     
 -0.293624723310726      -0.263094558350958       0.409852527382034     
  0.133354118455030       6.153230799960294E-002  0.508058713580198     
  0.338528868088767       0.944437246598755      -0.320157948859300     
  0.623559786320165       0.446665671482672       3.512678444790864E-002
  -1.59598276659331       3.838379919130643E-002  0.404282311234815     
 -0.397150298980814        1.26067466617003      -0.721309469236089     
 -0.488774608217579      -0.453898361079326       0.903468841680811     
 -0.837396904237742       0.307666187811119       -1.02179532901661     
 -7.810960612751544E-003  0.230585185685298       0.375915104597236     
  0.762615109884154       6.810160953377095E-002 -3.496970455731302E-002
 -7.417916718303039E-002 -0.577818624811607      -0.807914939331454     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.7592225256033       -34.8009463776862       -18.1400304317119     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.2764974553919       -10.8590783630656        8.90136789195681     
**************************************************
     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
--------------------------------------------------
  3.709495026284199E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93426342405796      -6.542816629185494E-002  6.122911724679037E-003
  3.561762319700450E-002   8.13821693638504       2.863121328385001E-002
 -2.700501109723129E-002 -2.951677975127986E-002   7.76553738354456     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.74994019588186        6.82939437254993        6.26721687200925     
   1.96887272155494        6.54047060130834        6.85664787066436     
   5.74860477477595        2.76295200371498        6.31631631538850     
   5.78155383199737        7.00435690019499        2.50812467233796     
   1.84117650633684        2.44763191921895        6.60769626571496     
   1.65554677409101        6.43997618410823        2.73331271559244     
   5.79176445878143        2.77913892216306        2.58992577118641     
   1.74378850675504        2.29482265669710        2.58898860113088     
   7.64993385536067       0.630804737603096       0.615798982238777     
   3.70697557055670       0.594967193541419       0.639957421282854     
   7.71174089133691        4.50088308094893       0.724166730565516     
   3.75360022887667        4.56110000745425       0.637721292949765     
   7.73925541253014       0.505316661689876        4.58328954588212     
   3.81224936422959       0.596435597087521        4.45532217787770     
   7.79831762530386        4.54372873519574        4.59258517359056     
   3.69227052611292        4.60976230283955        4.49787775325967     
  0.202459687004145       0.261156159441025        6.57813616768755     
  0.270207717149374        6.40448512850988       0.905685800048994     
   5.78618503460300       0.141107396013547       0.332054268703403     
   3.54769082898416       0.248725065327814        6.41651616402963     
   3.30371468311900        6.97208213927870        1.17430394973966     
   1.66067870033806       0.754932884740443       0.764796786260305     
   7.29419678275001        4.80851669493354        6.49015676069360     
   7.51075061159489        2.64803624010501       0.357772340464734     
   5.67623623635698        4.87772931265489        1.09163257409511     
   4.13523707884147        5.05176585229049        6.60025501576955     
   4.15527629103071        2.43626540915480       0.203930830399262     
   1.84246395730590        4.42186279189578       0.343185280235923     
   7.38014601682061       0.885907810381419        2.52366441682903     
   7.48943983605296        6.66580062853278        4.09708710088185     
   5.78591004838990       0.859413945188244        4.83191403241783     
   4.34063570481855        1.00216240702708        2.65343243614806     
   4.09448763736667        6.80722413693421        4.19343622069170     
   1.59943219263634       0.307250722169870        4.16083719229954     
  0.219718194585811        4.02344108912188        2.79116756075818     
  2.871852746577203E-002   2.38260413501985        5.07130959606364     
   5.78362508679279        4.28329324540147        4.28888844124809     
   3.46488384515228        4.20200800984964        2.54171286849412     
   3.50465463787673        2.60041246377558        4.72706577538690     
   1.68505381115334        4.98561874577868        4.96364176198453     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.707752161528     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.527789637802377      -0.766337943742742       8.914492382107111E-002
  -1.34982349483932       0.602741544913840      -0.894733282845787     
  0.447900415825159       0.238584224456013       0.168845545856960     
 -0.463779319283070      -0.751677346007974      -0.553314432271873     
 -0.507295729409277      -0.330321396938444      -0.690788525697563     
  0.510461796068094      -0.126358078602988       0.947139469039151     
 -8.966526623266706E-002  0.250451117464862      -0.801490319437634     
  0.256695268865863       0.660950452852115       0.919028869282462     
  0.190659192419242      -0.737480201506835      -0.389794084888294     
   1.19191267535735       0.305275886871639       0.125818620451289     
  0.118992275512882       0.630557080809867      -0.756385687462912     
   1.25614052619327       8.208131853950476E-002   1.45861035664296     
 -0.381370721718406      -6.365784998652776E-002  6.156886482508916E-002
 -0.660721310543200       9.888794961080455E-002  0.837790025190296     
  -1.15820204226515      -1.822511871824127E-002  0.977344528482441     
  0.431361332829020       0.457207499327863       0.202489713433751     
 -0.682237050693813      -0.645877578967019       -1.05059980416214     
 -0.911938929532665       0.103716119300065       0.447277883329392     
  7.835033990150087E-002 -0.204262116180797       0.231854668627641     
 -0.445787484674104      -0.306799235612136      -0.244085834822524     
   1.03795632789448      -0.632273030224251      -0.547388948185339     
  0.694098803636973        1.26261267807997       0.706938964561908     
  7.579791626348845E-002  0.266214450725527      -0.420089701866083     
 -0.194757477743876       0.593319172016626       0.133722572822419     
  2.218899310180232E-002 -3.989292421702048E-002  0.199795199672667     
 -0.590692682911521      -0.205486378059823      -0.405175886844761     
 -0.993410714273743      -9.924866406547810E-003  0.662000377507248     
  0.682408402447900      -0.713230924998567      -0.238407893711385     
  0.293597641958537      -0.186551340960647       0.188386513875737     
 -0.404356164655579       0.761043214691459       0.633803886940203     
   1.09035089774912      -0.625853696457142       0.350831166310871     
  -1.54618812096036      -0.712019948514760       -1.02894354044551     
 -0.122327449851960      -0.455410168663346       0.289835551992745     
   1.09726647061512       0.324780475993362      -0.471514005824188     
 -0.197827426379903       0.789046923449121      -0.875097515030830     
  0.333085125956902       0.491709837920890      -0.642883575706630     
  0.274876579666637       0.333711034976818       0.633835977578352     
 -0.542730184061008       7.728059904547532E-002 -0.567916997924289     
 -0.352978776186115      -0.766595857737852       0.555577573319008     
  0.963992448760999      -3.106116695048386E-002 -0.224530688886388     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.0149168083552       -8.28040885189659        39.8706978756064     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.83393847706051       -9.83642191820050        8.39363834496452     
**************************************************
     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
--------------------------------------------------
  3.723046605559328E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93162949545133      -7.319049453946756E-002 -6.063569944268835E-004
  3.557625918807644E-002   8.13648357663843       3.838504996183627E-002
 -2.698510329367882E-002 -2.949502029891183E-002   7.75981271295813     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.75527149010075        6.80802883831765        6.26074519363429     
   1.95913430074310        6.54424787786428        6.85533450506777     
   5.74546248706210        2.74079422050379        6.32075236163306     
   5.78103130282208        7.00035795671938        2.51069886690139     
   1.86350619361681        2.46113130589040        6.59664841777849     
   1.64945627466862        6.43561692608122        2.72448969115611     
   5.80034833573496        2.77922159221076        2.58446858918043     
   1.74894346806628        2.29147998721132        2.58426013052296     
   7.62899981727125       0.640246643848948       0.628712534098127     
   3.71844210439574       0.603079002579681       0.644589529680537     
   7.71921503262388        4.46783102367839       0.715813646443794     
   3.74155909211766        4.55777994971343       0.677921966060511     
   7.74298841238099       0.482645827352237        4.57733047884615     
   3.82462543559699       0.595624768932821        4.44495474795626     
   7.81862497016715        4.54503965740014        4.56858682578119     
   3.67300317109504        4.60172036140334        4.48736883413706     
  0.159169960952593       0.223546350465620        6.52911458981126     
  0.277778953825799        6.43686035693772       0.908425809012086     
   5.80737814600689       0.116758431109027       0.352345520047137     
   3.54827892746429       0.276546342119206        6.44102003032915     
   3.29937897641874        6.97535545493187        1.16327530457277     
   1.64255654104076       0.764205379477250       0.777798398212553     
   7.26343746657585        4.78687316083309        6.46316324289407     
   7.54254887472184        2.66168545726785       0.314620779374918     
   5.71007182260447        4.90522223938540        1.10028634231128     
   4.16543771054366        5.05838345933901        6.59615049936292     
   4.13526040717490        2.42876172809512       0.207565167694157     
   1.80969279650774        4.38544900652334       0.318274775611107     
   7.41644723286107       0.893075206556153        2.47412680463173     
   7.41854577415415        6.67830783200795        4.10994036614559     
   5.83016066682342       0.877356648894358        4.80857071387276     
   4.32808511504818       0.988633170893356        2.64718750751527     
   4.06751550518723        6.81685420986779        4.18325610142039     
   1.63328102580113       0.270301265178759        4.14058789151682     
  0.208089912785459        3.99590393445492        2.80214535087316     
  3.130369680276903E-002   2.45360767312119        5.03731305301537     
   5.75532189238591        4.26604621900797        4.27114466729027     
   3.42509692713029        4.20153621572623        2.59613113375485     
   3.47880432484688        2.55390628815192        4.73655433258954     
   1.70945494948891        4.97896350076769        4.95502395235788     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.658898784211     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.605171618806093      -0.601230857389678       0.184455357520669     
  -1.22005389703294       0.856105241804326      -0.859277440205886     
  0.592389228511686       0.383141357059944      -0.161285195640426     
 -0.645063132163153      -0.736047682057362      -0.663006182781117     
 -0.796916461563140      -0.664440545267288      -0.824139430705626     
  0.611201490249988       0.178417001465162       0.943105385756210     
 -7.438613248949942E-002  6.924659804131055E-003 -0.595388586626285     
  0.201650660224472       0.317228147257010        1.04816830628856     
  0.756797950800772      -0.977616720129936       -1.36470978164976     
   1.00557418384576       0.114143290285309       0.116499839768547     
  0.149944058593575        1.50205741910636      -0.773097594417731     
   1.35076486066044       0.287863701043175       0.848103475536419     
 -1.252080308867232E-002  0.598836995522301      -5.093684327975426E-003
 -0.873507581973125      -3.275414000479051E-002   1.03757169469761     
  -1.64728598607978      -0.368557420627839        1.34340565352298     
  0.776522656611516       0.463596620542914       0.697462293499465     
 -0.510436674737434      -0.405934791684323      -0.450385383340706     
 -0.894559496240075      -0.516820235522970       0.358029165768312     
 -0.131992074194033      -5.679865228602496E-002  6.279152473501785E-002
 -0.377821878069893      -0.501165915717823      -0.400889015240177     
  0.919616050353755      -0.971571693856904      -0.436550879714448     
  0.588474871655565        1.20020350407796       0.423212920059135     
  0.280882277093482       0.424141815697218      -0.421542729731883     
 -0.448378692748532       0.142809738901105       0.217540514047282     
 -0.443514678031080      -0.370358251055175       0.240611342240356     
  -1.00188852466756      -0.530740190327201       1.516489987645024E-002
 -0.760970068193665       0.450658231807225       0.810132712411469     
   1.18235565493154      -0.351708688071913       8.475076989425992E-002
 -3.551065823998639E-002 -9.330426311913338E-002  0.928799120418066     
  0.151179656467208       0.452925744933713       0.664451601503107     
  0.726779219203048      -0.680137963688352       0.287785487845381     
  -1.28729494344811      -0.432371105391472       -1.27166003708121     
  6.899483715801713E-002 -0.405072838495867       0.381150788481419     
  0.372212296581575       0.391958558624097      -0.316748261525407     
 -0.163730165403979        1.03914162622859       -1.15903486015958     
  0.477440532426594      -0.289673707618130      -0.490387271648866     
  0.129209669053247       0.417870367964026       0.645734430617061     
 -0.392486872257039       0.158574939691746       -1.41347593732181     
 -0.168414477113614      -0.492446053981346       0.439105701177654     
  0.895256704686827       8.125621107932664E-002 -0.166416734270700     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.87478214980427       -6.08553479615508        43.6696964837895     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.62815412380342       -9.92643630482159        9.86237255777691     
**************************************************
     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
--------------------------------------------------
  3.723046605559328E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87814794100175      -2.795592267555323E-004 -6.556033711332518E-002
  3.557497654228890E-002   8.08181295611808      -3.057281547515348E-002
 -2.773111359108790E-002 -3.031041791252271E-002   7.97433478161739     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.55526825299130        7.54547004985295        6.13014641049652     
   1.64898346787521        7.30033963700829        6.28463439285664     
   5.48124067687327        3.48591335834109        6.04647026294540     
   5.76739988068517        7.40691168962407        2.08936693359053     
   1.67466933638756        3.18143856563372        6.08683819084816     
   1.72909174018178        7.06704827261515        2.03397068007814     
   5.65310842016990        3.35759959706725        1.98440593271377     
   1.85580821743068        3.09596299044724        2.44420383402069     
   7.65653752051559        1.40608070830875       3.169326417776557E-002
   3.50443835336720        1.36378275944969       5.608929886249160E-002
   7.62731689581105        5.32472069795734       0.168097320924653     
   3.73671328143265        5.43424471095503       2.856504879492064E-002
   7.60081064609462        1.27238078136257        4.09063830657959     
   3.76148000462645        1.13367065936506        4.24852611511842     
   7.68461690319331        5.42898710176819        4.08021158912348     
   3.84244087617381        5.33864844761590        4.08862559044340     
   7.85960263161370        1.19997076491005        6.03926719746554     
   7.89703150062339        7.47612690248040       0.316595956423637     
   5.41678984020990        1.20986840565280        7.80907228334875     
   3.40414941866690       0.938912792757621        6.02028396967572     
   3.37107925881200        7.38263510910333       0.171836077462504     
   1.74666920768544        1.59721703348571       0.371036036594624     
   7.21869890621081        5.87948856514456        6.03010539005097     
   7.40663689713123        3.35185026041620        7.64385955426830     
   5.78505933117720        5.57513658231449       0.351576120076058     
   3.95357213164861        5.77181201464854        5.82551354879659     
   3.76588524988449        3.32801943026119        7.51789265652251     
   1.69221590856080        5.17244880844552        7.80996049341576     
   7.46356789949207        1.63625061772515        2.22657773092867     
   7.28103125663759        7.37651860006734        3.84113421290553     
   5.60530528254940        1.33280619682743        4.82525849597334     
   4.03613816647083        1.76481498655241        2.26304398614358     
   4.15867427738067        7.23848764219759        3.81194155605615     
   1.88492290267821       0.894677249017450        3.86147843122486     
  0.296656990888006        5.25364072448064        2.13492551897392     
  4.775491835434060E-002   3.43617443318432        4.28685985390233     
   5.62048657515253        4.96545051071534        3.69975787061020     
   3.49121776793568        5.17370887759437        2.20718466378771     
   3.35338964743294        3.45203602340435        4.45570327992763     
   1.70016604029379        5.76831391562614        4.42841598109073     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.606165873520     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.546495872573605      -0.408428016026567       2.192898340689691E-002
 -0.325957965146392      -0.382528776695572      -0.856722072331262     
   1.14783439772197      -0.450403678000706      -0.333140356094301     
 -0.393023766008327       0.301251042415532      -0.322185213765233     
 -0.454696959218610       0.548502701966286        1.04289078181949     
  0.985255742137484       0.759565285296003        1.21725693551670     
  0.326621461914285      -6.606366461902478E-002 -0.413981022050381     
 -0.257283134897545       0.304079718247198      -0.288736092914211     
 -0.840889542763743      -5.260011277479665E-002  0.550660909683077     
   2.83426235138899      -0.192283884772540       0.308814661925678     
   1.29359187847969       0.264857876141764       -2.02778181393157     
 -0.457593876054829      -0.907938028869429       0.101730387473850     
  0.388595763345507       0.337405164595631       0.936272813477324     
 -0.472123576057732       0.614507330264873       -1.78200931068347     
 -0.415370374703693       0.216331050296292       0.492381350690704     
  -2.21452279975521        1.07554492950628       -1.15383409100811     
  0.842022088813013      -0.544180763567012      -0.217667160730803     
 -0.256923263982435      -0.383509235680851       0.105906307673371     
  0.269058297220315      -0.132652650537755       0.895876893683072     
  -1.25226725606021      -3.383401105976488E-002   1.05734074911114     
  0.217545925349695       0.793821272484553       0.616841742397175     
 -0.205461761843558       0.511692800641490       0.392295960990494     
  0.858677718606588       -1.38391144903222      -0.495915682157248     
 -0.492157697552903       0.522865868347321       0.561019480778115     
 -0.505016785759976      -0.287643700399544       0.748313213198861     
  0.490790048777707      -0.580701714632275        2.17806532316174     
 -8.423342696383770E-002  0.218647628636561       0.886133081865634     
  -1.11602230903557       0.142151449142690      -0.311400119692442     
 -0.749843813597925       3.897847149023363E-002 -0.989613410044901     
  0.172959324244023      -0.729601594410230      -0.673630440523637     
 -0.283275377645041        1.54888035898013       -1.59600604275443     
 -7.231113298555329E-002 -0.382439719792879       8.668938105170235E-002
  0.156473970085794       0.258434173783370      -0.710499465979860     
 -0.522987826138506       0.635197609642139      -0.428263434227161     
  -1.12110608941648      -0.778045865032621       0.892609798300902     
  0.212639573582337       5.196310447246314E-002  0.177640569736546     
   1.47235680684876      -0.338425709490264       0.245128055333280     
 -0.458998559709195      -0.773140662889527      -0.455077663651166     
  0.317663074651558      -0.165305023187727      -0.226504680907197     
  0.413117631572040      -0.167490812991196      -0.256339356727378     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.61683838964995       -36.1189370642787        8.06273529693855     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.199842656457146        3.86642751893305        9.96585326550857     
**************************************************
     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
--------------------------------------------------
  3.723046605559328E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02378685093535       3.091477613626344E-002 -6.017429794555937E-002
  3.500377148226310E-002   7.98872673664800       1.643036880554456E-002
 -2.798511094708404E-002 -3.058803986885728E-002   8.04737403924281     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.80787899342887        7.51814573168159        6.33290012288789     
   1.65569617164672        7.29232662547957        6.26504981091664     
   5.68556928381769        3.56729833562376        6.06519776528752     
   5.64132718036236        7.24759731906288        2.18556209311176     
   1.64215057222298        3.34028941997343        6.12626229771662     
   1.66741395017698        7.15687486386239        2.12457718769176     
   5.85357652895979        3.32592222385598        2.01677424023204     
   1.85338941774675        3.12982129687396        2.52878425658312     
   7.78587940892070        1.54735018801978       5.124707095104711E-002
   3.71776721560707        1.36795867884522       0.147089753191949     
   7.78686206883914        5.35191901866336        7.99038514967011     
   3.63857082795920        5.17336111609494       0.177585373430582     
   7.79174211190994        1.41432761839365        4.08581520309397     
   3.69857473327663        1.22048981826951        4.15155237220339     
   7.78164853768514        5.37754218112100        4.11685828892574     
   3.63559905191965        5.32183135052761        4.16141621449296     
  3.403915052294605E-002   1.01306901209491        6.13420814520772     
   7.96319367492189        7.30381719661205       0.268508018172925     
   5.84587254132308        1.04415825640076       4.855178994485235E-002
   3.45409986895722       0.875067676314084        5.98060594983463     
   3.52746393083680        7.44577837742316       0.624090753974559     
   1.54490247138524        1.78789170347482       0.352790685202291     
   7.47050826146791        5.71680245623226        6.14973108083598     
   7.36797846829322        3.46808993605464        7.77279305980620     
   5.48583707590043        5.34590086781983       0.761842811011904     
   4.28203285929717        5.58560609679627        6.39361333605071     
   3.83414046528173        3.11468584953819        7.88228765686989     
   1.92600312834820        5.23049606710147        7.53259209025000     
   7.52538169707860        1.83774609573278        2.16238989462899     
   7.66199427132401        7.27742449130031        3.72798428963395     
   5.75049518910719        1.61216971679327        4.46350083412649     
   4.05509236358257        1.65912422599415        2.21132047352766     
   3.78253594853856        7.23248110426765        3.73236584660055     
   1.63905057801512        1.17102218818604        3.90630981490056     
  1.935824165778811E-002   4.98385108573804        2.03381253854421     
   7.99204147409102        3.40848399578012        4.47145986544597     
   5.78220937586380        5.01228670787985        3.87138189677891     
   3.14340619793717        4.85745087190782        1.87420475504227     
   3.54235193409559        3.44113055276339        4.57593764125648     
   1.72326655793821        5.65406743534900        4.43650373246800     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.161788602141     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.226691825904715      -0.278977398756534      -0.645454068872124     
  0.533495092370937      -0.111973163083320      -0.205563601148777     
 -0.356092712267218       0.159141059475466      -0.585015765033862     
  0.345830801196851       1.912823353274764E-002 -0.482519384482893     
  0.621743421194994      -0.565132542107825        1.22892929460642     
 -0.290522392619851      -0.475026094702333       0.502289525054907     
 -0.620105552331320       0.967000475298560       0.164044770416333     
  -1.20399321983264       0.354902541838570       -1.62220326055367     
 -0.919219793391477      -0.957584219285425       0.591026648020565     
 -0.300379129788023       -1.01867168947279       0.641067935259023     
 -0.155034841402119      -0.397465342725993        2.24942505450750     
   2.34635639584482       0.946113590351622       -1.38496159426433     
  -1.73659008590801      -0.877952995557879       0.522680539306226     
   1.00874701868682       0.549464117064332      -0.311277462524431     
 -0.604588868173317      -5.255771085845136E-003 -0.806062107502808     
   1.31685809079916       0.441589072359894       0.292262694077405     
 -0.521848436019494       0.409324246018822      -0.110859127774543     
  0.439506798001706       0.136934836211702       0.148724165089477     
 -0.137031848685374       0.340053158815528      -0.271644566799777     
  0.165855862326366       2.284449453544663E-002   1.33944013128084     
 -0.213653521703614       0.595039187605804      -0.561920231367933     
   1.19278817819423      -0.139006614153043      -2.617789727589213E-002
 -0.293481827387997      -5.808584600663703E-002 -0.191491850124584     
  8.687996465006494E-002 -0.297007491106594      -0.464529767006871     
  0.297741512213518       0.655263991835934      -0.148828629125239     
  0.200283190887112       0.196560846847282      -0.503392629981640     
  0.700758404110766       0.527540997499390      -0.930941994383445     
  -1.89313198822331      -8.709785798773310E-002 -0.276687672489060     
  0.897475416652908      -0.921718089069880       9.846419966901936E-002
 -0.642595006631875      -0.644891726748698      -0.171541117209911     
  0.341872085089026      -0.550831312912085       0.244920834907724     
 -0.699857192341495      -0.106155017694852       0.512854203204623     
  0.495913736782195      -0.459084993404940      -0.232525151418717     
  0.832170740135204      -0.245763145253441      -0.314522292172589     
  0.598089685341765       0.261742611601160      -0.177187020899933     
  0.211859168745217        1.51912892389686      -2.850765351222523E-002
 -0.477462769539803       0.437351504627545      -4.872810636113606E-002
 -0.347336627244872       0.663959311017947        2.26983073883163     
 -0.861162067644690      -0.389779446700837      -0.280931231509348     
 -0.129181257786364      -0.630250447037328      -3.689675338334216E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.9776645056662       -20.3303836111697       -24.9214759302190     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.21731548916610        9.17265879872196        4.62170287377434     
**************************************************
     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
--------------------------------------------------
  3.723046605559328E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03442793486993       2.743302742949938E-002 -5.752557990313879E-002
  3.494608797143435E-002   7.97887277691943       2.060181528135690E-002
 -2.799887727555294E-002 -3.060308662013423E-002   8.05133267262126     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83072404510231        7.50471669144653        6.34809291914671     
   1.66512900729143        7.28220489937859        6.25823911623524     
   5.70270651466969        3.57623979380603        6.06073764162466     
   5.62853564177550        7.22822157823447        2.18550273435147     
   1.64693374605214        3.35246590958560        6.13650541685612     
   1.66848765151448        7.16624537944760        2.13872466340715     
   5.86747908835084        3.32396231477015        2.01911345570094     
   1.84189161593720        3.13536701413602        2.52641441744212     
   7.81261928071796        1.54448159566307       9.090470768510486E-002
   3.72945173928411        1.35696112635372       0.177227541499158     
   7.76845335133717        5.32900849107182        7.99922862859159     
   3.65682617309315        5.16522811184077       0.191845092763574     
   7.79469248228838        1.42154413332768        4.08736125158475     
   3.69888108808701        1.24152883114991        4.13507596675479     
   7.77894081952773        5.34458450404293        4.12502036358298     
   3.62837402550845        5.30868104538016        4.16701331242875     
   8.00291166809634        1.07231366961049        6.09828463865145     
   7.97032183087193        7.30567477931036       0.244919734321342     
   5.80406929850752        1.01182607205500       3.961628240206276E-002
   3.48913962780335       0.873355728948040        5.96782166371858     
   3.53865919789953        7.44119557054372       0.662998640418653     
   1.56547361591826        1.80456533006690       0.331578882807687     
   7.47407011053389        5.73183714146555        6.14001877139152     
   7.38894470371384        3.46612663062667        7.77345412557027     
   5.45411501680710        5.34830946785635       0.781243358913269     
   4.35261989574751        5.59182988517841        6.41843006458728     
   3.88752553796529        3.09591098532750        7.91449873094525     
   1.94000393155704        5.23344395108769        7.52593174737893     
   7.53123845443296        1.79641760791403        2.16601778598877     
   7.69683296834223        7.27783384833523        3.70895139327241     
   5.80724873325914        1.61106955279761        4.46591917741442     
   4.03064169309395        1.62377598129699        2.19469507066564     
   3.74130484091673        7.22542455094186        3.75397902262308     
   1.62292723376002        1.15194259396350        3.90140373464141     
   8.02937415358454        5.00434893381207        1.93856075276094     
   7.98193262260723        3.35650881750306        4.45567563668969     
   5.74979667416676        5.03433215732085        3.86967268074788     
   3.10125152888676        4.83847297522739        1.84699706070151     
   3.52450213996688        3.44584140836607        4.59407262684491     
   1.66107294397090        5.65878343867846        4.44119989979138     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.958560139356     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.217414885523664      -5.762815808363636E-003 -0.814767873676216     
  0.240951047162272       0.254690901447653      -0.154605629135419     
 -0.373581240978639      -8.168743556756845E-002 -0.441909612258970     
  0.416406155000720       0.199728994560280      -0.267047067944992     
  0.457725355049135      -0.717762888250603        1.29539444258309     
 -0.482457072728481      -0.522392521246576       0.449843256479727     
 -0.662855788101030       0.784447198359232       0.116059386078140     
  -1.25117936664493       0.196248703572053       -1.57644711082106     
  -1.30758636282721       -1.17654446292570       7.636623155563937E-002
 -0.204682887253589      -0.978660187405577       0.313009221641555     
  0.150383883481290       0.187032108241888        2.03061161708297     
   1.94204953805063        1.00006122021263       -1.98251904418642     
  -1.70650073536171       -1.34466642710899       0.777254464328698     
   1.00697047665764       0.113871393346512       2.861548662248515E-002
 -0.745427760706938       0.497280670819004      -0.937787003658165     
   1.09645365744866       0.837980847222414       0.281533050557435     
  5.890783030046034E-002  0.160385499092436      -6.095527145855716E-002
  0.462503342116311      -0.145673422058453       0.262686021685881     
  0.173922685213873       0.539131879163223       0.156505856913953     
 -5.631981364190504E-002  5.467372826288077E-002   1.27290441956671     
 -0.321665090574467       0.456908702376928      -0.659784767047853     
   1.26413622899494      -0.123140059051656       9.614792437606287E-002
 -0.185759015351262      -0.447589942240823       0.113054528093152     
 -0.100806453058763      -0.269293821293154      -0.465500225986597     
  0.763454171920140       0.481454986929716       8.096692375950444E-002
 -0.209022664304652      -4.354374119081610E-002 -0.478650296326676     
  0.639151570416065       0.687509397916463      -0.973543752807944     
  -1.70704868436781      -0.118808190189862      -0.423194869560616     
  0.798905937839428      -0.604483724221739      -0.306741076625266     
 -0.813239496148743      -0.191289655515409      -0.128481419833107     
  0.247870827195026      -0.396802160365519      -5.650803428065142E-002
 -0.480662948583418       0.256911373216241       0.868242280322682     
  0.573322082351670      -0.341956559840750      -0.356327175011823     
  0.467340042840402      -2.935185097279619E-002 -0.208581057493000     
  0.506195720106653       0.114918933660945      -3.045046531092306E-002
  0.322134227926212        1.48087151258820      -1.110454406315379E-003
 -0.198161033402122       0.232933811363949      -0.131336466093232     
 -0.340998993562012       0.670307366987011        2.70096194647130     
 -0.755557041698987      -0.736168134269594      -0.345162385486594     
  0.548696498269383      -0.955059322349805      -8.755402337258976E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.4020233951638       -18.1681518424215       -18.0694321321644     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.51227517431601        7.23193087624577        5.36695977692220     
**************************************************
     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
--------------------------------------------------
  3.723046605559328E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04355888781000       2.200780815317330E-002 -5.805148131197758E-002
  3.488405198738945E-002   7.96872906332001       2.566344753350077E-002
 -2.801093200260174E-002 -3.061626257189511E-002   8.05479911939457     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.85296341608679        7.49056855727570        6.36021625294058     
   1.67541629116035        7.27171552374197        6.25083942962828     
   5.71686177903821        3.58328113659401        6.05410052354442     
   5.61547395342715        7.20844289729856        2.18421458894669     
   1.65231797153598        3.36203817839136        6.14708261749410     
   1.66914964727127        7.17374118020852        2.15290395443485     
   5.87850118679751        3.32195897770947        2.01949295534646     
   1.82702993904213        3.13993097225077        2.52037324713456     
   7.83253687614280        1.53350628102603       0.128132287303991     
   3.73789494931547        1.33857251656241       0.208235683430558     
   7.75051600768608        5.30686766335129        8.01424828671806     
   3.68284643712508        5.16087627037671       0.197756237460797     
   7.78948133494752        1.41920692257553        4.08762349166266     
   3.70576396682476        1.26121508491858        4.11788860318272     
   7.77245677813095        5.31089099560849        4.12603547962673     
   3.62719090928370        5.29860500872118        4.17522564161801     
   7.94925757746873        1.10532500963298        6.11621878814460     
   7.98642353454807        7.29819176894178       0.223898902393369     
   5.76313660631591       0.984414639595493       2.783708046495583E-002
   3.51906167375693       0.874265701584981        5.97006564031953     
   3.54704969004232        7.43333990512334       0.689140572781122     
   1.60413232364741        1.81735041064364       0.310312995694512     
   7.47352454902026        5.73663740897119        6.12963487174510     
   7.40789207122071        3.45884791739650        7.76509828926169     
   5.43158360002037        5.35358869666944       0.799126851149314     
   4.41973867288443        5.58796156517131        6.43764778197518     
   3.94743349874007        3.09474955843809        7.93341716959655     
   1.92831859573975        5.23357447496284        7.51313303256283     
   7.54810799933890        1.74496901704129        2.16425691736935     
   7.71764553637319        7.27647603410113        3.68584327425103     
   5.86371783096318        1.60338438270337        4.46712867753005     
   3.99939391565619        1.59417588034761        2.19311623799893     
   3.70940886821454        7.21155010962468        3.76755216415002     
   1.61390423162675        1.13586899551876        3.89401134202442     
   8.01984130702868        4.99418108395608        1.90031844911777     
   7.97286921863009        3.31462452580667        4.43204920878263     
   5.71245024893473        5.05747047714066        3.86078816448441     
   3.05601087492262        4.83063984507604        1.85136794372566     
   3.49509727653830        3.44189167077238        4.60432583798687     
   1.60883450999949        5.65024037221654        4.44175689494521     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.897488987102     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.220368010067262       0.243765308695671      -0.957779299115010     
  1.446130956638268E-002  0.490091117930404      -9.725513047116301E-002
 -0.354118230679908      -0.329258027877958      -0.252739402884267     
  0.481808666554491       0.395644489489784      -4.684952866599983E-002
  0.295721261771897      -0.891502339958032        1.37449754531680     
 -0.590247170593508      -0.554884470459072       0.422386294945121     
 -0.641443218488787       0.588877726754739       7.114397766058508E-003
  -1.23791186054415       1.758638142632737E-002  -1.51449028318288     
  -1.27028467189106       -1.23278094379220      -0.424730605532949     
 -0.164542916015861      -0.472796151360288      -0.210382018521830     
  0.415075424373634       0.622832251410218        1.56529663818376     
  0.855558808617878       0.874307326820878       -1.97456315791844     
  -1.39569333717269       -1.59051903027318       0.934751084859526     
  0.820312397837852      -0.261999654462985       0.556802180971179     
 -0.916139450743689       0.885298140731356      -0.924368396124444     
  0.843763964479712       0.998474850426821       0.157388168112823     
  0.512087259655454      -3.638267273565064E-002 -7.528593824678911E-002
  0.387436725019800      -0.340123628037531       0.313948083005655     
  0.230977994525073       0.606616724124672       0.591594310162809     
 -0.176289406717662       6.472204939796053E-002  0.981863020835074     
 -0.400253685684949       0.262345830847195      -0.711985772282117     
   1.24095076237037      -0.167598526324265       0.198955829725449     
 -0.122814447668684      -0.729894027845443       0.343194173857910     
 -0.286015674199167      -0.179163866132271      -0.390572922008923     
   1.17318909124187       0.296406102217139       0.277801642176391     
 -0.613588830354731      -0.205392933136320      -0.369794316084348     
  0.565013115722132       0.479130858321838      -0.834061465914427     
 -0.979495718733399      -0.133231299072170      -0.326525120907129     
  0.574152185285466      -0.236587444245956      -0.523593523298748     
 -0.927597411457370       0.590187427220829      -4.913279101448415E-002
 -3.638249422479173E-002 -0.293297907192427      -0.329694276118769     
 -0.196063877424976       0.551160437725578        1.05365828976504     
  0.628720862223587      -0.160463074480431      -0.391347904756483     
  0.165671993350506       0.116617699910447      -4.834424170655169E-002
  0.352946039285057      -2.343082160417429E-002  0.233715964308524     
  0.362335847563446       0.865350183597081      -7.357088099905973E-002
  4.763223830669113E-002 -7.322325256162126E-003 -0.197662770342460     
  4.555239242703802E-003  0.868869191733070        2.18676987946724     
 -0.529406015472717      -0.908625577466302      -0.377918524045604     
   1.10290390813243       -1.09002512792857      -6.895795437993874E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.2375915342158       -17.7538775062553       -15.6649067682417     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.52172487157234        5.60237855926033        6.87409712161553     
**************************************************
     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
--------------------------------------------------
  3.923138680124342E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05150594602912       1.532931402560448E-002 -5.771260742404029E-002
  3.481302774767598E-002   7.95614031206071       3.022161094774580E-002
 -2.802819369812370E-002 -3.063512979855596E-002   8.05976287747539     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.87385877682249        7.47434758423802        6.37237352961093     
   1.68603593034119        7.26057100296379        6.24397443163111     
   5.72941936401342        3.58772151262017        6.04715347969080     
   5.60248160794128        7.18559488174359        2.18437588790548     
   1.65888212187103        3.36878810802895        6.16056820718050     
   1.66811020753992        7.17733823071359        2.16762613747547     
   5.88734653558722        3.31857436936846        2.02113741079852     
   1.81016549921341        3.14444944571225        2.51195516127541     
   7.84657417499692        1.51571837949085       0.165370943404193     
   3.74352280682232        1.31795743026167       0.238320136231818     
   7.76098149855839        5.31707690494234      -2.327242507105164E-002
   3.71305177510631        5.16000624300633       0.194998154486714     
   7.77896954423927        1.40884570254874        4.09304924909271     
   3.71563521361416        1.27814618387347        4.10289910363960     
   7.75983897498356        5.28001641859910        4.12304573884800     
   3.62918746631711        5.29134261817951        4.18462102957085     
   7.90248129811285        1.13524674164118        6.13689491069724     
   8.00539518352610        7.27686021878353       0.206681044345399     
   5.73162869703346       0.964463856624704       2.416982859732680E-002
   3.54267257720801       0.876848624691616        5.98475965208202     
   3.54835609939985        7.42273911595118       0.705082461068332     
   1.65553569386455        1.82365376523707       0.287528755915539     
   7.46902051765860        5.72414338885797        6.13207489616118     
   7.42413268684783        3.44801449163855        7.75826877923269     
   5.42499555512440        5.35716724782440       0.817810530258562     
   4.47349268101638        5.57079061717404        6.45660069008517     
   4.01457923327759        3.10621772471237        7.94405253463553     
   1.90122589636816        5.22772378698151        7.49874663149522     
   7.57259251369144        1.69141557721033        2.15630277071781     
   7.72322634934202        7.27513023164725        3.66161036003665     
   5.91157484064167        1.59023865842991        4.46494109651782     
   3.96570339929568        1.57091067081231        2.20818135468621     
   3.68642270298110        7.18790972459426        3.77541537904489     
   1.60992582295825        1.12152317840597        3.88854338355055     
   8.01398335228968        4.98015989550450        1.86448833643999     
   7.96547065614618        3.28841027404162        4.40906514478400     
   5.67316586176203        5.07699482449418        3.84958576281937     
   3.02116999525454        4.83512287624864        1.88543566507263     
   3.45816010518361        3.42667898514894        4.61286373603611     
   1.57547597329248        5.62446238696511        4.44408103779783     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.913378367557     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.217238850086692       0.499345582810270       -1.03691583931224     
 -0.140853962702192       0.653424940788206      -3.815101973484174E-002
 -0.262298370732255      -0.629326056030893      -4.575557439377900E-002
  0.555849009277346       0.637369892598526       0.182614017202242     
  6.579204080607615E-002  -1.08211180285719        1.34973469069432     
 -0.652468183624890      -0.576458825165025       0.395463744486301     
 -0.577127601705323       0.358722294859609      -0.138613561294682     
  -1.21285417016719      -0.186237205611478       -1.38065275287750     
 -0.993092190742877       -1.14220609137949      -0.901416613168740     
 -0.114756074055159       0.235205346398107      -0.811809649682903     
  0.633505506650833       0.855358275838328       0.975178531955181     
 -0.359039929211694       0.623791006897825       -1.50672327728553     
 -0.871248703241879       -1.65744442413925       0.889420527956694     
  0.537360138640251      -0.549751225014768        1.23909176987149     
 -0.904617131153438        1.19012259641876      -0.802984972192373     
  0.529421944093494       0.847794241912521       5.091305284313449E-003
  0.822814248259802      -0.213726121417491      -0.131802440199101     
  0.282564593916224      -0.332858101804376       0.350358611542443     
  0.147990202015940       0.555085286787884       0.933571119401708     
 -0.227072919875873       2.425504126302855E-002  0.611468635564983     
 -0.430588572622406       2.017550055451953E-002 -0.724323350911967     
   1.08765670998151      -0.239393613996451       0.301242655641636     
 -0.124787630231499      -0.852352279026879       0.317682798666716     
 -0.430595930592200      -0.170967964973996      -0.260844187015655     
   1.39179238200405       0.134291957736357       0.342107567599416     
 -0.945390837752583      -0.222329734863760      -0.284964798331699     
  0.428178844702270       0.133063611471054      -0.564728175911278     
 -0.111823714223063      -9.210801960320572E-002 -8.256468615371904E-002
  0.314748397633137       0.120839054509742      -0.517840216095666     
 -0.975920343797150       0.757052228830799       0.128329534761270     
 -0.628812869424651      -0.213517481296406      -0.510975935574275     
  8.496681251348920E-002  0.765632326471961       0.937928286649960     
  0.668441621846373      -1.822257564926472E-003 -0.339797577176171     
  9.492531000624387E-002  0.200247318364093       0.100078931629834     
  0.211864406563692      -0.150505846065153       0.668308929544291     
  0.352721778712233       0.561668222985171      -0.147398925228786     
  0.232328087589406      -0.223212962763279      -0.224963381184858     
  0.521977521599334        1.10992667080752        1.21980654157498     
 -0.191220925259593      -0.747878086643729      -0.470490134899209     
   1.41973705652796       -1.02182234003744      -2.781045678281686E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.2148678813593       -16.4789239355832       -15.5373701901820     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.47974411679825        6.57567199136096        7.90729988399340     
**************************************************
     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
--------------------------------------------------
  3.923138680124342E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05957871658235       8.100211832475357E-003 -5.701282389684326E-002
  3.474087704609038E-002   7.94320698573399       3.466830027954225E-002
 -2.804755657885035E-002 -3.065629364417821E-002   8.06533085052999     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.89469963008160        7.45761683137960        6.38328985594502     
   1.69591842318496        7.25060504290911        6.23710242198919     
   5.74155410269422        3.58942370624261        6.03945638747403     
   5.59098120667914        7.16337139260763        2.18406077007163     
   1.66475834402047        3.37265002410242        6.17701010657680     
   1.66723920771781        7.18033193781990        2.18290035276581     
   5.89662898014281        3.31395073046981        2.02256279282016     
   1.79070722902786        3.14809775154519        2.50073277390262     
   7.85662166535388        1.49291388102455       0.199540908090099     
   3.74631105602354        1.29861342178865       0.266939153844082     
   7.74855800062983        5.29951323299561      -2.087879140423545E-003
   3.74255406426873        5.16543354224645       0.187614570251512     
   7.76531696013923        1.38920024029000        4.10212276724166     
   3.72805619234010        1.29428380825709        4.09472432449356     
   7.74272456416539        5.25584611818215        4.11498636452925     
   3.63465958649999        5.28822560709666        4.19225872823248     
   7.86918764594056        1.16097276638091        6.15538466844226     
   8.03145855775176        7.24877229430226       0.191086132202467     
   5.70892517476612       0.953078672429934       3.792804455597306E-002
   3.55895556092656       0.878739523816065        6.00624524027823     
   3.54605528178119        7.40987909549130       0.708191566723119     
   1.71830464155133        1.82241000880233       0.268506869660279     
   7.46788333765782        5.69811259218144        6.14339533619519     
   7.43265151709396        3.43093674490570        7.75275865935784     
   5.44355235430182        5.36000988040508       0.837213784723349     
   4.50930134716007        5.54562160080271        6.47369053936545     
   4.08637791212643        3.12449305675346        7.94547469736271     
   1.86886568207017        5.21873541859652        7.48584767454841     
   7.60285060139230        1.64066366109984        2.14260653728406     
   7.71496556217422        7.27417259353914        3.63986372260318     
   5.94061022796057        1.57139846164629        4.45303431752067     
   3.93675098594646        1.55731721133627        2.23837215190840     
   3.67611483345729        7.15637325140638        3.78089621501110     
   1.61301986413470        1.10702449762259        3.88316070047324     
   8.01013046739487        4.95851018494323        1.83513744230607     
   7.96429157960334        3.28069334394478        4.38884959860225     
   5.63738305169178        5.09240518572499        3.83256040229264     
   3.00360192419798        4.85461213274685        1.93637026876520     
   3.41875885335947        3.40480482554779        4.61666921020680     
   1.56482555726396        5.58408877946580        4.44689958531254     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.948503979227     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.224758609371507       0.745883998132903      -0.949891525132155     
 -0.229170251484556       0.733192108378042       3.218325174246686E-002
 -0.117057445971207      -0.933252933230633       0.162893002324983     
  0.611066224944153       0.915611401839910       0.393092482441697     
 -0.181447509328646       -1.26092524836446        1.22199917979226     
 -0.661406521694692      -0.601482659638712       0.349672226906250     
 -0.512700038647188       0.131834330038853      -0.324083993095814     
  -1.09960978523169      -0.291922925984126       -1.20810184221191     
 -0.674576556862497      -0.996206566687934       -1.37119884209823     
 -8.651991378132440E-003  0.919706225650472       -1.32767693994384     
  0.742919136465256       0.863483162856695       0.286130275830154     
  -1.07451292616991       0.366884346076554      -0.919664697360821     
 -0.188588243708458       -1.52148565119144       0.688163482085104     
  0.255754632710670      -0.748660090171445        1.93396226767888     
 -0.609008609064841        1.39175270575939      -0.629034287325043     
  0.149165430418209       0.429305938692355      -0.134522344912201     
  0.962277629378962      -0.385795944313544      -8.342487790524232E-002
  0.173503370783199      -0.186869670886008       0.395343603924303     
 -2.499137309836875E-002  0.341873332167495        1.04595845657892     
 -0.211829104510842      -5.916429676175087E-002  0.294045910853031     
 -0.451720819016167      -0.262634649001671      -0.653818828589208     
  0.903091285983398      -0.300666535212898       0.409287294156008     
 -0.220896658661221      -0.812642370001181       0.164895159181722     
 -0.474431012735435      -0.142745426791721      -8.689243967191967E-002
   1.19908118077269      -1.247810566951538E-002  0.159755027815317     
  -1.13613046789634      -7.942657179500384E-002 -0.249645570738960     
  0.220306328087437      -0.122276397665517      -0.233400328655429     
  0.650833075365582      -2.699866081105387E-003  0.209922373584297     
  9.719012767878471E-002  0.416431699406883      -0.409361677673130     
 -0.930411142809620       0.473505672467304       0.355657838004873     
  -1.18443261501187      -0.138930587663854      -0.553823901176808     
  0.287226944964141       0.876959886850749       0.445536632050933     
  0.665975694282866       0.225928324883529      -0.243395191510681     
 -1.526616778441704E-002  0.237579379837378       0.227693468606756     
  0.167527245573942      -0.242563107637658        1.19718761709626     
  0.256195347702923       0.402595606541987      -0.211619472805823     
  0.414923015758846      -0.393588840797266      -0.163953279591791     
  0.909620437449002        1.17742649650306       0.341037427423972     
  0.196618604796255      -0.404911303688255      -0.585019379782270     
   1.36964224624149      -0.779846741200700       1.590832030782373E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.4605516160684       -15.6297189846839       -14.4917581483382     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.90692441454608        7.92809156769664        8.25737034638696     
**************************************************
     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
--------------------------------------------------
  3.923138680124342E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06716061587461       7.141468737207306E-005 -5.661056633508761E-002
  3.466603877105691E-002   7.93106752683724       4.089826397813072E-002
 -2.806716777449648E-002 -3.067772890078499E-002   8.07097022880725     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.91538579902219        7.44104065870990        6.39450765104475     
   1.70459025252839        7.24301190531072        6.23279549296297     
   5.75364254093522        3.58878000432020        6.03296073819624     
   5.58095051172496        7.14388991063251        2.18514376163312     
   1.66954363119789        3.37425917838772        6.19520787090019     
   1.66584188946478        7.18326400643542        2.20065031184952     
   5.90448785149879        3.30945748691469        2.02386224028056     
   1.76850504845036        3.15121895866486        2.48775509761153     
   7.86461895953109        1.46516885363314       0.226446851714941     
   3.74919467798024        1.28319462883052       0.291039076555854     
   7.73806034824425        5.28497183519902       2.060167061462560E-002
   3.76882915961990        5.17345120223001       0.178224777769045     
   7.75068536006287        1.36103959303477        4.11521237268764     
   3.74342812916266        1.30665220234514        4.09374954967096     
   7.72315062916823        5.24046079411584        4.10533747741761     
   3.64227948294430        5.28747327692449        4.19774043299545     
   7.84702425916473        1.17775888163003        6.17539502792518     
   8.06130121124269        7.21964189507115       0.181337410235720     
   5.69198378894607       0.948005283029770       6.863871082944284E-002
   3.56726921213284       0.880910017208975        6.03131663328664     
   3.53701269716780        7.39014168283588       0.700798074358082     
   1.78445020452855        1.81367239573157       0.253380526454120     
   7.46986910383848        5.65882454246308        6.16250442998040     
   7.43587551331384        3.41148960700236        7.74527202825851     
   5.48160675618941        5.36092144109365       0.849775510918825     
   4.52179443298211        5.51408204563426        6.49167331360374     
   4.15899437907519        3.14693274058198        7.94505522171695     
   1.84444821241099        5.21105288288581        7.47907230320401     
   7.63594082128998        1.59650992980459        2.12376553544938     
   7.69027160442829        7.26920185356500        3.62282725200329     
   5.94485678135226        1.55309343421871        4.42969577330688     
   3.91461674932122        1.55619819828899        2.27809417799782     
   3.67555005482429        7.12502966033657        3.78638072257833     
   1.62178462214865        1.09606209529898        3.88243592095141     
   8.00591006419216        4.93499959152964        1.81792221561248     
   7.96513899487869        3.28856020658861        4.36842728983643     
   5.60920855258467        5.09890623168809        3.81471691908195     
   3.00639658875674        4.88606855498818        1.99507238246557     
   3.38007071742895        3.38133807786421        4.61143868478847     
   1.57852655885580        5.53598513589179        4.45168380244319     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.978885535733     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.296579371560196       0.877991754597235      -0.736209419340176     
 -0.217533516842890       0.685014767202416       0.110189741337704     
 -1.026669913465680E-002  -1.16433665428415       0.303892858404368     
  0.586031345064672        1.12510241143038       0.551463641546120     
 -0.356212807842121       -1.33207875529417       0.977292842528468     
 -0.573930938256188      -0.663605453407753       0.297657421257275     
 -0.485495170948481      -3.692756950564144E-002 -0.489628288729053     
 -0.826316157768091      -0.192039817582365      -0.979276406779636     
 -0.423159197272844      -0.815140684248441       -1.84713635883162     
  0.129336754333192        1.38289329486587       -1.64442426040382     
  0.779731069423609       0.727836789699269      -0.355862814388531     
  -1.31841996147759       0.189490994806106      -0.333396732184593     
  0.394637717077163       -1.15478198458066       0.392172526943115     
 -2.088559846110325E-003 -0.851935053555139        2.61490115876685     
 -0.161236245553876        1.45601809201017      -0.441299073850420     
 -0.254112256451591      -0.109473491136967      -0.243199603637340     
  0.950389939546060      -0.547542076360575      -7.869066531845792E-002
  6.889599938870850E-002  9.512118993168062E-002  0.428188612852275     
 -9.795061101662918E-002  4.561504165068192E-002  0.940380994412802     
 -0.125792225388904      -0.152048497974208       7.150189609281765E-002
 -0.437405190064155      -0.385207454570048      -0.524703512299543     
  0.572297638872057      -0.302712087792257       0.504383019401201     
 -0.382564711366282      -0.606671240623917      -4.024063751085936E-002
 -0.385444761056489      -0.200242230077470       0.157539165349959     
  0.808378771938579      -9.789181052960190E-002 -0.129438700796873     
  -1.10720110524356       0.220643130217461      -0.332115957525292     
 -4.340857627142610E-002 -0.369178845334953       8.117202966824727E-002
   1.13209988365419       7.608563102683358E-002  0.451368772241550     
 -4.498339899524609E-002  0.628656619971171      -0.148710599870758     
 -0.771245198035188       0.198948245666743       0.596617099333929     
  -1.41420140708530      -9.696976354406572E-002 -0.480276674638522     
  0.404742119495197       0.885322779072095      -0.385017517379864     
  0.651682380063968       0.592616246112776      -0.143807436010825     
 -0.255829211602342       0.219591634338347       0.333651315418734     
  0.224031146483724      -0.315811681138916        1.68038830264900     
  0.127916553800087       1.847340594280613E-002 -0.236519236622871     
  0.582137792233533      -0.505470224666661      -4.652931693527561E-002
   1.01908483105007       0.986445723941788      -0.309063512834597     
  0.536934986097228      -0.131327186161336      -0.624589472729953     
   1.02044180766177      -0.407968276173297       4.478543486218253E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.8520847368720       -15.6035994093675       -12.4034645232156     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.29011317093814        7.98610609249903        8.08454200226094     
**************************************************
     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
--------------------------------------------------
  3.923138680124342E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07453940132644      -9.163463332459782E-003 -5.474666882257001E-002
  3.459066857699396E-002   7.91811054059338       4.624520673611886E-002
 -2.809426087262180E-002 -3.070734196064155E-002   8.07876109641888     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93472006784081        7.42393029649344        6.40653412447010     
   1.71312088592633        7.23595863520953        6.22957280868447     
   5.76599402461562        3.58412161962873        6.02894348208642     
   5.57257422229206        7.12567897980836        2.18857304352074     
   1.67226163586550        3.37264581844488        6.21607284557793     
   1.66459136573430        7.18332308147452        2.21765408562405     
   5.91007239977153        3.30368050320119        2.02514129226429     
   1.74604591158680        3.15388147421573        2.47387715871670     
   7.87088668057986        1.43339136641391       0.243920558990841     
   3.75209343117681        1.27348084145444       0.308897247741803     
   7.72986996983753        5.27150677582404       4.490401920804891E-002
   3.78965683729419        5.17993964652114       0.167933748496545     
   7.73993221302001        1.32549335771427        4.13131175531238     
   3.75815612214594        1.31503798681253        4.10407538459778     
   7.70085489936884        5.22880335288837        4.09557882606672     
   3.64838432885226        5.28402290455284        4.20219406962949     
   7.84265758511577        1.18197027929225        6.20035110610926     
   8.09326756776689        7.18989448592919       0.175923516478100     
   5.68163107088661       0.940837428768104       0.117556016271578     
   3.56885016350206       0.883462473601930        6.05584902001778     
   3.51966992138205        7.36248426798566       0.684850587926719     
   1.85193503914601        1.79901831658641       0.245853002816304     
   7.46508490608357        5.60887294585560        6.18506169584238     
   7.43501582808051        3.38593200208736        7.74570484130228     
   5.52957865887668        5.35437772129376       0.853847650346916     
   4.51110804864371        5.47744581050944        6.50995903265544     
   4.23702352883847        3.16797503061406        7.95066291989948     
   1.83861395094273        5.20555704884633        7.48419829449359     
   7.66755974581454        1.56330979676430        2.10316233128499     
   7.65416460290483        7.25911124047215        3.61420252495905     
   5.92597697772756        1.53057599042303        4.40143894395731     
   3.90150718991535        1.56989725037893        2.31885215143951     
   3.68537855550327        7.09965289724590        3.78603662837639     
   1.62959658258150        1.08707142918995        3.88928213773288     
   8.00228403304778        4.90373643392138        1.81927646513937     
   7.96400601482219        3.30286825200824        4.35254736197400     
   5.59070050582855        5.09430778757147        3.79626275220940     
   3.02605524909889        4.92811279164263        2.04933162214648     
   3.35107389950387        3.35514350848300        4.59587320551241     
   1.61517507870203        5.48340885532537        4.45924448265690     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.028530208467     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.426598570159368       0.937744506887265      -0.492471438584416     
 -0.108744064519811       0.590043799971599       0.200927674072708     
  3.946019193598868E-002  -1.31924013676189       0.367036611126449     
  0.459683088779936        1.25312449138977       0.627264716245921     
 -0.424582358613211       -1.30038266118222       0.620600246449768     
 -0.388895690602579      -0.727446813416992       0.243791015362361     
 -0.517835050626900      -0.214682601499818      -0.588080181210251     
 -0.431433852452226       1.000520493408720E-002 -0.682603354109997     
 -0.270962245202738      -0.627763192038928       -2.26999245391090     
  0.354350233177664        1.50999518143799       -1.75766675738689     
  0.751728514882631       0.458397491695358      -0.819071399186518     
  -1.28854286396309       8.141743059301421E-002  0.214941071450182     
  0.613813348857417      -0.707117082401458       0.114880096382070     
 -0.177591932009845      -0.874943223629495        3.00671922239237     
  0.317770575803737        1.41349995467862      -0.294906748888004     
 -0.537062013231221      -0.566356743540154      -0.347640290529319     
  0.820298492263497      -0.683233856508302      -3.232764637992734E-002
 -1.622026033835321E-002  0.398755994026770       0.458014862036892     
  1.106461705807032E-002 -0.251725525506593       0.662465555521528     
 -1.633370959676211E-002 -0.238358309037030      -9.240069794657937E-002
 -0.368202137167741      -0.350664071504764      -0.390063122159333     
 -2.231062250767721E-002 -0.192356905718245       0.558903851345917     
 -0.483588266271945      -0.328425832321947      -0.200200674824123     
 -0.172260704050390      -0.252232236729664       0.402085716249560     
  0.410737778141638      -4.392904965341567E-002 -0.417161010288140     
 -0.894240003604537       0.582078575137160      -0.548466451517323     
 -0.366821483480192      -0.551489528074137       0.319780910546507     
   1.27828433610086       6.706063288619070E-002  0.578041974748754     
 -6.260784203027853E-002  0.728772338236055       0.101405272808060     
 -0.521407145696095      -0.191359739655375       0.789437931068779     
  -1.19717774442042      -7.988472635335958E-002 -0.302932188377413     
  0.414563262678974       0.823931454750663       -1.10672179367059     
  0.593307634272476       0.903992216161270      -4.665624052327271E-003
 -0.515802339327826       0.168253323293159       0.388538668822023     
  0.346643865296867      -0.302363832877548        1.92918253018026     
  2.172228416370048E-002 -0.262979185067325      -0.191127694032503     
  0.682613849267568      -0.555138180350050       0.123430784016281     
  0.877488022588171       0.577665296510178      -0.766757162436791     
  0.724978128483987       8.314177623132742E-002 -0.523700053773678     
  0.481427349465661       1.248752245077660E-002  0.120559720434780     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.0369194262378       -17.2602274484263       -11.0891432826273     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.27972109479445        7.61937724400215        7.70984457032619     
**************************************************
     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
--------------------------------------------------
  3.923138680124342E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08160476995155      -1.863787955019587E-002 -5.179956074089402E-002
  3.452069067140048E-002   7.90654551286113       5.179923323414905E-002
 -2.812890930507268E-002 -3.074521308559167E-002   8.08872456936630     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.95216512517463        7.41027583052059        6.42092481962478     
   1.72176975012238        7.23207100653979        6.22669204877161     
   5.77861557162340        3.57567754090209        6.02787190649090     
   5.56431404637251        7.11108417327759        2.19465530267297     
   1.67404234592266        3.36919785095111        6.23908918791077     
   1.66315772010996        7.18317306058883        2.23716793490884     
   5.91351817283838        3.29685781380160        2.02593450442189     
   1.72315885652944        3.15790317870275        2.46060798740998     
   7.87566784569405        1.39924327441382       0.251050958839600     
   3.75506659791023        1.27264306191968       0.320591951019225     
   7.72220038414511        5.26168158381300       6.717888173509050E-002
   3.80409210600410        5.18573118223039       0.159406890779213     
   7.73076812134897        1.28508936480532        4.15073618389610     
   3.77324947548491        1.31791527435469        4.12586656916473     
   7.67817851298240        5.22446702391792        4.08490886098063     
   3.65080893351278        5.27862846995423        4.20551005067930     
   7.85191473822042        1.17371753324304        6.22700280491531     
  4.313191805806608E-002   7.17967733475001       0.231136931613173     
   5.67561454963828       0.932086550497188       0.179522273841185     
   3.56762729536660       0.883874761813645        6.07880045365214     
   3.49836350137823        7.32813193451215       0.661246522012798     
   1.91352956490330        1.78252076623964       0.249823916533554     
   7.45211817066135        5.55586865317708        6.21110075473267     
   7.43197134628555        3.36073260136123        7.75326720125888     
   5.58448984517393        5.34794123025024       0.846196468638388     
   4.48517185683932        5.44559555032800        6.52501110986562     
   4.30964223738421        3.18969687033751        7.96451392317426     
   1.85448134125509        5.20643288450366        7.50209793680390     
   7.69552347531139        1.54213966514905        2.08455548081613     
   7.60735088621076        7.24306549363432        3.61846185501220     
   5.88421706143119        1.50464209290513        4.36751893001628     
   3.90026286733664        1.59623699719696        2.35690951413438     
   3.70506289174419        7.08751220664584        3.78539093740829     
   1.63249427709910        1.08031946760905        3.90434957811144     
   8.00413333566693        4.86725631009062        1.84289488683000     
   7.96179461458407        3.31964742810956        4.33829250700158     
   5.57737524026534        5.07955568455338        3.77737809595647     
   3.06188151647128        4.97462275297169        2.09435925527310     
   3.33466855830019        3.33138233714469        4.57381552929652     
   1.67090651321586        5.43226572540450        4.46916188682267     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.110848444892     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.583240373362341       0.956330070176712      -0.273815210363283     
  6.739363029967006E-002  0.516922706966194       0.326931446313734     
  4.198163928711221E-002  -1.36997657030918       0.350789018471747     
  0.285114063009001        1.32881814075347       0.650438762985910     
 -0.417677241231717       -1.20147341474616       0.216935208593833     
 -0.165394408559851      -0.738870109328741       0.143729373816749     
 -0.544008047160524      -0.428331029507524      -0.587464341974844     
 -3.055286268716130E-002  0.138882560206649      -0.333282035856676     
 -0.240002456417536      -0.424851953921871       -2.46984717205662     
  0.660299112100930        1.26911666971218       -1.65814074910815     
  0.729785107890444       0.100410322950436      -0.883858394381079     
  -1.03969501928072       3.437207442805796E-002  0.656450035362698     
  0.510365247362327      -0.238411258025618      -0.123665462715420     
 -0.305668204009158      -0.807723343239233        2.93599840917118     
  0.642171575407414        1.23438805752043      -0.189106999735239     
 -0.561211851219586      -0.849958180847190      -0.444632079459090     
  0.632765897322807      -0.771841998169568       0.138853236517948     
 -8.926604290606616E-002  0.593384697433348       0.458032121366432     
  0.143452217045897      -0.450980265609569       0.276719119082996     
  7.801870016587521E-002 -0.283401953853619      -0.213277082999388     
 -0.269234247629074      -0.280164903783149      -0.273420456077118     
 -0.667447769386206       2.954577004056488E-002  0.530941151885411     
 -0.470849340399996      -3.914776152094609E-002 -0.347438359412118     
  7.430494443508370E-002 -0.246436818185392       0.569533194401620     
 -6.126579271298761E-003  8.002649923392935E-002 -0.654670115696319     
 -0.619114339282312       0.836846725022157      -0.755856200350697     
 -0.699982324250605      -0.486213665133535       0.458706481037101     
   1.19770082395618      -8.326960773050572E-002  0.600716359390497     
  1.849111894513918E-002  0.737974624296414       0.165978919108018     
 -0.201944228232349      -0.591680026848730       0.866409521669187     
 -0.575691943536657      -6.142647112195938E-002 -2.190950815042381E-002
  0.309553256752112       0.700995219930084       -1.49636358515683     
  0.466462368791135        1.03636661574695       0.155288328340687     
 -0.731379624210896       7.709996399047130E-002  0.401398446163086     
  0.443203730819852      -0.165912781284248        1.76960936993610     
 -5.085289366582464E-002 -0.401851193419480      -7.291126587825406E-002
  0.718476172998772      -0.554507887971289       0.316947100664235     
  0.624618471891536       0.126466648477276       -1.15854887542919     
  0.739435943902629       0.225053236561181      -0.269974142587674     
 -0.132315775988970       0.433630072807513       0.246183818415365     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.8178760098026       -20.4114408533227       -12.0527086413936     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.376341116696424        6.53931577545257        7.63191648394367     
**************************************************
     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
--------------------------------------------------
  3.973849784411313E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10401605044583      -6.492333476200261E-002 -4.417561659091271E-002
  3.418161723120716E-002   7.84909932840562       7.692466566950085E-002
 -2.826954084595829E-002 -3.089892493569938E-002   8.12916445232162     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01020917657278        7.36225959197942        6.47347573437720     
   1.79092237548835        7.23495353592141        6.22404141009723     
   5.82945831670462        3.51290277813064        6.01678814273995     
   5.51621615053593        7.08840334814335        2.24678699759279     
   1.67097628844106        3.32799087141656        6.32791396659675     
   1.66219455232596        7.17177792428702        2.33633702048152     
   5.90577635133567        3.24835689735169        1.99806810736402     
   1.60676491152159        3.18573694405905        2.37738384969560     
   7.87537282222328        1.19981331491698       0.134568326683143     
   3.83103988019255        1.33051358853323       0.274604789721277     
   7.71339313346413        5.19977221690848       0.146339428575455     
   3.82416734331367        5.21618887967279       0.176353811683879     
   7.69425886285418        1.11642713307128        4.20816602792755     
   3.80021556380503        1.29262975141852        4.31901844900014     
   7.60768001641389        5.24389870084743        4.01187678995630     
   3.65630856284197        5.18540124527316        4.15876430185213     
   7.99102273988121       0.952349013718244        6.33275230416399     
  0.137095221171408        7.18679062128343       0.312554018138107     
   5.71634035473378       0.766098642029761       0.449275010806858     
   3.59107259933607       0.884125263125757        6.13602750768604     
   3.40273461673243        7.20398970276013       0.467699846235439     
   1.96032804474376        1.74992981101739       0.354271256371984     
   7.29379881356975        5.39385599048179        6.28595925809265     
   7.49917536422802        3.21995052123706        7.90217180670306     
   5.81187808652751        5.39490788152306       0.625516783674503     
   4.32924001802550        5.47024596475599        6.41809458607210     
   4.44747160679856        3.16553902309396        8.09891699104249     
   2.03554345362466        5.13415519039775        7.66545467037184     
   7.82578890567931        1.57295632830684        2.04771710821874     
   7.38603595709251        7.00887064410123        3.82246407368325     
   5.66892931350187        1.39571218283572        4.29384344659753     
   3.93123617903331        1.81797501762194        2.35713216149628     
   3.83389314506246        7.22230472086365        3.85608454530456     
   1.54758355645826        1.02982665861954        4.04851967827893     
   8.08693712617461        4.75623718430731        2.12999929251893     
   7.87529420570759        3.32561402790754        4.31513945396024     
   5.56878364141446        4.88602272514397        3.74326988935088     
   3.33243980760984        5.16785812516983        2.07781322734244     
   3.37342144970134        3.25239081458306        4.49162660235994     
   1.84454919400604        5.37137324086839        4.59700096033521     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.607883493016     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.62081410148729      -0.696054682312160       6.074500927188430E-002
  0.770114382952977      -0.623284691616807        1.14861322105117     
 -0.522690194732494      -6.418444803717549E-002  0.429664278498872     
 -0.150627742785562       0.370961018661443       0.151828331180812     
 -0.127306045153818      -0.355894229783082      -0.467181949685697     
  0.671202672389798      -9.412728376592132E-002 -0.765541570895127     
 -0.436652350403155      -0.962048068150116      -0.311534607886006     
   1.29658324870380      -0.872572682194662       0.405101597637901     
  0.267040343339801        1.22488453461470       0.578337041549709     
 -0.159013276005892      -0.197504842321995       2.580811673942088E-002
   1.18012146854387      -0.242632900553491      -0.327461654382377     
  0.769299173470417       0.465061004687518      -0.564217765998773     
 -4.572664039088945E-002   1.25124183554672      -0.656022417521504     
 -0.840437061503300       0.508017900509113       -2.25969158813420     
  0.682194192138647       -2.54310687869777        1.22640369400309     
  0.843002392729953       3.055404296906344E-002  0.137298190165532     
 -0.376770698606465       0.100742759711963      -0.584597663674768     
 -3.123636470151166E-002 -0.543676074424301       0.437543238700473     
 -0.108702252836671       0.417145677585005       -1.53296968861590     
  0.309267700005070       0.275529490436485       0.510150652022482     
  3.665063552229158E-002   1.27544087313758       0.407518820201500     
 -0.149565571993533       0.486760751243303      -0.373678946895576     
  0.688889938839139       0.374122729768671      -0.512468824580696     
  0.323130356426935      -0.180123285291708      -0.105640595731110     
  -1.46456613676763       0.457722947072205       0.313842752242326     
  0.283735632272749       3.752545608778231E-002 -0.248857319438366     
 -0.816378154699088      -0.264133306384847      -0.408401357044320     
  -1.01956549182006      -0.889805794498974       2.580063166322781E-002
 -0.125042060989927      -0.368147846929345      -9.839449783481155E-002
  0.410585627636396        1.09332397753110       9.866348469989683E-003
  0.611338170679549       0.199349421298104        1.08459026606331     
 -0.414265742219980      -0.769647301662529       0.255003021793930     
 -0.541473777164134      -0.211941084067658       0.509635255563188     
   1.24103792542828      -0.303455323313943       0.179528850732033     
  4.768436125890063E-002   1.39308696003889      -0.755695247741107     
  0.101797049064319       9.654066997855501E-002  0.825246480499249     
  0.261079938488697       0.115191771479917       0.551678416123213     
 -0.506287552319854      -0.541182455633595      -0.226080896821176     
 -4.224633356375976E-003 -0.295618904993554       0.953367709170064     
  -1.35219808253858       0.814585198015632      -3.598471958477398E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.6221371122464       -16.6471720672796       -48.6621767940203     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.97659666515892       0.121557200773212        5.10398886760744     
**************************************************
     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
--------------------------------------------------
  3.973849784411313E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14455809067643       3.371814403463276E-002  0.190515415352588     
  3.438614315193704E-002   7.85974337121869       3.132572564004752E-002
 -2.745062105157489E-002 -3.000383642362949E-002   7.89367659215829     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86861661372436        7.42725028506962        5.95539002818849     
   1.68192633928609        7.20884807138320        6.34331669091609     
   5.76001039691803        3.46821514202836        6.12265220959470     
   5.96323540725058        7.56908574616118        2.14205433884197     
   1.66871271567419        3.33643926778118        5.84467581075685     
   1.71933505408897        7.27281872418227        2.27008282240090     
   5.94008793447296        3.63010383817653        2.19790682578801     
   1.92441182004948        3.52797978772882        2.11957037973746     
   7.81337308008426        1.53066870404501        7.96188641584679     
   3.82205836874809        1.46444390484834       0.206538864357262     
   7.75920719119701        5.49496978067950       0.338445281918141     
   3.80321399889403        5.41403399544874       0.257831699449828     
   7.79694451187635        1.68692716990604        4.12567131452045     
   3.71143574573287        1.37152858921251        4.19469604359799     
   7.67552597662687        5.50755796875033        4.11416053521972     
   3.71728405351085        5.52062398713542        4.15824746340157     
  3.118611181099852E-002   1.34059561872576        5.91482290312381     
   8.07178114346816        7.44028630008764       0.240538733475254     
   5.89342861437968        1.09840338504765        7.78317663790614     
   3.33121125462801        1.19270398767572        6.16755273108689     
   3.31954254805570        7.29155629481371       0.469589823587081     
   1.63112818669902        2.01357948159017       0.256113620369015     
   7.30656766845615        5.38158811288054        6.03194071718207     
   7.33946831550844        3.61632568984005        8.02332378735900     
   5.73771090854149        5.75560470439047       0.682853209518216     
   4.26698565756021        5.47158561946820        6.02702635226807     
   4.18843208696470        3.51220194968521       0.144361568575587     
   1.71511011514947        5.05323032911526        7.64260929874039     
   7.43972519969175        1.56932961255008        2.12841357482362     
   7.47649114920311        7.36910655290071        3.94974990216336     
   5.73814867274197        1.74580585315088        4.59202078586990     
   4.16111057804268        1.45612832940100        2.21580369708261     
   4.27763918057560        7.40854098454813        4.09823642454129     
   1.62710908972250        1.22579071815476        3.65780862489249     
  0.117358803267432        5.21760897419130        2.18794995999469     
  1.335654295710041E-003   3.54836739856942        4.12632694811381     
   5.59360667362832        4.97916544563812        3.71214316942237     
   3.11607049095575        5.35429259534766        2.25034572451397     
   3.52280676250334        3.46434458108461        4.34351716998360     
   1.81074557864888        5.70761381050570        4.61892903020181     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.832845232435     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.905112906526914E-002 -0.126634992553192       0.579612085378905     
  0.634330777260241       0.748650810688211      -5.780289555000544E-002
 -0.370187357009009       0.859832636700861       0.180261866686508     
  -1.05325067735497       0.862952413738716      -0.199915906237191     
  0.129357810412069       0.182879806094450        1.43885669687010     
 -0.542532776028691       0.720952950947176      -0.354314935881761     
 -0.427194414758375       -2.93734290132692       -2.39624760754011     
  -1.35669174973337       -2.05045920033582      -0.340802065111428     
  4.357191274809791E-002  0.838367216467338        2.07046774860157     
 -0.525321428779536      -0.148406091810130       0.152683692726540     
  0.247469174946022      -0.720356232992161       -1.37905655098306     
 -0.233105841993965       0.103705718079313      -0.743721464638515     
 -0.106679743618475       -1.89662432751302      -0.155335675128648     
  0.314612729752678        1.41099405636221      -0.467005231291112     
  0.859065345911174       -1.62811862828575        2.13983885096556     
  0.435281758026009       -1.58237683543744        1.05560112339340     
 -0.135226540488464       0.263800146337374      -0.726363191813818     
  0.536940219155269       -1.79491953603476       0.872155697182721     
 -0.302513967634430       0.314304446771246      -0.438423731645365     
  0.315123866685381       0.214794442302471      -0.355050972671267     
  0.157848751890645      -8.224316026988666E-002 -0.565370826490323     
 -0.461663562261461      -0.405540921011784       9.183917441980922E-002
  9.789617805076183E-002   1.28014119749782      -7.864455533197832E-003
  0.225482816960336      -9.592502925951177E-002  0.212740169269536     
  0.343874233475929      -4.274381317352325E-003 -2.391661412391006E-002
 -0.313734583508935       0.703315235949976      -0.215555717316457     
 -0.168955002239176       0.445845922681257       0.488969884625604     
 -0.189535888647742       0.254754326066487       0.129098800345928     
  0.352424527071411       0.668823690086230       0.380627109823773     
  3.746793217066048E-002 -0.179904457917207       0.434142816380216     
  0.395759285196150      -0.238467074510065      -0.309340470931188     
 -0.308973700936812       0.733437690929037      -0.637441542939317     
 -0.539272311000920      -0.928195245162900      -0.408515292173542     
  0.966063788509770       0.296577440801630       0.207807195202235     
 -4.726688962132970E-002  0.651047015213357       -1.49928247513887     
 -0.110045701722090       0.686747215834666      -0.353480020156365     
 -7.055111015253039E-002   2.34430669502924        1.67275998190686     
   1.30829306916731       0.634900751249869       0.930082722602612     
 -0.712491494189170      -0.601050658447504      -0.495067463646758     
  0.590187063464508       0.178583507526269      -0.901577174187794     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.6044714006920        19.4325095652518        13.8178419382745     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.53594357744719        13.4389901522498       -21.5055831180214     
**************************************************
     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
--------------------------------------------------
  3.973849784411313E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13609589927984       4.421281798277216E-002  0.189746748181808     
  3.445174430667752E-002   7.87407017839222       3.053858637096456E-002
 -2.744003084619201E-002 -2.999226121050389E-002   7.89063128195445     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86587954499286        7.45802974505901        5.93519649725336     
   1.65707266932065        7.23268227512202        6.34831936799235     
   5.74392231352860        3.48237941477816        6.12542919092939     
   5.97431043870468        7.60665601516065        2.13464739102069     
   1.66015000001364        3.34513534568075        5.84254678603499     
   1.72420778928909        7.29490734971102        2.26237385291787     
   5.93014359248444        3.64976812821365        2.21199060772160     
   1.93455707542858        3.52775283039164        2.12442293259828     
   7.81088107543624        1.56285201043456        7.94792642391696     
   3.82368862151282        1.46954223990002       0.209754790901433     
   7.77965228901862        5.48667028996404       0.311961388486468     
   3.79205917303837        5.43537336872539       0.245007843143364     
   7.78184529996753        1.69535177941464        4.13861573841310     
   3.70333984897830        1.36611545582591        4.21588777698078     
   7.69149815767982        5.51720725643487        4.10107311179554     
   3.71865001498130        5.53804577589671        4.15422500120052     
  1.188579184367244E-002   1.36818656946482        5.88307036241783     
   8.09587803425142        7.49127221506589       0.296702711182067     
   5.91086240494730        1.15193884409619        7.72823691350257     
   3.30647313374945        1.24898439785523        6.15015482736169     
   3.29335877100724        7.33597046939390       0.447308637197791     
   1.63268494675079        2.02666091092255       0.255074611154881     
   7.28457948313720        5.40379997651860        6.04920718909145     
   7.33440557028460        3.62572115156193        8.06512003752692     
   5.75534040482609        5.77281663622446       0.635345732152364     
   4.29660791949765        5.48411141606304        6.01955391091070     
   4.15758160896389        3.52233446004212       0.131236261428745     
   1.70892971377084        5.03701852069987        7.60558031461246     
   7.44073471610487        1.62606071832301        2.13120115497509     
   7.50854708880726        7.36168260753742        3.97083570912082     
   5.74149454704769        1.72876784007442        4.57076188051655     
   4.16104308434956        1.45703498527459        2.17981561846654     
   4.27488215224854        7.38821130898267        4.05590374993446     
   1.62521102041062        1.22873587897929        3.60082937749926     
  8.123022396860596E-002   5.22749535927791        2.13689977164591     
   8.13526877746736        3.62760487229926        4.28053616654154     
   5.55917594934605        5.01206044829571        3.70085154501329     
   3.10528455967841        5.35138073661452        2.29042986159980     
   3.51839657787098        3.47012268848443        4.34037580061505     
   1.78991836611060        5.73222425326515        4.60740042176404     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.003948064848     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.691974436089914E-002 -0.408964888859583       0.567933417064912     
  0.687334353025753       0.696355231231522      -0.252503327209253     
 -0.315187957791860       0.803375712180964       0.143947301639060     
 -0.778928562706304       0.614114015400986      -0.238989343021210     
  0.254252390864144       0.247963103870076        1.25037270181905     
 -0.664117862083830       0.592766740821878      -0.313368188223155     
 -0.341338812321682       -2.88152216888334       -2.48205481441435     
  -1.56036400374010       -2.12362790672727      -0.334824654763173     
  0.132356344244559       0.829985810205294        2.21962393761417     
 -0.618295521860433      -2.745312023640364E-003 -3.105923040033497E-002
 -1.876049952151027E-002 -0.365581328993159       -1.09289478037087     
 -4.999359920366126E-002  2.356195013870394E-002 -0.665774677608721     
  4.451334098595407E-002  -1.59309992698703      -0.593202624179322     
  0.265134098916044        1.32842742415061      -0.996107634939200     
  0.790359979394802       -1.61019262957496        2.05066995192041     
  0.272510805568933       -1.75828234722471        1.20062112591243     
  7.063699091752570E-002  0.152586480077337      -0.573907876968563     
  0.480263609832906       -1.91447275835854       0.600666817879181     
 -0.288394368222939       0.206949647627368      -0.255108487944124     
  0.314185264208705      -9.291007844233784E-002 -0.161085330138503     
  0.291342379985661      -0.456433871807928      -0.599865410099722     
 -0.700288336363778      -0.452552490373844      -8.370198499684967E-002
  0.299034714242439        1.14466799638772      -0.155487332305366     
  0.207331089930353      -0.139634658007969      -0.212163721811315     
 -0.142690979651137       0.228319362395566       0.226526485459358     
 -0.539100468298368       0.777336438884551      -0.258903675333523     
 -7.330621395740076E-002  0.555002642681734       0.523029891222211     
  1.706948665109058E-002  0.507204146410255       0.265228905240964     
  0.133207259953626       0.337686730710921       0.639394795363904     
 -0.245591453804594       0.199053768075650       0.170038934699946     
  0.517180258288539      -6.618465648500572E-002 -0.206111682027354     
 -0.232797427724287       0.681738817843567      -0.328776894274574     
 -0.540169513046475      -0.496427403593367      -0.206669313695543     
  0.703585822595692       0.516658178322759       0.510260932690628     
  8.403792038887904E-002  0.644409763512858       -1.03670654881114     
 -6.697240223806347E-002  0.245317951773241      -0.190101204257529     
  0.156632970972456        2.31494745027102        1.71326170475071     
   1.38563514423255       0.862596430308869       0.317000153483656     
 -0.690795857733664      -0.367423029065503      -0.432446427312995     
  0.739208249986293       0.209234890223593      -0.692232062537109     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.5332144243103        16.4210520143404        13.4350025131148     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.06960304037785        12.8649517007063       -23.1334628588954     
**************************************************
     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
--------------------------------------------------
  3.973849784411313E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12815392845053       5.327395716727060E-002  0.188994113941873     
  3.451509445677533E-002   7.88887678010710       3.101029736209639E-002
 -2.743124534395670E-002 -2.998265855812432E-002   7.88810493061351     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86253607848567        7.48665303897800        5.91804078530328     
   1.63449674522995        7.25801755550764        6.35339184158195     
   5.72634737625771        3.49700053814177        6.12968728738798     
   5.98448047053749        7.64401727008222        2.12859510124609     
   1.65210382423859        3.35401576230434        5.84514642833963     
   1.72953119107523        7.31721382261159        2.25584739967061     
   5.91976417895229        3.66476377126780        2.22262895017302     
   1.94256662628513        3.52384162553028        2.13028014782542     
   7.80868300226733        1.59803286833746        7.94359562647695     
   3.82265723775476        1.47622707367351       0.211960361115253     
   7.80208868295004        5.47658890127547       0.281199326706536     
   3.78063346864489        5.45655209578895       0.229302834817764     
   7.76644871163607        1.69298356593022        4.15022205649966     
   3.69738233068006        1.36587279387963        4.23422490751925     
   7.71147523977934        5.52114677500929        4.09821359889206     
   3.72038596305585        5.54767966966102        4.15623541128316     
 -1.035534645857697E-002   1.40308140228663        5.84884741795348     
   8.12412489093204        7.52340233852794       0.362604248010866     
   5.92378098344082        1.20945790829914        7.66705628570140     
   3.28568187298176        1.30183340533008        6.12599760707926     
   3.26982145808226        7.37948055385769       0.417581639727318     
   1.62612720245066        2.03124044616469       0.253328201246964     
   7.27032073128137        5.44478379931027        6.06480722591111     
   7.35897721397343        3.65018725164956       0.219463178139095     
   5.77120675299040        5.79064837031392       0.593379474681746     
   4.31993859771592        5.50477217858086        6.01103717970621     
   4.12727709089157        3.53042155162943       0.126788787304497     
   1.70192978441798        5.02811746456704        7.57107324858312     
   7.44371510569713        1.68883749441344        2.14094000358986     
   7.53674768200414        7.36618654329251        3.99946921203784     
   5.75878617310181        1.71224721864515        4.54254423105247     
   4.15509481807964        1.46787661531486        2.14320008200542     
   4.26500193838510        7.36642137739430        4.01534029506716     
   1.62800175618875        1.24226972768935        3.55860834482592     
  4.593904078771558E-002   5.24270375057837        2.07221898401414     
   8.12079795298537        3.66314781086760        4.23793440448932     
   5.52747644889657        5.07860533722258        3.71000222668692     
   3.11483214168935        5.36126897471557        2.33770012344827     
   3.50207663154452        3.46736913489730        4.33081425631878     
   1.77976427120355        5.76020770626041        4.58937023263533     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.238967858510     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.261594039134758E-003 -0.662721134448569       0.519298155404799     
  0.704765755512452       0.634894334328258      -0.440353917779767     
 -0.260223199609726       0.768658402294233       0.128833985257875     
 -0.562371323053158       0.292906132490469      -0.231797505524155     
  0.349542912024520       0.251075321365653        1.02203951486362     
 -0.671828994032288       0.430876703503819      -0.244577863326523     
 -0.344327801869648       -2.34083270437931       -2.12820078003538     
  -1.57981043876981       -1.93637992262012      -0.339283028825297     
  0.224426552255412       0.635683616275605        2.17315926616615     
 -0.703361439578260       0.103712800957071      -0.293596309597195     
 -0.333947707344639      -0.130053029991223      -0.727074173746843     
  0.138632117128436      -8.296634857490140E-003 -0.563839610923266     
  0.239130087126943       -1.22621425858745       -1.08688611565431     
  0.215361059883219        1.14401215745976       -1.49569946816931     
  0.667608305096154       -1.21044245980152        1.57007279996078     
  0.151718676123195       -1.70596977855438        1.24454344201017     
  0.316182716121088       1.173275113731449E-002 -0.160896577502577     
  0.347134341305640       -1.66606950696430       0.249244415784893     
 -0.247232562737901       6.398367113780895E-002 -1.843971884076805E-004
  0.309087792214172      -0.327030823571321       0.191979991481860     
  0.368332480996944      -0.625496573756790      -0.581753512574727     
 -0.845929971227247      -0.438449471786201      -0.218382203002940     
  0.498291017932965       0.819844993548614      -0.199209410353565     
  0.149746379156301      -2.131423656806215E-002 -0.661614584206201     
 -0.498047218633442       0.379047741840919       0.433393763848903     
 -0.736803051832340       0.720292717865911      -0.180502818506581     
  4.603924107139187E-002  0.518096022854185       0.492963637618402     
  0.193376032800846       0.685377958743070       0.361760884005602     
 -9.833379283419823E-002 -1.945546164053498E-002  0.785531209790738     
 -0.407545759189266       0.389281315963517      -7.440417051002136E-002
  0.439316812462965       0.133966735462797      -0.132177071480643     
 -0.101944642180598       0.600046852997757      -1.281624549582612E-003
 -0.537236196739250       8.371184584241430E-002 -1.659847740088386E-002
  0.431904357965190       0.655974830112393       0.696878910792208     
  0.178511249193635       0.607143828158413      -0.212235829266239     
 -6.135071018184151E-003 -0.187984779741407       1.729431030221296E-002
  0.616722576888284        1.65500223865938        1.23635973470515     
   1.16594440872088       0.772311947203448      -0.360774208988439     
 -0.543257969574371      -5.032323838616974E-002 -0.352975458376746     
  0.724631841878778       0.201576032204249      -0.409348768031155     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.1211008485937        8.67557394333923        11.9591593911831     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.94385336168628        10.1110943297125       -23.5258422027485     
**************************************************
     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
--------------------------------------------------
  3.973849784411313E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12066129182562       6.103076441473369E-002  0.187815980511516     
  3.458154427439340E-002   7.90494885319400       3.219113399821899E-002
 -2.742149610581057E-002 -2.997200253158603E-002   7.88530144821476     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.85911324426110        7.51378284781916        5.90293726418052     
   1.61283026754656        7.28478928010091        6.35766727045388     
   5.70851928680208        3.51325050026597        6.13344566286143     
   5.99372205824271        7.68158360870849        2.12174641618646     
   1.64418079995661        3.36251010422418        5.85184331481486     
   1.73463053606212        7.34067198391273        2.24939454549989     
   5.90807547020937        3.67561243877251        2.22895587612573     
   1.94897862767516        3.51592488809629        2.13601278821079     
   7.80701952055410        1.63523700937171        7.94584658766968     
   3.81822524875977        1.48250797029373       0.210760729999630     
   7.82784289700009        5.46674592612463       0.248726888084753     
   3.77118435193635        5.47725960968555       0.208237503472260     
   7.75388476959784        1.68390709438100        4.15709690156923     
   3.69331649705670        1.36879471181548        4.24684733121514     
   7.73576604514901        5.52123774504543        4.10027677880019     
   3.72182363659213        5.54997757813132        4.16214900878466     
   8.08898793471061        1.49952442579272        6.00213815212689     
  3.473264640470970E-002   7.47543130543612       0.242300459727294     
   5.93084240385163        1.26509878443990        7.61086061159672     
   3.27177869677013        1.35011856151776        6.10483418069400     
   3.25270960716675        7.42103006623494       0.378183271240280     
   1.60976036516038        2.03426615954566       0.249073095132616     
   7.26507729672919        5.50122097436365        6.07899100021566     
   7.35711405064835        3.63436493050328       0.254009643384711     
   5.78310558271454        5.81492851020240       0.559745556764782     
   4.33246594979143        5.53386520488334        6.00234225752217     
   4.09581732929401        3.53994442154699       0.125790256383962     
   1.69179280321840        5.02816142973274        7.54015836458633     
   7.44338494888272        1.75311344175979        2.15660832004303     
   7.56150085964788        7.38631634443923        4.02598890766870     
   5.78650790887147        1.69737312809041        4.50823397184801     
   4.15082143927555        1.48509484439011        2.10727247528943     
   4.24933907496033        7.35085895275763        3.97655002897516     
   1.63176378584513        1.27035615915906        3.53019278841792     
   8.13460912473911        5.32333129220520        2.19382197782175     
   8.10691833524282        3.68661336822314        4.19284181754955     
   5.50312111445595        5.16708087527785        3.73619121788368     
   3.14019678980160        5.38321877750253        2.37952556149424     
   3.47754676903634        3.46026844723667        4.31709548416858     
   1.78087607610094        5.79657839432119        4.56757965090638     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.313563262760     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.043522755687814E-002 -0.848107267494970       0.440777830160102     
  0.715217885061100       0.582009486883948      -0.617779778321769     
 -0.196592653833705       0.733274242249895       0.117074442753106     
 -0.412375331981386      -6.731508892103115E-002 -0.175034972014016     
  0.400247197672314       0.198695449711969       0.766555126040769     
 -0.564404876995508       0.281910575618826      -0.103697415392588     
 -0.372403708212618       -1.55634864016409       -1.59254681997009     
  -1.47079277839530       -1.56511773076606      -0.326757739274477     
  0.244135252111890       0.309570593810460        1.98508569845935     
 -0.740823464876500       0.189685329880066      -0.585931126239235     
 -0.739212935190215       3.882278772895050E-002 -0.305832931471673     
  0.291586744993092       4.715071022470939E-002 -0.421510185028637     
  0.430669018259928      -0.869938909112566       -1.59935523269791     
  0.197750501513792       0.916981980670971       -1.89630630773231     
  0.459061654361960      -0.453428533722777        1.05596329196584     
  1.561339306568566E-002  -1.32219149071663        1.21093340652032     
  0.567319208301516      -0.117295814912082       0.475100971968026     
  0.164164943940616       -1.21121313772035      -0.127724406221342     
 -0.231673219529221      -9.764075641586617E-002  0.233542480102762     
  0.297310560340727      -0.482992077703126       0.546834161927694     
  0.376775544597663      -0.637825568771931      -0.470299213635038     
 -0.830618871792231      -0.397485631624048      -0.286481980924536     
  0.678872916764267       0.392495861009811      -0.183080718528415     
  6.164381366299405E-002  0.284816585313040       -1.05614388971904     
 -0.720225029383582       0.411322823669080       0.562335022336308     
 -0.867282508910694       0.547130340572218       8.438951498885982E-004
  0.177688760457125       0.357262787962301       0.423971278332096     
  0.382424931638833       0.772992659503740       0.393724641185972     
 -0.267064817911182      -0.363387798903601       0.757446485435265     
 -0.457013510405234       0.236985795924647      -0.282136889851276     
  9.411510308456385E-002  0.334046889683330      -4.455363649161487E-002
 -1.964016172244175E-003  0.523229400656044       0.303743458549604     
 -0.575367872863624       0.719177025668989       0.184693453511858     
  0.283270102391267       0.635086256713072       0.735789581985805     
  0.292947515008965       0.498498794562032       0.608331905883359     
  7.068425645268943E-002 -0.406609258445870       0.240562313614397     
   1.27968680268449       0.609883911048656       0.521088753844040     
  0.739330175371639       0.430623155319026       -1.05055788616704     
 -0.301798868761762       0.242197596139965      -0.284086052879395     
  0.567071435737793       0.112592172019518      -0.143905054926851     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.1407708885348      -0.948232927658823        12.0190775061958     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.8426559774288        6.29456052423724       -23.2850242206943     
**************************************************
     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
--------------------------------------------------
  4.025217837732974E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11388503668570       6.666133246167019E-002  0.184893229010721     
  3.464811181571484E-002   7.92258063317684       3.531583824365222E-002
 -2.741771934180868E-002 -2.996787448621757E-002   7.88421540526105     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.85553329470258        7.53921811704953        5.88996508369921     
   1.59274419778670        7.31355698793783        6.36313320649074     
   5.69065664564127        3.52957771231653        6.13847358774585     
   6.00227022150371        7.71942246561184        2.11435336423836     
   1.63668777015286        3.37085372872263        5.86288820012225     
   1.73919109276242        7.36710157309096        2.24362066461523     
   5.89873172064045        3.68341521023793        2.23284075511668     
   1.95191568031696        3.50543125466152        2.14156529111239     
   7.80643654813879        1.67232815084325        7.95536449845712     
   3.80890559205475        1.48709063272008       0.207172003073863     
   7.85273203050737        5.45666628000532       0.217396392691367     
   3.76372622364279        5.50070219462721       0.183785043805705     
   7.74485518474369        1.67010980457524        4.15536352023940     
   3.69144884842814        1.37335447765750        4.25390904243898     
   7.76346726184135        5.51950794293204        4.10765135883266     
   3.72402619688213        5.54566619571213        4.17470252165094     
   8.06793672737130        1.53715988883700        5.97368169508839     
  7.899378882734712E-002   7.46982879542232       0.305854195102538     
   5.93014213191489        1.31473696754887        7.55840514056389     
   3.26158101049035        1.38990627507630        6.09352039269786     
   3.24495187332512        7.45968088451136       0.329574557607020     
   1.58565745253694        2.03338553471252       0.240881528070395     
   7.27165891045970        5.56184435133840        6.09409602884507     
   7.35423608420627        3.60690974376063       0.267437603328514     
   5.79354626697083        5.84548867499502       0.531894444589825     
   4.33526413910196        5.57037535684285        5.99314952815178     
   4.06562738562974        3.54828547002606       0.126206214625348     
   1.68418365197379        5.04075245727316        7.51538196288611     
   7.43836254756235        1.81244833750178        2.18000543354959     
   7.58052020917308        7.42358726763832        4.05140416807643     
   5.81900574199790        1.68614098562481        4.47654502539807     
   4.14779493191185        1.50888331925221        2.07887576283760     
   4.22635514598855        7.35098825842641        3.94338264119281     
   1.63500276954707        1.31060253986271        3.51771953813537     
   8.09854118269752        5.35668341919893        2.13133001274076     
   8.09495413467775        3.69499828633363        4.14638294972712     
   5.49338039640306        5.26243665562280        3.76964553524407     
   3.17704419437670        5.41374081528232        2.40459224068446     
   3.44834493580574        3.45389500803830        4.29840811272691     
   1.78941742143566        5.83808573113524        4.54834391342253     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.137028633770     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.102533754167189      -0.883730098236544       0.374692667129393     
  0.685666238419329       0.602206105888706      -0.778683301883352     
 -9.789192544155181E-002  0.602568829699071       0.133016916493071     
 -0.337680461501798      -0.394908711295021      -8.744235413551608E-002
  0.403543672871703       3.896731947785293E-002  0.521317652189068     
 -0.358475776226562       0.179305849201147       0.109287998176222     
 -0.378478198882917      -0.849157446782965       -1.15148907551175     
  -1.27137456144751       -1.15589147968790      -0.303672793126589     
  0.104546069203518      -0.139404744676115        1.65796291038865     
 -0.687203183067287       0.282826727840477      -0.864182516494418     
  -1.15683209012249       0.250811342661157       0.124588277744072     
  0.411967962557987       7.845443546640053E-002 -0.247752531975122     
  0.673690453018373      -0.551401755037134       -1.87183464603965     
  0.176622793441479       0.718253621558328       -2.11564507714463     
  0.227034932925797       0.419655112283513       0.635768885471946     
 -0.160507223720919      -0.666603782149807       0.919360420873038     
  0.775877843346659      -0.191718065513583        1.04701554319782     
 -5.885066005177308E-002 -0.606910621345538      -0.461028670447880     
 -0.261520435659291      -0.284376621174104       0.462195599320451     
  0.296268569630085      -0.543996462286809       0.760468255564844     
  0.360177422698194      -0.650059749261191      -0.249754966597455     
 -0.584780867135026      -0.296689305305732      -0.221101600485671     
  0.857624778180672      -4.795558196903676E-002 -5.732691949372661E-002
 -6.962180421514334E-002  0.689126481872990       -1.28240888362752     
 -0.936231417198848       0.359482320268644       0.603030428063618     
 -0.919535411930186       0.287849359915854       0.294891975592822     
  0.272044546703002       0.317133242914827       0.333818239358041     
  0.664772290667191       0.759649452264766       0.392897591635608     
 -0.358611716026878      -0.688492717581914       0.528975979562105     
 -0.409509710313782      -0.238189866348966      -0.466000314870547     
 -0.474263462151607       0.512209577576229       4.993669100436560E-002
  5.848688839143858E-002  0.429484345612511       0.485005054927916     
 -0.621255012672302        1.21197000260446       0.385600321086118     
  0.251527640942729       0.451441777791839       0.607935646979485     
  0.408634935761521       0.288424480568971        1.13228473870117     
  0.138782179349391      -0.291564351215306       0.438522003603613     
   1.93266994184635      -0.396046896595818      -7.961788205217388E-002
  0.261666495512538       2.170796626553932E-003  -1.55736160590021     
 -1.706783923592598E-002  0.460120248537968      -0.196087660157969     
  0.309719263121555      -6.247105026776791E-002  1.361572485249515E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.2226136316697       -11.0303366647294        11.3937707602160     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.6524049235746        2.51648674534063       -23.4127316715094     
**************************************************
     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
--------------------------------------------------
  4.025217837732974E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10665353274919       7.016727582210712E-002  0.181130765228481     
  3.471739698351718E-002   7.94153696665816       3.933497981908450E-002
 -2.741580033664587E-002 -2.996577699206988E-002   7.88366357781468     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.85006701332485        7.56070124824293        5.87860220194560     
   1.57441999943866        7.34419009311183        6.36832701611046     
   5.67446893975603        3.54569596433486        6.14494333063950     
   6.01036347959116        7.75540049693160        2.10634276131103     
   1.63044835497804        3.37986772724372        5.87435462054066     
   1.74297519934389        7.39510195956238        2.23975874082723     
   5.89004801213828        3.68947689147719        2.23428793760790     
   1.95276861749484        3.49321570562168        2.14625482797372     
   7.80551320797634        1.70731650553912        7.97064455870708     
   3.79548639985814        1.49339995460060       0.202902475874089     
   7.84317616649773        5.41826471180361        8.07168509232757     
   3.75851205693251        5.52504944176959       0.158556850348970     
   7.73967840601360        1.65205904282083        4.14462306862362     
   3.69081596944974        1.37756085669955        4.25294073523493     
   7.79180300056942        5.51890770533362        4.11725933608900     
   3.72349725634201        5.53786380861051        4.19011670524642     
   8.05272790683018        1.56837670697419        5.95648176776732     
  0.124840360562437        7.46224918825410       0.361586451954585     
   5.92706864969292        1.35640840155104        7.50814556873299     
   3.25548874966815        1.42137418167683        6.09854976172014     
   3.24320635561043        7.49303367132019       0.278440455786316     
   1.55774352860807        2.02729497863683       0.231809327827423     
   7.29265937985747        5.62081935852632        6.11445719092225     
   7.34752056998800        3.57783889996536       0.258673306845245     
   5.80367192674204        5.88123281747123       0.510852019308569     
   4.32376220877375        5.61211195028580        5.99320985398441     
   4.03635772979324        3.55743186676900       0.130489128715330     
   1.67890944662078        5.06378195361778        7.49465314251132     
   7.42850864520221        1.85710542812183        2.20719451556655     
   7.59393024779384        7.46490601792990        4.07035671517416     
   5.85208081695179        1.68190662305119        4.44589778820550     
   4.14582490641701        1.54059409539393        2.05370290479739     
   4.19498621154279        7.37119415306248        3.91784781310096     
   1.63704819653601        1.35782038856438        3.51703838337839     
   8.06991338190625        5.39028221091824        2.08378647620164     
   8.08096393353153        3.68887515680860        4.10688973100644     
   5.50640077821090        5.35364488363965        3.79948799337893     
   3.21553716496077        5.44647265554056        2.40483536063687     
   3.42060398852500        3.45346647389510        4.28010253616220     
   1.80128488144435        5.88074684225149        4.52946459042924     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.856831755831     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.189188920466756      -0.832118961553132       0.379492143733129     
  0.630147620513736       0.667313154338286      -0.796856939497195     
  1.900836472084918E-002  0.396617470740896       0.227755258130559     
 -0.353105674774905      -0.698267583523777      -5.342080603012921E-002
  0.391082039085115      -0.199393241115122       0.384434968563015     
 -9.952236126651376E-002  3.084074835838648E-002  0.214062113516294     
 -0.344666089772649      -0.308675122814958      -0.913606260614824     
  -1.05273489921778      -0.755299233006727      -0.340900151566382     
 -0.252491783549920      -0.634140736448779        1.33117790773175     
 -0.602717548045332       0.345041739936975       -1.14653406140874     
  -1.45164205972228       0.676386531712361       0.375244300621436     
  0.428005720575287       0.119208274877346      -8.258215739390670E-003
  0.986579947360801      -0.267965063394703       -1.74292417896917     
  0.122236353741918       0.584376953962904       -2.05053734505818     
  1.659284231538437E-002   1.01110779777429       0.319717653074343     
 -0.179626276499113       4.303802242796321E-002  0.315970522134988     
  0.891984868285614      -0.224165076256944        1.20113889269013     
 -0.252109960893761       0.427264359330557      -0.699786336830887     
 -0.358843786367131      -0.490193590584903       0.649807043981749     
  0.309989764072706      -0.505174590711363       0.775774451140166     
  0.354632319556631      -0.542285441057269       4.555727808208710E-002
 -0.124898361613290      -9.648572148294043E-002 -3.912330048781130E-002
  0.972094569041839      -0.405100448526414       6.539586761315480E-002
 -0.289133066429401       0.502206862171004       -1.30728398183852     
 -0.750998448439519       0.233282413664909       0.572990286263462     
 -0.863904354932041       6.611184426235783E-004  0.443554433544836     
  0.355785443983135       0.235291321128803       0.210072413470550     
  0.631558098103087       0.673222590001519       0.396776707126036     
 -0.370111591522257      -0.934990905520377       0.209815604373101     
 -0.297986402204429      -0.369151143835651      -0.555933805256292     
 -0.876808829700760       0.646402463606608       0.110155620697541     
  0.105715683026030       0.305744841317376       0.560492427012470     
 -0.618178482742288        1.40956265423764       0.544808313715510     
  7.886946813508369E-002  0.219115966507871       0.441602359182765     
  0.526590563420459       6.661132378982566E-003   1.32683190608941     
  0.114672705813656      -0.239131574692909       0.624229938655273     
   2.19087993222888       -1.05579806659841      -0.366480921132221     
 -6.490895158217411E-002 -0.363826722039840       -1.63867530260392     
  0.271417792616018       0.613999607384292      -0.101994090731727     
  2.523715368573254E-002 -0.298695273466441       5.380069268951117E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.9777749057474       -17.4180280879397        10.2125154418558     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.8376318906193       0.240648670416289       -22.0817179491694     
**************************************************
     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
--------------------------------------------------
  4.025217837732974E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98381443218637       0.116857367530891       5.966812385701532E-002
  3.530471255497955E-002   8.11321503964547       8.734002726125259E-002
 -2.739000353369609E-002 -2.993758079656592E-002   7.87624547164415     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.73322675680916        7.67854465356273        5.74442750187599     
   1.45478025142648        7.67569428829686        6.30802997092487     
   5.51052177553939        3.70014819217328        6.13831147495072     
   5.97816564549339        7.97956103540668        1.94623868436891     
   1.63957061551127        3.43740562476925        5.99797823294627     
   1.79243201625784        7.59340754808937        2.21041178122418     
   5.74973803078886        3.77634677054311        2.16750539007496     
   1.92953917396116        3.40783241876827        2.12950449447237     
   7.62881798290920        1.80128421783762       0.118660188417904     
   3.60580444021530        1.60017425322606        7.84397507398364     
   7.69532163473112        5.67439394625723       0.162177056779586     
   3.69992869800469        5.74271385993067       0.103490259506409     
   7.76208723590413        1.67055229494868        3.98785007625060     
   3.69126468968246        1.66316858095049        3.97974204987480     
   7.91369808828539        5.69521672835915        4.08418796324792     
   3.72652778190298        5.65459568826010        4.06884297497959     
  0.192288751362706        1.48004393141115        6.05388331224043     
  0.154445271622652        8.00658545351712       0.411674108544872     
   5.74835516142540        1.22382054989397        7.50008036979513     
   3.27669873977579        1.55430929137020        5.92849721244382     
   3.33134335501573        7.63064827028019       0.241243202340451     
   1.68819732482206        2.16685183813517       0.321651750577157     
   7.59875605994021        6.02576711639272        5.99084978483594     
   7.09498939509746        3.73482235026653        7.72026255489579     
   5.98650116662824        6.26115152378109       0.412929764481744     
   4.08316116548891        5.79562732033769        6.06971923608797     
   4.03729960526189        3.78266489705643        7.86384169521524     
   1.59849067652115        5.38988647508154        7.51508790919958     
   7.27623312599005        1.79972800282006        1.85195703299988     
   7.60931027965594        7.83166973554364        3.84261521573033     
   5.71812626290333        1.99016802037462        4.29831050254694     
   4.07990368931343        1.85236598797041        1.94775458069133     
   3.87294912311847        7.83056471237349        3.97058881825790     
   1.69223772482279        1.40746345379838        3.62243470373705     
  0.254969692722151        5.39907433661920        2.06395312927901     
  1.632779630834458E-002   3.52143642488570        4.06267496183179     
   5.82617586482900        5.53045528958548        3.92927823405532     
   3.41396066036293        5.48558594934075        1.91268195518478     
   3.47186063081315        3.51103438271013        4.18939732649955     
   1.78549549288904        5.95869485666689        4.27900181889083     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.311129907161     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.581562900577354      -0.402255252254423       0.419852033465786     
   1.83510032180951       -1.38518424706853      -0.840705858313839     
  0.172755948008901       0.126285389344065       -1.69538547354469     
  -1.39863530884049      -0.536000200375578       3.363105448910593E-002
 -1.230529831641983E-002  0.944045456730962       7.524335136709281E-002
  0.616414012047690       -1.00412598788199       0.220749016592982     
 -0.168174076740489       0.277722861053472      -7.879751306566754E-002
 -0.441858617390110        2.24066985465205       0.364644695945879     
  0.575643673737910       0.398259681233476       -2.53412168227049     
   1.01295816248375      -0.307705836928094       0.598253781424110     
   2.24182692680422       0.294853439676940      -0.427144823569367     
  2.752167521473668E-002 -0.264789999264982      -0.790840114814568     
 -0.546124411695818       0.867739712030218       0.484883803625280     
  0.538208592314850       -1.52049680971445       0.259192466754629     
  -1.11890652894177       1.918450651816486E-002 -0.251085102211844     
  0.199789996068991       0.608603824776422      -9.267231567266018E-002
 -0.833012000106221       0.276459534893581      -0.193297199917631     
  0.229609434160661       -1.11318611652233       3.484051210099182E-002
 -0.291700121169766       8.740193295349256E-002 -9.884108210703246E-003
  0.117847374076009      -0.102773144073885       0.944250282400161     
 -0.325908695913257       0.808024406427817       0.165491151155834     
 -0.442714984788777      -0.528272330174624      -0.657621655210643     
 -0.856144699355514       0.490038129487446       0.552598642727374     
  0.771536668069364       -1.35927247382166        1.04659854511558     
  -1.04086328327798      -0.103634061344793       0.248262718663216     
  0.418086084837588       0.254353808176559      -4.051274489710339E-002
 -6.855400830336097E-002 -0.421328820557904       0.290398962219260     
 -0.669984308036434      -0.412928746642051       0.147788544608875     
 -0.397796236345082        1.49637345097199        2.37673372549991     
 -0.481711157763973        1.07687756165444       8.033612919130874E-002
  0.694871939572428      -0.607803361516411      -0.168202261438481     
 -9.342311022707742E-002 -5.115425334547666E-002 -0.154213890083961     
  0.930220466162558       5.428981776292830E-002 -0.391866109198527     
 -0.214559828242916      -4.472526760272280E-002 -0.510416034184676     
 -0.560235390218077       0.174023542944255      -0.464562597826297     
  0.223600494625955       -1.15293846763124      -8.150638775157086E-003
 -0.336599908649675      -0.264002222674540      -0.609829873708089     
  0.151520297066509      -0.121316060357547        1.91018667993072     
 -0.138291200997255        1.18497698923345      -0.355366622694297     
  0.235885116829707       3.050984515362232E-003  2.967944708034910E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.8981991625189       -25.4283511185420        5.02311029683960     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.40771487884327       -5.12682791352408       0.942393378192770     
**************************************************
     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
--------------------------------------------------
  4.025217837732974E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96670415702700       0.119027232877765       4.440177295269139E-002
  3.534264182807753E-002   8.12582541038040       9.237191104760312E-002
 -2.739263077920125E-002 -2.994045240545479E-002   7.87700096008354     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.71438668909812        7.67871703895766        5.73064813538150     
   1.45145634275820        7.70229262060178        6.29061648087673     
   5.49311158142828        3.70794151784881        6.12539845170424     
   5.96057974346925        7.98463963614237        1.92912934719963     
   1.64382315905959        3.44398725164462        6.01261230134689     
   1.80000997568383        7.59925986434028        2.20768059120103     
   5.73017799808992        3.78410687471258        2.16054942067615     
   1.92680154085252        3.40947898346231        2.12528684356535     
   7.60250054432979        1.79265295442453       8.107230537305811E-002
   3.60424992200468        1.61134862360787        7.82242428328694     
   7.67338713679928        5.71948133086569       0.176282957744058     
   3.68704337423554        5.75273014022126       0.122140381161577     
   7.74650602710490        1.70027872681218        3.99581091068680     
   3.69534240892162        1.71162299056723        3.95103820404106     
   7.90219021680524        5.70775953343343        4.06794240629338     
   3.73522667857342        5.68392402943673        4.02955810602727     
  0.193269013594260        1.46110002682488        6.08422820236302     
  0.139303252406703        8.04673020430008       0.400111574539745     
   5.71071279580602        1.17479173649165        7.53571619683872     
   3.27513865305251        1.55851090388570        5.87822036010627     
   3.32423687318857        7.65384669376428       0.278287155478627     
   1.71210076479074        2.17623001484809       0.340799838550106     
   7.57429515129289        6.08040528458293        5.95412515055755     
   7.11519531009817        3.69964627407307        7.73903681584633     
   5.99827039901631        6.28739217568516       0.406518405742005     
   4.09277363029407        5.80367155320868        6.05953697309911     
   4.05863687476293        3.80755783458431        7.82278982823034     
   1.57442150941641        5.40041903776828        7.53566437866689     
   7.25067023002666        1.84879854341304        1.84908480821671     
   7.59143401100767        7.87969484570570        3.80652543386111     
   5.71420177289147        1.99718479299853        4.29775560401625     
   4.06801608199135        1.86656495680749        1.93819818892977     
   3.90192706233074        7.81831484786416        3.96680172688000     
   1.74189142072570        1.35287697486505        3.60482068063761     
  0.310169034810305        5.39645588883930        2.08806470959536     
  5.435289619055361E-002   3.51006692125427        4.10239136383861     
   5.79926018007763        5.50445223879176        3.92044585594338     
   3.42418684827047        5.47704097830512        1.93992725952580     
   3.48873899794406        3.52835456399089        4.18086491091245     
   1.75534460622749        5.94410181174140        4.23482231325259     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.269044615037     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.612330544438154      -0.290429001982635       0.346180785606559     
   1.93565009417687       -1.66208205330271      -0.791712340326250     
  0.590548696346610       0.281115791729637       -1.69174999567725     
  -1.30209992176065       1.903650040011372E-002  0.307792135056772     
 -2.523627492456387E-002   1.06042296102991       0.137914761042342     
  0.473124421824300      -0.874412878172333       0.237776701070340     
 -1.832515203769429E-002  9.351834252764127E-002 -0.211651183477017     
 -0.624052278721132        2.21100643371904       0.549939923660513     
  0.247911500363031       0.851952433692770       -1.16311589322555     
   1.02814479962899      -0.440329992027953       0.659334573997760     
   2.90060056148125      -0.453137785430215      -0.744946256717658     
  5.102444720968539E-002 -9.293384753569266E-002  -1.11603025582377     
 -0.332298597445244       0.381265801508447       8.253220871994649E-003
  0.706325622468494       -2.45887979402086       0.366603821610037     
  -1.38734333034527      -5.229972605939483E-002 -0.289153405593111     
 -8.476781903658489E-003  0.496134952619104       0.227445169790142     
 -0.799941714881770       0.500599912081414      -0.731792813357425     
  0.483899285047634       -1.62730323796755       0.196987146390644     
 -0.250636837203276       0.299436482449245      -0.284688770710011     
  0.104359355383377      -4.581786420410854E-002   1.19677394103457     
 -0.268634950392569       0.378374288159377      -1.665050399382622E-002
 -0.441919166890159      -0.676573274314109       -1.06855234583782     
 -0.754842970204842       0.374181109156782       0.847103922020741     
  0.449294611180575      -0.715922828994050       0.567553019132519     
  -1.71191526568955      -0.161827394111757       0.303168655244213     
  0.203944615476368       0.305554756508234       0.172126529353066     
 -0.356714314747524      -0.341301175876561       0.660012490902835     
 -0.396074485946407      -0.340806199975858       3.309962599290389E-002
 -0.250148949266388        1.16033222629907        1.85162866094478     
 -0.491979148302871       0.945031274251406       0.198484563375264     
  0.452870414663889      -0.476737506999296      -0.127166761355753     
 -2.335529454682321E-002  8.108180449959455E-002  1.931946984735267E-002
  0.857715347967376       0.328286913852056      -0.494091239445749     
 -0.546644774638116       0.413645997088333      -0.303124249281727     
 -0.945504686507628       0.266335798494901      -0.705080584639296     
  0.195285115580657       -1.04140305064478       2.397445167815461E-002
  9.951781851923541E-004 -0.196094700658278      -0.636587563171878     
  0.250986340390734      -0.143435565702537        1.43573737304778     
 -0.265205500310493        1.40590278115964      -0.322737105292740     
  0.909449073644038       0.210597209544364       0.380883487148944     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.82966245250286       -19.4932778661156        5.44746172793638     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.4265244688228       -5.51109450550206        1.02499710733085     
**************************************************
     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
--------------------------------------------------
  4.025217837732974E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76126442191619      -2.562849707172875E-002 -0.194434485048418     
  3.586893654861140E-002   8.24609075014144       9.281152661186026E-002
 -2.787063642719410E-002 -3.046291793536730E-002   8.01445584636781     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.49758418474301        7.71327308214405        5.63637526404956     
   1.64373196662137        7.82163869998728        6.01190739886996     
   5.39627358880485        3.73991655272882        5.80499347500188     
   5.63737267406778        7.90015536925922        1.70193844987449     
   1.70567348203544        3.62492937398908        6.30603624423905     
   1.85499499938393        7.55371943495742        2.20107849261407     
   5.51729235626890        3.80692249973549        1.83584528491762     
   1.72264544667089        3.58068208827156        2.09375418216458     
   7.56109422963345        1.60341331241002      -7.714265763688535E-002
   3.63265630507455        1.45518773873682        7.92738067900978     
   7.54236642144025        5.74355112378146        7.86165292115964     
   3.69056753194927        5.65974892805055        7.98378551217135     
   7.51555352729334        1.67808540318483        3.80429221577603     
   3.68258277193232        1.55548378726657        3.94083204638411     
   7.64693248732342        5.78897536689050        3.96449559690111     
   3.77863986942116        5.65708405941935        3.96282510280612     
  8.313911616000034E-003   1.24410747171766        5.99408945182090     
   7.76423919633393        7.76524568106473       0.278335541167574     
   5.68881834501343        1.19953021800242        7.61480328284481     
   3.42114907762529        1.40500750694737        5.79647458898366     
   3.42688347227237        7.69021106004306       1.521994120254889E-002
   1.62039469752643        1.92428477611054       0.178017201564193     
   7.38538870248233        6.00032182690062        5.87827685706791     
   7.29627878265762        3.81608277506940        7.50207953512597     
   5.54396412721977        5.82094186546004       0.420312145444132     
   4.00090230382827        5.98867269236278        5.99222802501577     
   3.83838758337709        3.66735466702806        7.68649703396243     
   1.78101700321256        5.45903100583875        7.83571782245809     
   7.40415134956042        2.01812235506376        1.72798026581088     
   7.13336659218753        7.79096329826019        3.62517845335498     
   5.62800262723851        1.98719330083191        4.16955266432237     
   4.19766358573858        1.78246360054821        1.95585089599346     
   4.02352310708901        7.64064905661154        3.62097876530512     
   1.87081550392894        1.40169251066407        3.40439915765278     
  2.935854964725558E-002   5.56055086120954        2.17790944566723     
  0.255226889146700        3.77996876570230        4.14011449749872     
   5.61717188180349        5.31038217293196        3.88632957350130     
   3.27292842548679        5.55060669557722        2.12433276226722     
   3.37190274340047        3.78873290431870        4.20960971411331     
   1.70389343063467        6.50445376215748        4.10815046354989     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.875015984777     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.09163303289898        1.16636272531651       0.294076299939532     
  0.354269609708982       5.489869677656590E-002   1.25319075874358     
   1.07948175759216      -0.498860471113354       0.396573203164475     
  0.581851869292495       0.174135714664971       0.319459768752808     
 -0.662504482274433      -0.454444647129885      -0.714812718031296     
 -0.719793530144882       0.975129765533057       -2.04022797057390     
   1.09677617653276      -0.549389584750011       0.197110302854519     
 -0.645011753673701       5.559510030643870E-002  0.622224813948895     
 -0.795673728399979      -0.670870873274966       -2.05763107651845     
  0.317002274850019       0.404685389122512      -7.788077109296487E-003
 -0.125461464515163       9.240810991035398E-003   1.01210501871424     
  -1.00536473908273       0.772520309569995       0.179276430101376     
  0.593382947982383      -0.308321564963993      -0.111549513120108     
  0.764958076311126       0.729727949307540       -1.68568033334777     
  -1.17671254481813      -0.960728642902886       -1.77857263076554     
  -1.78835380320575        1.11326736905133       0.195712150562834     
  0.368665294078050       0.605787536645121      -0.362906986478377     
  0.247730126526883      -0.943573980771860      -0.324254113830911     
 -0.406335529066923       6.360286083325015E-002  1.210238192772485E-002
 -0.400610189547414      -0.271830158283468       0.553350948935080     
  9.894073918542302E-002 -0.215309302443052       0.644239970384608     
   1.19710650850208       0.564294608766950      -0.162031869357158     
 -3.839346002525082E-002  0.566521940871749      -0.249406736968044     
 -7.391898620512569E-002 -7.783702257747319E-002  7.707258657318783E-002
  0.332040918057211       0.175746466715842      -0.202863320189596     
 -0.153613342362683      -0.574522218255395       -1.86460457899739     
  0.152796328358790       0.258347048538055       0.201567197509985     
 -0.105624088651813      -0.225476355953925      -0.375815231233183     
 -0.926956507061415       0.392470989473482        1.70772027873732     
 -9.955305335794756E-002 -0.418338826912029       0.268304823513253     
 -0.582971405393316       2.955953738314967E-002  0.360596913312889     
 -0.714222586534488       0.195514047113900      -0.108728339602962     
  0.592149394810956       4.841545223224037E-002  0.610872309489870     
 -0.895684124522375      -0.178860572225223       0.677134299442818     
  0.174615071706643      -0.311582097058725      -0.218586809199137     
  0.297898220038670       0.533898550248997       0.950099947805528     
  0.729901141040519      -0.191278047963237      -0.447511661553324     
  0.712182257142569      -0.938063917632405       8.075840842437824E-002
 -8.378128136405814E-002  0.233303283838360       0.165984300796650     
  0.604200834860308       -1.34581891881603        1.96306058475349     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.72022948245853       -53.8149931617742       -25.2925095049275     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.43840220716304       -13.7813729425562        12.5905322983102     
**************************************************
     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
--------------------------------------------------
  4.078847981339662E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00699921524505       0.125865162422791       8.527175199349649E-002
  3.487570741822031E-002   7.80032375049081      -0.185482257366892     
 -2.826348303678477E-002 -3.089230368107592E-002   8.12742247374593     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78431651057841        7.39798810436574        5.87854673829639     
   1.59428221783861        7.20503055502925        5.98042710870910     
   5.78047918525538        3.78869985062362        5.76090059951360     
   5.81433002269329        7.65269876412544        1.66001415323763     
   1.75239880619528        3.20941394973804        6.06591579684218     
   1.71261246762792        7.28587759713331        1.87734660392500     
   5.79510614552404        3.78621294074100        1.59665645110732     
   2.03240274814770        3.41438587483094        1.93598413298529     
   7.75081515258135        1.56235909162011        8.16243348493751     
   3.95501493310228        1.43573410335336        8.01943727303951     
   7.85360217259688        5.38398346444293        7.97205576855054     
   3.74671427658607        5.55914202307711        7.86937443474417     
   7.84446035369744        1.60093870506409        3.90542761030740     
   3.86280743012570        1.46130299123864        4.04460957305035     
   7.82933320425104        5.73160649257334        3.96972865606707     
   3.77458480595222        5.51297319728509        3.85561260541004     
   7.79810156600393        1.03698776077329        5.83656197198963     
  0.261967829124500        7.26825888874646        7.93904449613745     
   5.85392226392509       0.991070339927818        7.95940288818952     
   3.38950393664469        1.16375164514631        5.82764247260016     
   3.64672279627796        7.39091511700139       0.142586409009836     
   1.95800913823858        1.94363878481797       7.568188006751941E-002
   7.63448572675406        5.79512820334331        5.92736681377322     
   7.54344533936288        3.44149169123088        7.63145619082252     
   6.07630476952143        5.67503879398220      -2.644310936320714E-002
   4.01655987589686        5.75963269194389        5.98096998110652     
   4.26286193971114        3.42459110970870        7.63427970334872     
   1.72864549461461        5.16184847166477        7.61237584034290     
   7.65187561960675        2.00006140443660        2.00817181921090     
   7.67806158512658        7.55741957339443        3.23559140247347     
   5.70890754520219        1.67018178156228        4.54729080882543     
   4.22305016798731        1.89950834912737        2.17167038027514     
   3.95786497890501        7.35635834279220        3.51088711414384     
   1.95077492798434        1.40244338818460        3.34208126461572     
  0.204042578721131        5.17627736506046        1.58036463493138     
  0.176658264183547        3.27533474821584        4.36986221057847     
   5.72322849239912        5.18637569822212        3.64308619101551     
   3.73467048459999        5.21286217126406        1.66762622572275     
   3.82656939310915        3.42747379549889        4.44194314379455     
   1.73031374529457        5.59832844281130        3.83507711210487     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.537691491503     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.141712771193115        1.15775238218492      -0.778894147498129     
   1.00226601982562       0.134454536954859      -8.077106913983841E-002
  0.442994838578223       -1.02571477366409      -0.185798359231440     
 -0.280703557151023      -0.686729474202894        1.25032837389292     
  0.656480043362651       9.301587828170260E-003 -0.205326691862016     
  0.979406178288601      -0.265593625560770      -0.591996701972666     
  0.397540323896674      -0.386195476325526       0.519632389955464     
 -0.763781895318575      -0.373581153779354       0.387886728858474     
   1.18134657321453       0.132432211011914      -0.773613660519491     
  -1.72913575302521        1.33586639502309      -0.329641858994787     
   1.22012578174883       0.656794837638868      -0.799624790619041     
  0.437349238955163       -2.03045729238222       0.268926399974037     
 -0.435466817132217       0.565568052176034        1.04905529805097     
 -6.832829025705213E-002   1.32384956409784      -0.538821881146316     
 -0.842742183582166       -2.21006598139760       -1.33016103842344     
 -0.174736676471877       -1.45348407468352       7.449903614981873E-002
   1.48010650037405       0.121412350510828       0.404262106902797     
 -0.356429212779728      -0.389090197573713       0.980616188485818     
  -1.22298170932336       0.372622199458554      -3.157780180819780E-002
 -0.502873412793698      -0.452845008581147        1.02619197499847     
 -0.154084064056666        1.00551487056748      -0.121142521737549     
  0.494082804665228      -0.417181129735979      -0.222878123989405     
 -0.353059046944329      -0.174304231289195       0.340610564294975     
 -9.876980945902686E-002   1.45880878319108       3.201020436007013E-002
 -0.995364190369033       0.584851811154975       0.443105984978885     
 -8.391486701311007E-002  0.203990051073918       0.367414066302659     
 -8.371843942646628E-002  5.335863110597629E-002  0.519554072682317     
  0.138343062797594      -0.702431671579303      -0.730779118494349     
 -0.699880823129782       0.208332753598999      -6.303096077446244E-002
 -0.502858172069111      -7.865698366524559E-002 -5.617418459071308E-002
 -0.720145828123551      -0.795599508691035      -0.348991573293564     
  0.821533280038624       4.522800994960153E-002 -0.989503268117353     
  0.670651540012826        1.04685776037737      -0.506980398556430     
  0.472155069987148       0.139763032248678       0.803568292383260     
 -0.615024352831683      -0.602000510495634       0.796096613474617     
 -0.567157921075456       0.433480890315953      -0.357387003965295     
   1.21134589046968       0.526917604103829       0.157215982927902     
 -0.340378433371848      -0.369265082509150      -0.248156733902379     
  -1.69745423780206       0.394059062242745      -0.579729964490483     
   1.50825810702365       0.518945124090287       0.471924605800080     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.120731143677283        8.70299673253487       -5.37598191424923     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.4976300035346        7.28212670069931       -8.94845409952128     
**************************************************
     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
--------------------------------------------------
  4.078847981339662E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01404315209700       0.116070612790819       9.018408513010476E-002
  3.491787258020604E-002   7.79852867311190      -0.199942037446811     
 -2.824010849082539E-002 -3.086675504040635E-002   8.12070090974426     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.79520455243714        7.38450982696398        5.85621611781134     
   1.59642975828779        7.21332564997471        5.96354376967439     
   5.79544647282273        3.77055597751074        5.74030591128659     
   5.83962970995134        7.63053022973418        1.63113692897683     
   1.74572969929099        3.20118237421055        6.07025109849724     
   1.71722132097384        7.28717027164529        1.86523854129115     
   5.80998569367780        3.78340905957507        1.59245416145535     
   2.04014941667484        3.40322869052017        1.90065204034434     
   7.79864583759097        1.57134717344347       5.227056927587425E-002
   3.95892477467292        1.44719620543110        8.01050813094911     
   7.84634738988010        5.38012930920336        7.96627386219805     
   3.73371098439363        5.56558609992125        7.86565421804261     
   7.87045641084460        1.58765232785469        3.90170123238737     
   3.83364800187757        1.45296441111328        4.03783197459166     
   7.82511054146970        5.70821733831230        3.95733553165782     
   3.77408043632230        5.50364545144515        3.85813244631333     
   7.81224661801491        1.02707279093370        5.82608807142362     
  0.258920340241197        7.28643453932113      -0.163964600669150     
   5.83632086729933       0.971254189897540        7.93280816931722     
   3.37651300901560        1.16105944378885        5.82233890329495     
   3.65655038487313        7.38698458662932       0.119123182551485     
   2.00236778121879        1.89454906427214       6.580589365741864E-002
   7.63892366917564        5.80528911499548        5.90907407096374     
   7.58584019288343        3.48547996565586        7.62588917262966     
   6.08150343209123        5.66594781680649      -4.944862436074652E-002
   3.98008436683176        5.74840489267872        5.95037329738529     
   4.26076513862007        3.42401611375244        7.64674253820619     
   1.71985097282774        5.14762375160446        7.59396704838290     
   7.64041668117887        1.99179139303092        2.07233716742593     
   7.67434157360329        7.56977241431041        3.21886255203708     
   5.70669145035128        1.66222151352125        4.55258639390409     
   4.26581293073662        1.86487310384302        2.15317520965616     
   3.94766403894263        7.34038553231414        3.49984735361139     
   1.94258174697045        1.41444010507013        3.34288168000981     
  0.256781669744324        5.16695552557502        1.53342525178520     
  0.128289075103980        3.25364949603670        4.33337946843094     
   5.71341169807764        5.19083140651158        3.67045949198815     
   3.68379271272537        5.18593150559650        1.66921061536913     
   3.85289457896145        3.42518997663049        4.45606541585369     
   1.67229527499418        5.60632053890875        3.84556630379966     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.455559805574     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.904300912905446E-003   1.11541914990152      -0.935026750760368     
  0.878649102132391      -6.306102739935177E-002  6.395802740816685E-002
  0.439460802277240       -1.01912138437458      -6.027207927453419E-002
 -0.356902724387174      -0.400930392971655        1.31895101590532     
  0.529264664497246       0.141254997016787      -0.440791587755018     
  0.922846478892919      -0.437776483621994      -0.584658455969355     
  0.289763027922070      -0.549358076584633       0.597028591311468     
 -0.814764961659127      -0.269632451823484       0.419092332737261     
  0.753280208032476       0.536466352213124      -0.593626467078962     
  -1.57692425572641       0.998216301050575      -0.262195973735031     
   1.79627739972597       0.761688633253447       -1.17919242561082     
  0.409500370062694       -2.24902132924179      -0.132641335791182     
 -0.773958603230185       0.481978037038104        1.44454414774422     
  0.654651750827068        1.27473909649088      -0.484009135103213     
  -1.12074172104751       -1.90233111594941       -1.30709532822578     
 -0.462350197181161       -1.43493579154848       0.118153813643111     
   1.52433560963384       0.144696462533303       0.469733096870367     
 -0.184615531046780      -0.679927269567650       0.750989515910345     
  -1.11866038841415       0.632483471050927       7.640579599933281E-002
 -0.559078104463985      -0.385390008485520       0.990127212850554     
 -0.192422969365434        1.18625749358190      -9.485787429683843E-003
  0.418397060320436      -0.249367467699533      -0.130502037900160     
 -0.377249111149430      -0.237834324504397       0.380551622089218     
 -0.163112498877548       0.910879629714636       2.930165807627726E-002
  -1.33097912536246       0.550165284184725       0.639935706549492     
  2.785979239652196E-002  0.283554007994486       0.779311371272023     
 -3.488438946979504E-002 -9.345156045758791E-002  0.493930795741024     
  0.273693616521880      -0.630051272986839      -0.844114547438523     
 -0.706284756736894       0.408336861504414       -1.11739918055867     
 -0.404698705628733      -0.833172191864374      -8.669656390814878E-002
 -0.825970350930426      -0.895234369871091      -0.321144116609715     
  0.539459767758185       0.188363879798014      -0.832215437804949     
  0.547142287410515        1.14680531291984      -0.560419025696245     
  0.588282954178365       0.137667462783763       0.748733270038988     
 -0.905818258484074      -0.595733626850342        1.32311059669489     
 -0.247501676475902       0.919186253729025       5.840070985879926E-002
   1.56962845438799       0.513216634423636      -0.174369383919276     
 -6.004190934996884E-002 -0.209110879878015      -0.234685659143611     
  -1.96830645479778       0.306412824099171      -0.777271629561201     
   2.00949821552913       0.497819960757073       0.397144579683070     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.32004671712996        15.9621830632937       -1.79420654278260     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.0865216771079        10.3770781430892       -8.72050652284778     
**************************************************
     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
--------------------------------------------------
  4.078847981339662E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00854666957693      -0.213320843752315       0.354840990746196     
  3.406027697449313E-002   7.88254686056982       0.154400571102897     
 -2.764178481343808E-002 -3.021278055656659E-002   7.94864747616046     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.87243191835586        7.14653039159815        5.84814981508255     
   1.96904012744536        7.40597557014534        5.50393125119959     
   5.93995673689775        3.12121373673919        6.16118308664277     
   5.57562253707483        7.12113266442814        1.81286390984476     
   1.86488090983328        3.36224045345109        5.45147536007903     
   1.74042359312029        7.06873888635165        1.70275140732178     
   6.10927023485192        3.19695033397711        1.98450877195663     
   1.85745254235955        3.17604976045241        1.30798170246374     
   7.79770725763468        1.07879674500523        7.85158737669324     
   3.76646161315343        1.20708502487701        7.65584898416425     
   7.99746191342784        5.01463713005563        7.88688687347081     
   3.97020924298944        5.10300700735950        7.78917177511024     
   7.83178344796005        1.09210741801342        3.84379157477781     
   3.93270342499039        1.39566822334418        3.79355112196864     
   7.97344479924947        5.00300759515893        3.99186067279198     
   3.92218913173974        5.13164489947485        3.77224273111852     
   7.73540557168265       0.800702016539822        5.70392747296483     
   7.81660826475013        7.05362671263841        8.29814055564311     
   5.92500164579243       0.991296472074571        7.75033103286462     
   3.93409729170680        2.01121632003081        5.80732077311710     
   3.74447022709504        7.18961628526151        7.11586792810506     
   1.74711022199425        1.50943980037286        7.39975380530688     
   7.85724041142970        5.24815408566420        6.17432381655842     
   7.61514639963886        2.99984597293504        7.82525961111776     
   5.81217592540461        5.33925917100133        8.14642772434925     
   4.26170596810457        4.86295135420970        5.68647829162436     
   4.07729794861603        3.18537046748257       0.391261627019938     
   2.08361906820438        4.80466225835311        7.42230424938828     
  7.112874161974776E-003   1.56583894780599        1.65660455283117     
   7.56263491695667        6.99076144905578        3.73855962517702     
   5.96215693273744        1.50152973609476        3.89487057090082     
   3.57432520973079       0.602545942188705        1.48953398559743     
   4.20064094406357        7.40635437036373        4.14767861370647     
   1.92127310758188       0.937282956620800        3.68380647274410     
  0.270607221686811        4.95336125925304        1.47357511197227     
   7.91368440277012        3.20422737467542        4.44112464300355     
   5.72561238560820        4.98700160498913        3.44046505763525     
   3.61841572743946        5.73481410206255        1.76194287922181     
   3.75967338805410        3.14520958633629        3.27603892004944     
   1.96528820368917        5.60255993858720        3.94972751327498     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.328199890639     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.244581681075917      -0.460887443514711       8.240077730218699E-002
 -0.493891571583630       -1.19799690495090        1.60813307695470     
 -0.110450097847502       0.153717893352521       -1.37989755953579     
   1.07240439371864      -1.645436046184135E-002  0.672898197441104     
  0.724391680661729       3.431749584397444E-003  0.842595674603935     
 -0.597772405283452       0.836378484709925       0.309296224053132     
 -0.880881668284328      -0.163396331482067      -0.141513485845781     
  0.915199691341983      -0.352693965163502       0.768380454570767     
  0.597180646451771      -0.937698489217895      -0.183327636195944     
  0.367423034571902       0.214264653780768      -0.383755101075534     
 -0.251052478144686       0.811854034801417        2.44346868504100     
 -0.780425150985343       0.233585155949174      -0.737202516248724     
  0.511961989307714      -0.415622340576776       0.869078167642860     
  0.410662104481540       -1.10191324508412      -0.611782869384450     
  -1.10236388127748        2.11527771386668      -0.139425682227706     
 -0.439820405039773       0.825344424661546      -0.395359995517011     
  0.467637712424458       9.706519669395160E-002  0.891617669235417     
   1.10113275812159      -0.145783574897916       8.890994490535507E-002
 -0.719058618886006       3.676161753148784E-002  7.181688088203300E-002
 -0.702296148352701       -1.26489860832402       0.341933571638530     
  0.103509995927177       0.559018252720954       0.427420414932438     
 -0.665609035827335       0.173910247410308      -0.304298871371804     
 -0.473559859342008       0.497776185524318       -3.18666286685149     
  0.344121239928771       0.386698671009497      -0.157727200255962     
 -0.398790473370585      -0.610478799126240      -0.402656292703810     
  7.076685146530516E-002 -8.169669091087585E-002  0.156459180189050     
  0.834425154140407      -0.651901800431267      -0.296921119065578     
 -0.193040080304318       2.689873397369273E-002 -0.122651387765965     
 -0.125485916368871       0.664506596725319      -0.386534377478718     
  0.385016097515992      -0.846962113681284      -0.209214567826740     
  -1.24927469532575       0.423450292438612      -0.715839450845475     
  0.485759882828918        1.07012009934034      -0.269801774959992     
  7.401189190944500E-002 -0.626236902605372       0.433799989739605     
 -0.317216041032500        1.54822181994820      -0.680348591347793     
 -0.292699557152545      -0.128558923603434        1.35146258299785     
  0.634733614413056      -0.655895338025851      -0.632911843907596     
   1.49995551739050       0.111554899623915      -5.856541817101678E-002
 -1.106030966940057E-002 -0.765993104443459       0.481889309062439     
  -1.15846041370407       0.662492915871048      -0.288592898979037     
  0.103550185378117       -1.04648028231549      -0.116806691668562     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.85835379414741        27.4708813777571        27.0186943892407     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.5997624131768       -3.92383870862494       -21.4760496331713     
**************************************************
     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
--------------------------------------------------
  4.078847981339662E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00069362307018      -0.195002450463969       0.352458811871263     
  3.403919088289641E-002   7.88243728419818       0.160354340642589     
 -2.763925310646855E-002 -3.021001337247968E-002   7.94791946071742     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.85836379145327        7.16348271274521        5.85719585781558     
   1.96627755827381        7.39480389529497        5.49891617875124     
   5.93223872145226        3.14661347816573        6.16687219850774     
   5.55358459332454        7.13821136262354        1.80252779864666     
   1.87841184822306        3.37019561938883        5.45979173201765     
   1.72866951420049        7.06006253099852        1.70869304043240     
   6.10138726853139        3.20789350169815        1.97350146815704     
   1.85846513230613        3.19786595552753        1.30626639606428     
   7.81998784539829        1.08970298916362        7.83307359401351     
   3.75230448105791        1.22552229896475        7.65344305960621     
   7.98965652200214        5.05208959582453        7.88537308752080     
   3.97232178085295        5.08917030909935        7.76105178242368     
   7.81358585642440        1.12054770397733        3.83682990460434     
   3.93078783151281        1.41911651364095        3.78337392912992     
   7.98254510649694        5.02476428412091        3.99054718286948     
   3.93055588519262        5.15534061696370        3.76268428635755     
   7.70868515828033       0.805101120069154        5.70415985920674     
   7.83385011300516        7.01303348929322        8.29412369465090     
   5.92577561498991        1.02843095511920        7.73501379717124     
   3.95224041668085        2.00756935725752        5.79326544475371     
   3.76840452326624        7.14472582661684        7.09114610278067     
   1.70861140359463        1.50795476039612        7.39927387206567     
   7.83275683667841        5.25455003517695        6.13153980136721     
   7.62412280486395        2.99174600965146        7.83415383615243     
   5.80294332280068        5.29351876899732        8.14239070249666     
   4.25729023777009        4.89928703039069        5.71432813696609     
   4.12902770019314        3.19152593469577       0.365974387891229     
   2.13976419881166        4.80517304432343        7.39530912263938     
   7.99420965334767        1.31504589943334        2.01943809042311     
   7.52629119814561        7.03362046080597        3.75448065977950     
   5.90282182053414        1.52909025262913        3.86187683966034     
   3.55218685907797       0.533024983016823        1.52753100099730     
   4.22210083785746        7.42068732373721        4.15856181399673     
   1.93454627005396       0.926734999627979        3.63138119029104     
  0.237220084374860        4.89035377994478        1.44782544976850     
   7.90605881500654        3.17857974270066        4.41074963987165     
   5.71540772014224        5.01208605740044        3.46882935449146     
   3.62765029776849        5.74170297941274        1.76474621683060     
   3.79929868517921        3.16435747226112        3.24400713893939     
   1.95187351161279        5.58575579921289        3.98123678261036     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.187334234710     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.342387775463524      -0.584315782833992      -5.703282782571713E-002
 -0.356274940503828      -0.982702531298737        1.40271970229919     
  0.141309844444742       0.187139305395139       -1.33319987423634     
   1.22682769183539      -0.186107410582430       0.690774712650235     
  0.502683202446094       8.714108078555824E-002  0.603258481278429     
 -0.575221056993169       0.855167874502711       0.353342744182675     
 -0.825265335134509      -3.878142160186994E-002 -7.437370595830903E-002
  0.884509385397678      -0.594992849397049       0.765393217490729     
 -0.297784515677882       -1.12100270099854      -7.713743829768317E-002
  0.495356595142611      -0.285626176685682      -0.190041140549819     
 -0.479749994570754       0.459521713463524        1.39363154762239     
 -0.387100095644927       0.544951464400102      -0.469866677041075     
  0.124777568727214      -0.653333585411975        1.14861210015567     
  0.375087368986995       -1.48126004453261      -0.649482674890813     
  -1.44905028745761        1.61812821709872      -5.583052458824736E-002
 -0.639827116653797       0.736411524720525      -0.107526298337931     
  0.675894828338113       0.201348464021417       0.705954388598461     
   1.05046101481985       0.300622850026836       1.123804233318257E-002
 -0.492805900292517      -0.210740274648188       0.228975180280661     
  -1.06147344786320       -1.24147985662548       0.494573613239854     
 -0.166805915849875        1.05037223856220       0.721309546095675     
  0.141970720768891       0.172315651917365      -0.308010916346026     
 -0.323558721032508       0.321190608309114       -2.10266451672722     
  0.488054702041882       0.759524117048634      -0.321490083999283     
 -0.166622407798517      -0.358211152676027      -0.286418177255343     
  0.117175586282222      -0.402948346439494      -0.179922224714654     
  0.294270258730092      -0.761052282194853      -0.172238919459005     
  -1.02618007289256      -0.154325491558432       3.831536523784553E-002
  3.796339376095378E-002  0.889091962476944      -0.751460279679072     
  0.528642171875910      -0.414837145215673      -0.297627474068710     
 -0.398081841462866       0.348933777579523      -0.625795170259104     
  0.593392467748323        1.80197720552543       -1.07891135009328     
 -0.223200505317552      -0.584860425459431       0.361830658518637     
 -0.501099085943857        1.45741304927973      -0.199417410258397     
 -1.074750248604250E-003  0.226755064915117        1.58841214734953     
  0.774255786457709      -0.742412956360280      -0.609297115717415     
   1.74022674923735       7.050898342467864E-002 -0.232157400887504     
 -0.211693648234052       -1.00033298371589       0.301601710882759     
  -1.41743025916241       0.664101618468146      -0.270740549731010     
  0.474954474029574      -0.950563232029661      -0.343330056630774     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.79263969607850        22.7828914321567        23.4026480382441     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.1291344265970       -3.13481485904426       -21.3592802725705     
**************************************************
     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
--------------------------------------------------
  4.078847981339662E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99497849925768      -0.175093699192806       0.349725389819277     
  3.403219287164850E-002   7.88221908357354       0.162099679439075     
 -2.763897513716837E-002 -3.020970954892097E-002   7.94783952811037     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.84499259355578        7.17896401856418        5.86203706730954     
   1.96385010907393        7.38143789922451        5.49223793739697     
   5.92590731474272        3.17364415539704        6.16931621691564     
   5.53607499858112        7.15555027427839        1.78941855422875     
   1.89358298559040        3.37912367490172        5.46701354748620     
   1.71625014108710        7.05354137072736        1.71134359764166     
   6.09176674498879        3.22029718040136        1.96111651820554     
   1.86073184894045        3.22051764201080        1.30496190267939     
   7.84233774042984        1.09723402648639        7.81289162538972     
   3.74092377433528        1.24271374188443        7.64935694318870     
   7.98229203746334        5.09060175551077        7.88613076348237     
   3.97391081607237        5.07756956202780        7.72838468035818     
   7.79765206066939        1.15019549817906        3.83436995823005     
   3.93017979447674        1.43917716180064        3.77124205133337     
   7.98737123997951        5.05612221754340        3.98628230418128     
   3.93764808422680        5.18084871457485        3.75032459353502     
   7.69295077764983       0.815235412105950        5.71563970250592     
   7.86989237326281        6.98263009830198        8.28610771033229     
   5.91407222396412        1.06504563123202        7.72380462999364     
   3.95616526374226        1.98825864224480        5.78046170846830     
   3.79396698429390        7.10935199641074        7.07083973781785     
   1.68002543903874        1.50654913645713        7.39256746153448     
   7.80693214848133        5.26770985218125        6.06242777871838     
   7.64134549340912        3.00116905614007        7.83946827275890     
   5.79818966925553        5.24064278978490        8.12889660380196     
   4.25282909569026        4.93794346013938        5.74074624834676     
   4.18708384180445        3.18349992095650       0.335177598263194     
   2.17647850623908        4.80322893158435        7.36533428068738     
   7.97368282748242        1.29590346489937        2.01650725992993     
   7.49896941315618        7.06579095940937        3.76272033122643     
   5.83840827848049        1.56042953839968        3.81964450234860     
   3.53776699169333       0.490542797015805        1.55015332044211     
   4.24069252047802        7.42639996848621        4.16774216760919     
   1.93746864742163       0.936759515412256        3.57433259552313     
  0.205084380859140        4.82917460193253        1.44703463813669     
   7.91073794366577        3.14207880185415        4.36839258167691     
   5.72915508252574        5.03850062136654        3.48876958522652     
   3.63664980700483        5.73311934631558        1.76548133961701     
   3.81998560990042        3.19493581208759        3.20433499489030     
   1.95265873760375        5.55500327271131        4.00603165998213     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.037081279210     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.560475735307600      -0.640125806956041      -0.229938883160995     
 -0.253468438807972      -0.686744386947436        1.03610106630273     
  0.401646287450157       0.109971559723748       -1.26155680030028     
   1.33257511109141      -0.302946872450094       0.739010069200620     
  0.196598814547732       5.970989707605064E-002  0.259034219703746     
 -0.467497442326617       0.946475710635655       0.467362100344121     
 -0.681374072509496      -1.405985411548286E-002 -1.858952941665227E-002
  0.790934670111688      -0.867344717696659       0.857248979141399     
  -1.27742100057202      -0.946018988740966       5.240957545180446E-002
  0.609676501119194      -0.555140248892845      -0.141241451242236     
 -0.714393314179019      -0.127989421497467       0.239836579024996     
 -4.151113750008612E-003  0.787864019283921      -0.117883366065391     
 -2.394204054681069E-003 -0.800891003684980        1.12168434467482     
  0.119222545903735       -1.51800098129267      -0.738915531285604     
  -1.72985427506386       0.937706138067333      -2.910160634298375E-002
 -0.503465315018922       0.561932552508389       4.886380546118981E-002
  0.755745676677330       0.218449813158237       0.474099721522861     
  0.900157892907140       0.698352282200046      -1.584877861204822E-002
 -0.159264857876793      -0.481670830625934       0.334084182261104     
  -1.19585145577153       -1.09732475354205       0.495809135792453     
 -0.483307283399061        1.30095697681734       0.984852683953604     
   1.03308533428049       0.128680778473954      -0.280065004613121     
 -0.172284638639835       0.194994168569874      -0.659552231191065     
  0.523566626155144       0.865261391429611      -0.533335676944134     
  1.736628741925790E-003 -1.640252434510638E-002 -0.205398687148524     
  0.222983413533881      -0.760800155008777      -0.426733158559804     
 -0.260349104752714      -0.594910413280794      -0.186428173201927     
  -1.57741467056428      -0.239575097355499       0.232445532728129     
  0.114413034317842       0.961507803601592      -0.927906578665359     
  0.648483989145217      -6.700968949731974E-002 -0.366695094529481     
  0.284098938054008       0.263400781966988      -0.462625590522010     
  0.621251087514499        2.11881647443601       -1.46381729281091     
 -0.520406169231194      -0.498625789264095       0.213690703181670     
 -0.461378802289210        1.16095207511849       0.386826599306723     
  0.253508700424991       0.700167269521041        1.49805074939231     
  0.808493690150492      -0.458176767809935      -0.501992577324715     
   1.50442550129301       4.078249537228376E-002 -0.267692616179729     
 -0.362052430652669       -1.06068027639820      -2.623127617113212E-002
  -1.56927648096699       0.416441367152789      -0.116434872145899     
  0.734491530627040      -0.716722156435410      -0.465405134015938     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.82035261666354        18.3467166117621        16.3909257509842     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.2572463835529      -0.773155082066469       -22.1399417648822     
**************************************************
     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
--------------------------------------------------
  4.299537330260685E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99059382171530      -0.154914600910856       0.345992435106330     
  3.402643213141094E-002   7.88268181997448       0.164351019264794     
 -2.764334491201409E-002 -3.021448576180334E-002   7.94909609674731     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83371760138583        7.19350307843307        5.86656987510621     
   1.96271484857470        7.36672993769933        5.48854026343876     
   5.92003206857391        3.20158788711255        6.17189743506125     
   5.52211288729602        7.17351967060099        1.77767291692686     
   1.90905390043011        3.38917195391464        5.47622859877389     
   1.70426337300459        7.05033519616841        1.71682086598843     
   6.08111973575280        3.23203121222661        1.95005318745466     
   1.86383569898723        3.24176696182922        1.30616001115356     
   7.85958725319685        1.10157224273594        7.79193555710627     
   3.73327281417518        1.25983924414727        7.64598772944712     
   7.97283690521869        5.12899269311061        7.88999178674614     
   3.97526707347148        5.07099540870107        7.69689276961889     
   7.78388359866668        1.17843204708707        3.83522602477683     
   3.93166843873858        1.45343150045308        3.75372373595964     
   7.98627500653429        5.09251037015149        3.98281606098744     
   3.94359577778065        5.20909329490498        3.73769183260120     
   7.68945855461130       0.829654962624246        5.73533614965538     
   7.92192554165869        6.96588260973060        8.27780875705711     
   5.89185643342470        1.09280232628542        7.71693318916010     
   3.94302821013646        1.95544314871986        5.77217233996362     
   3.81677228805342        7.08744546800116        7.06816897973814     
   1.67229361674554        1.50339796350718        7.38354111444085     
   7.77635078802994        5.28625347009475        5.98569827407943     
   7.66726325988625        3.02759623538809        7.83688771647855     
   5.79612153426303        5.19011351957578        8.11229783133226     
   4.24894322254226        4.97075286012984        5.76085475908560     
   4.24222558653379        3.16841753378583       0.301498384502038     
   2.18657964929428        4.79631917734980        7.33897785518665     
   7.95552255691538        1.29291949042985        1.99952662730354     
   7.48219479238659        7.08946516433032        3.76216918767325     
   5.77788678133858        1.59064195816790        3.77262188118318     
   3.53151785829074       0.479736846335662        1.55106388475565     
   4.25453714057471        7.43011586894432        4.18399281737489     
   1.93500881701992       0.966178194200332        3.52178657144293     
  0.173804083996733        4.77909871576728        1.46890569042270     
   7.92790936794428        3.10251754827028        4.31872947420115     
   5.76224333824258        5.06670449048611        3.50149301155445     
   3.64265794248815        5.70924549828576        1.77011731643626     
   3.81587068372951        3.23212477377976        3.16345822616763     
   1.96557716060091        5.51552324774750        4.02279753687371     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.934345284957     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.735016352279516      -0.643405273958634      -0.342196765739001     
 -0.110781127913762      -0.356207980291889       0.715574681981904     
  0.538147321605411      -5.930248928734614E-002  -1.18805629000211     
   1.33184191632559      -0.389719079842601       0.760493169942832     
 -5.152078807555873E-002 -0.133517871141856      -0.102093736640561     
 -0.240804731472288        1.08098073788745       0.573789808983463     
 -0.532708990618278       1.126772956864213E-002  2.704402822750698E-003
  0.714824055728004       -1.11794130560920       0.973989413132527     
  -1.87247116646043      -0.537999452013023       0.241142483174734     
  0.635181306489508      -0.753757607874268      -0.166460857497886     
 -0.845939575001609      -0.951253947949806      -0.492813870332295     
  0.118080618718267       0.902325170472332       0.282957488225716     
  9.005008812610486E-002 -0.932807837173401       0.783598872984961     
 -0.484076042097183       -1.26884948779168      -0.799778510734445     
  -1.88334926271422       0.278902782268927      -0.133971992817672     
 -9.836382887187699E-002  0.265934371009666       0.147753869566452     
  0.732210839948573       0.164226052797423       0.258326960815729     
  0.675267051899288        1.16538064129139      -2.647940857992667E-002
  0.347165208242647      -0.706794518825495       0.366991780375976     
  -1.06586743209805      -0.824606622459878       0.388237719500426     
 -0.754579004605584        1.33942941873965        1.12697862807161     
   1.41590138076478       6.690001681877024E-002 -0.244304101884013     
 -5.208351202872597E-002  0.144309149452105       0.445857706278837     
  0.445771969600224       0.713717902590200      -0.728097679080365     
  0.140723469737475       0.362903907693866      -0.181862693385986     
  0.326193453848689       -1.06115782210365      -0.717475459618615     
 -0.731231655828896      -0.246268913629683      -0.246807930238262     
  -1.66209935142589      -0.168522671779521       0.455651392438432     
  0.106786763448783       0.897288528631563      -0.923031283114915     
  0.754279354981361       0.220132376615732      -0.389688590325170     
  0.968520909128805       0.175965056217110      -0.259145148469542     
  0.595011051629735        2.04964114432576       -1.50731614442149     
 -0.778665892604690      -0.454631089478349      -1.401684007784049E-002
 -0.333571142714042       0.726883172995582       0.892982407340905     
  0.462848744943853        1.18732152327224        1.28927210685245     
  0.726237731993848       6.731110229268292E-002 -0.293334577870318     
  0.902635121047784      -1.297967181370821E-002 -0.243375272635400     
 -0.458449773992351      -0.844156318616428      -0.339868458153262     
  -1.54457791877838       3.472629726904802E-002  0.116388667132140     
  0.758756793551456      -0.381741336682010      -0.486857446165006     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.0846627388935        16.7615563328821        9.98977485902858     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.5653349821352        1.40676946100493       -23.2902346188822     
**************************************************
     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
--------------------------------------------------
  4.299537330260685E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98747230681515      -0.135995630766088       0.339578656650687     
  3.401998075678745E-002   7.88439620129823       0.168389140739799     
 -2.765139083527748E-002 -3.022328004609866E-002   7.95140977540835     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.82457750951390        7.20796561458398        5.86986744877802     
   1.96209383246027        7.35207574870775        5.48656052616851     
   5.91657177294786        3.22905630193137        6.17106869105790     
   5.51322356630323        7.19010826236001        1.76753018984798     
   1.92349130737636        3.39723027519774        5.48570504367436     
   1.69302304821308        7.05025335253895        1.72545969953335     
   6.07077622826761        3.24497249229634        1.93893281800729     
   1.86793197424761        3.26088065822650        1.30999900767659     
   7.86893161935640        1.10194869543284        7.76925707221062     
   3.73241185075379        1.27323597123581        7.64289742137612     
   7.95920647221839        5.16240228397539        7.89253177133333     
   3.97650293864523        5.07086060868133        7.66568937971208     
   7.77098693596257        1.20152311865983        3.83597626430460     
   3.93101682725209        1.46240814877911        3.73119436087831     
   7.97788050581512        5.12999132932399        3.97747032504393     
   3.94807489729390        5.23640041133948        3.72470049013011     
   7.70113098033574       0.845865054607300        5.75455005332404     
   7.98205236436056        6.96759954183141        8.26825069117551     
   5.87266328588959        1.10646174815568        7.71416569051577     
   3.91375974436619        1.91494755408195        5.76914466789271     
   3.83450009313871        7.08260686483686        7.08340620160644     
   1.68792841444985        1.50013568538383        7.37150127335781     
   7.74909887891363        5.30701026412048        5.91314618983950     
   7.69923120726126        3.06494185766270        7.81924893243814     
   5.80285924047641        5.14741454026297        8.09373929178735     
   4.25059123484375        4.99231058266571        5.77003635169376     
   4.28341996823758        3.15401061978148       0.265033537527082     
   2.17030403343601        4.78159506577411        7.32020911109434     
   7.94011804001304        1.30570982712598        1.97046496501122     
   7.47890015589401        7.11295530025037        3.75533259021738     
   5.72750792381928        1.61952734349413        3.71984186835239     
   3.53494527579811       0.496060456184430        1.52639618660524     
   4.25848525195238        7.42736006503325        4.20566143669259     
   1.93303125096408        1.00625177275681        3.48386426622513     
  0.150038738680925        4.74794271106022        1.51329954497599     
   7.95739261781681        3.06737460048857        4.26236655800110     
   5.80578742756031        5.09327446852527        3.51115797864588     
   3.64515352494248        5.67435250377178        1.77040270430244     
   3.78777335880241        3.27374254299481        3.12403774025080     
   1.98815604435604        5.47175511907870        4.03333641475887     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.946114555707     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.820023625684269      -0.606493684984886      -0.381898620935876     
  4.380546967092634E-002 -3.080278302114811E-002  0.561532512906046     
  0.561471552906025      -0.285112907324560       -1.10350995381499     
   1.23789368884479      -0.422926190984043       0.746313039244042     
 -0.241016736691551      -0.465638260048142      -0.416101312888378     
  5.350029852372685E-002   1.25587631368771       0.617033607894970     
 -0.399777522754376       3.571893231950701E-002 -3.063859685952659E-002
  0.637937828135752       -1.33262854888332        1.06172843540918     
  -1.76537016634432      -7.896848567681063E-003  0.503699411748716     
  0.539615080212757      -0.900175797447704      -0.272215367048461     
 -0.824816178530026       -1.68800403310234      -0.744553060512455     
 -5.773322541974374E-002  0.882096878483508       0.712025987048735     
  0.301893328190968       -1.02686393734141       0.267885970925946     
  -1.31683149979719      -0.928804904499220      -0.811477224851910     
  -1.83947572476115      -0.253326346294394      -0.335631871235523     
  0.361676703023813      -6.937368333578221E-002  0.242205359428681     
  0.591072652341326       5.807939316573535E-002  5.330654976809499E-002
  0.449461246496324        1.49609682494258      -4.321687829789464E-002
  0.808282879014859      -0.849720901596653       0.317103866260546     
 -0.698445244660240      -0.490640420695214       0.252045926667446     
 -0.884853799513957        1.21542656278632        1.10967876039484     
   1.10787671800573      -2.777230748355552E-002 -0.179486328610742     
  1.057324203993039E-003  0.147592718465981        1.07147303331355     
  0.266007529398891       0.467482324855575      -0.822426008277864     
  0.123135847871197       0.718735559805540      -0.220584962688015     
  0.372861303056799       -1.20255601159162      -0.949062086711214     
 -0.987201724858795       8.840977010444805E-002 -0.271886020763216     
  -1.22626628363927       0.100793072629413       0.665344309609067     
  6.447804147341298E-002  0.740235565952546      -0.801702683254563     
  0.812701842098984       0.404431183884112      -0.381451430071163     
   1.66158839914955       6.475514633879610E-002 -3.662500139263451E-002
  0.522355811598613        1.71923044263484       -1.28175525406891     
 -0.933442533248724      -0.378828620678735      -0.306421790903710     
 -0.191018470023946       0.250801411820881        1.15383275690839     
  0.587563703858931        1.56472615009399       0.995681365063027     
  0.540109368274025       0.651154520691373      -8.818650945971351E-003
  0.220785340690341      -7.670897031206371E-002 -0.225517697809731     
 -0.485911582432193      -0.410611951089836      -0.600174857190414     
  -1.30566833833613      -0.416639794566505       0.364145120483287     
  0.482112332765108       7.039615606414239E-003 -0.480844821932741     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.35559532124374        16.1162607577033        6.37958249791549     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.31492559755168        1.85793137445273       -24.4633744518706     
**************************************************
     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
--------------------------------------------------
  4.299537330260685E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98585732811528      -0.119796780251477       0.332451559540183     
  3.403014468576512E-002   7.88891743855879       0.171185758408962     
 -2.766140202768549E-002 -3.023422239157341E-002   7.95428858514378     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.81894622194454        7.22156340495328        5.87037774571183     
   1.96209609263421        7.33864443585024        5.48499005674468     
   5.91543138088863        3.25563463450940        6.16737650496259     
   5.50624894354682        7.20540072321342        1.75774700792926     
   1.93701818510086        3.40393964151124        5.49464763467198     
   1.68092862212745        7.05405387869133        1.73349758925030     
   6.06160643479634        3.25851078143685        1.92663182882492     
   1.87313757348143        3.27799531579949        1.31533377559776     
   7.87012975864631        1.10093676044668        7.74714170110519     
   3.73624555104897        1.28470265355605        7.63930058510358     
   7.94187131743130        5.18842371886697        7.89122928261090     
   3.97921561896138        5.07563520210030        7.63661967051394     
   7.76190471494480        1.21742410275859        3.83509707006742     
   3.92418308020105        1.46635225321912        3.70374795160003     
   7.96347527977726        5.16602422125722        3.96956722221996     
   3.95499809984708        5.26175068617596        3.71025838701816     
   7.72152213674568       0.860447321579252        5.77032038050853     
  6.445886348238190E-002   7.10750055365441        7.92714292123870     
   5.86035743936083        1.10447704490158        7.71569308724510     
   3.87429159004182        1.87098013161615        5.77213449294993     
   3.84144412738136        7.09287299795110        7.11733337152606     
   1.73167831064205        1.49663853642565        7.35719027973852     
   7.72534421875127        5.32947499707795        5.85367773845176     
   7.73745699991316        3.11463650238298        7.78803238470255     
   5.81682708765247        5.11493972282069        8.07305630965770     
   4.25559325925847        4.99986300308186        5.76443460802498     
   4.27977525100261        3.11077343822562        8.17874939962842     
   2.13262619382400        4.76851153873199        7.30977829995374     
   7.92775163997297        1.33313521238794        1.92717260675317     
   7.49184264481039        7.14093158001145        3.73647478525058     
   5.70010221459871        1.64344382506709        3.67007073566343     
   3.54815067202191       0.535187647823269        1.48122974294333     
   4.24838069031867        7.42007898371778        4.22448206639416     
   1.93415384918104        1.05135567186224        3.46404409583712     
  0.138960220613399        4.74151746060759        1.57226637875530     
  1.344766545044991E-002   3.16127954627363        3.87752900826133     
   5.85462175844627        5.11743831336313        3.51657013890021     
   3.64414791311711        5.63696691446993        1.76280064271160     
   3.73594421007517        3.31119681158666        3.09098744352636     
   2.01750551828259        5.43144703560056        4.03661526615456     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.083257125574     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.714945624374264      -0.534135933746013      -0.359365500790556     
  0.201049734042147       0.259938578196663       0.585103994388263     
  0.538231035403157      -0.513862704315345       -1.02885426788384     
   1.09396310042399      -0.392418946894780       0.670070779279507     
 -0.360521526648926      -0.845404113438489      -0.648819798158300     
  0.375039128334782        1.41262238232683       0.577473750182779     
 -0.274196136133556       6.364585034028519E-002 -9.693002934948482E-002
  0.542926767697326       -1.47592827426826        1.08235288569265     
  -1.02913885618708       0.515323709999420       0.798811408080754     
  0.406236887672137       -1.03497774367458      -0.486779988594739     
 -0.646809361024885       -1.96718379624048      -0.673989808223925     
 -0.493412529570659       0.788146100959339        1.10469909169482     
  0.523826229543425      -0.968869456876698      -0.265360024467687     
  -1.91996887164231      -0.609227566853828      -0.728128023929821     
  -1.60675905335446      -0.666034424223553      -0.560800588500672     
  0.644754698571234      -0.392807834124449       0.336352940951892     
  0.383684284338936      -7.524225292748925E-002 -0.121733162864121     
  0.199326113493293        1.40428168444819      -0.147053944135045     
   1.18116190722300      -0.892107953333838       0.207474545508533     
 -0.190053693085524      -0.158305352077790       3.836827560643476E-002
 -0.784035237455636       0.993686769255753       0.864337994498480     
  0.100794186518324      -0.118705292342112      -8.414880609010229E-002
  2.240838755097034E-005  0.197386756334638        1.34699520844774     
  1.243834308921799E-003  0.173802378713078      -0.814887410815838     
 -3.099449860339895E-003   1.01613808120014      -0.270658768928576     
  0.370732523904383       -1.15253541611495       -1.06826513249746     
 -0.993710812140505       0.357852591184194      -0.197231347608206     
 -0.462597053750082       0.483737504610498       0.824519939970784     
  2.385154358401623E-002  0.541375250373505      -0.592564648486372     
  0.811221869673248       0.481576055218035      -0.324158096545762     
   1.98800464465858      -5.590930763506323E-002  0.155767557243279     
  0.403316633897421        1.24087538832320      -0.762861250474831     
 -0.924192242497873      -0.269581892849231      -0.572490195361649     
 -9.777664227421480E-002 -0.223341836352243        1.17624946702034     
  0.602648880561802        1.75845432646327       0.633513211266357     
  0.292979919435580        1.10269017090803       0.256268539865474     
 -0.394067682032718      -0.147243346728531      -0.239019886951921     
 -0.427736131273483       9.211584314185954E-002 -0.743595248230616     
 -0.821061966168778      -0.816476951987117       0.577493666377379     
  1.463256653498344E-002  0.419532598283586      -0.451476839161990     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.10561410666229        15.5763384204723        5.72800638280237     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.90452663802385       0.211536973026706       -25.5516263693554     
**************************************************
     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
--------------------------------------------------
  4.299537330260685E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98552266770211      -0.190470150429463      -7.731583418801727E-002
  3.507218106109464E-002   7.95631173872344      -4.444210368473953E-002
 -2.750895304396147E-002 -3.006759394383851E-002   7.91045048864921     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.52675262928274        7.24197927720883        4.80390312142695     
   1.65964643593766        7.49290107774492        5.02772007354379     
   5.79626105202001        3.30375697936135        4.60934200008083     
   5.59543539830118        7.13808535038922       0.939420548027384     
   1.96806920390508        3.36547366921148        4.62026042580899     
   1.68444751816895        7.31559284209601        1.06830649517353     
   5.96203199894271        3.06377000323564       0.496992272844412     
   1.83639197647000        3.48901732053687       0.688547130430544     
   7.58791449334950        1.21363987291174        6.91310749203523     
   3.71456396789632        1.38675436030552        6.78827774664481     
   7.78205673932562        5.29590523889559        6.76170808540738     
   3.67771744122696        5.38791060804242        6.59011227960187     
   7.63067826972122        1.33024860967899        2.94161555599575     
   3.75319823702809        1.41663601359602        2.80962198813421     
   7.73166384301308        5.22398762790322        2.86686148611403     
   3.58111362659449        5.47308906979427        2.81986235142571     
   7.56293419261515       0.899317098613577        4.95091191882766     
   7.88166396948787        7.27571341983230        7.36055185111182     
   5.66527183643199        1.09788087587500        7.01396491414213     
   3.86829264966091        1.62350194671787        4.86565544532634     
   3.50044934756432        7.39167070109988        6.35309713101723     
   1.66958385932656        1.65133444326101        6.84831054086345     
   7.42834098785162        5.48861133435710        4.96692850424150     
   7.26567404548571        3.27327901261722        6.53035112705140     
   5.67999313579589        5.64796910711739        6.95506299217755     
   3.81128858922562        5.16660788710972        4.62047480802873     
   3.98809146508473        3.30014354889484        7.07914002470635     
   1.71443647566167        5.07165945797795        6.47747591972989     
   7.79696068069728        1.73326879465264       0.982446890134849     
   7.31918841230286        7.32100566309249        2.61111244035992     
   5.67656888088471        1.62587845223723        2.87144890044151     
   3.71882242519362        1.14805336433757       0.933918791356708     
   3.98502436385213        7.30904701359518        2.99354191622657     
   1.57966801863825        1.14380330811136        3.19934298095297     
  0.102635008959832        5.03891825071051       0.807523556296641     
   7.85662553669824        3.18438080832383        3.22925367661480     
   5.78425853379809        4.92262018681858        2.69171900815370     
   3.51276121546735        5.83879496476172       0.724100711184687     
   3.13602533975789        3.53288763786579        2.65320595446131     
   1.59397264978293        5.70893202809820        3.02999267122504     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.220498429946     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.54683210608164       0.343017409559039       0.324250535952879     
  -1.52286684271228       0.216656194238851      -0.961718175445608     
  0.256191932164716       0.522134795164617       0.408712453369763     
  0.382423482477257       0.533636072599680      -0.496439111301031     
  -1.27914587885874      -0.241713817760639        1.00263203404137     
 -0.553213843015669        1.21027113825382       0.214122122206475     
 -0.872579545297620        2.11334722866967        2.15369893531334     
 -0.142200337649435      -0.744011067794177      -0.488325184808630     
   1.77191189517476       6.098052003683622E-002  -1.09667572257487     
 -0.441636300766376      -6.288956853921339E-002  0.946106160225457     
  -1.16237258019051      -0.795772241319317       0.701858171940846     
  0.488686187982977      -0.195644980656767        1.76937121199682     
  0.163819801840376       -1.24990931244117      -0.181720783018325     
 -0.758319352169002       2.449421978358070E-002  0.615609853976146     
  -1.49900867180280       4.500287237136705E-002 -0.335862452314111     
  0.865608342743865       -1.17385612628058       -1.60640707855042     
 -0.423773625291480      -0.315900784175885       0.609791580171974     
  0.595876434268258      -0.777923123691302      -0.391525133362182     
 -0.381681789870753      -0.924911636547036      -7.647671164498461E-002
 -0.293661103600523       0.267486640721834      -0.912564281757701     
  0.240566971632573      -0.926850828775662       0.153211209706778     
  0.370785309590385      -2.429439087066873E-002 -0.490920748555978     
  6.936303212641448E-002  0.970297981766999       -1.32187558009204     
  0.259229077170197      -0.172264337351411      -0.265117098854312     
  -1.75156017918212      -8.643003086096017E-002 -0.397666341950935     
  0.619438105736802      -0.561880454093891        2.71969017379666     
 -0.785253406643203        1.38967140651578      -0.640977227448206     
   1.86735404814363       0.265467036798272      -0.100583640567027     
  0.567239152241522      -0.493009880737583       -1.14070546530065     
  0.198487774695561      -5.843591419775881E-002 -0.175253606334880     
  0.870347835852246       9.768493019982105E-002 -0.265795845055126     
 -0.504267731076310      -0.283477542500733      -0.566891413094672     
 -0.143391242545591       0.163105086707861       5.694232541508882E-002
  0.492376877569081      -0.235958446509552      -0.287802392238270     
 -0.255317096064028       0.711115408476830       0.306135557345230     
  0.684086453520545       0.255181508735803       0.605854487746892     
  5.246443119798303E-003  0.452853846997950      -0.392810482048980     
 -0.459749264072354      -0.694241731181831       7.921969503930532E-002
  0.685680556829413      -0.378587160707928      -0.456772189071982     
  0.243518126742646       0.737401588803121       0.383064032343754     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.17839808198503       -14.1782217892467        13.4022526737153     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.14623200866139        8.10085586120682       0.178275292058528     
**************************************************
     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
--------------------------------------------------
  4.299537330260685E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98389789777685      -0.187945336144757      -7.735792142066485E-002
  3.510038682511304E-002   7.96101793447615      -4.662403929237095E-002
 -2.750687531071540E-002 -3.006532295812199E-002   7.90985301749398     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.53158437231792        7.25376343859469        4.81991774761384     
   1.63857114372543        7.49995535610146        4.98752541059157     
   5.80511972319082        3.31390490269998        4.61108345751296     
   5.60943625194489        7.14432674769816       0.933275419808927     
   1.96150193586862        3.37642266367854        4.62647409883329     
   1.68234201329178        7.32371442227204        1.04862259994771     
   5.96755168490497        3.06535554250059       0.481727072600289     
   1.82094699831679        3.50733225644704       0.681583141695144     
   7.57965574718254        1.20845778142439        6.92396597338751     
   3.72162492512708        1.40667512199431        6.75675398871957     
   7.77812471283742        5.28126472817879        6.75282630106261     
   3.69938876398202        5.36912980950313        6.56291572167676     
   7.63888908563717        1.32899923390226        2.94362868693744     
   3.74954439894230        1.40691193213994        2.80662947760166     
   7.72934829988054        5.24392147283834        2.88578928849383     
   3.57725396220579        5.47873294241556        2.78923643381632     
   7.57881748238213       0.885316095405028        4.96544378278604     
   7.88092025364840        7.23873128086976        7.34284093045555     
   5.67514124052473        1.07630938063769        6.99789979559313     
   3.90330153438088        1.58335430143853        4.83589001166242     
   3.50599043101131        7.36439888373507        6.34042920041430     
   1.62768274793910        1.61943193215858        6.83405782595826     
   7.41206841140973        5.49128611820586        4.94739798573546     
   7.21519133594756        3.31385838091125        6.55356643514722     
   5.62492053781857        5.64722173060997        6.99457327222092     
   3.83459416862003        5.14223247883773        4.62054771330328     
   3.99570435173459        3.28194809726228        7.04724144442593     
   1.67339234405070        5.07449276261690        6.42643823715538     
   7.80868058800212        1.72697536334530       0.965200501627846     
   7.37922986138667        7.33471045919620        2.64708451054191     
   5.61688737572490        1.61283796257319        2.86843794584976     
   3.72552369222831        1.14854996651533       0.957403380781295     
   4.00960844369483        7.31624720920276        2.95040902083478     
   1.55177477157702        1.14486337267248        3.18672422109726     
  7.184939117940049E-002   5.03171970771997       0.848283002126042     
   7.92608241987417        3.16958197690632        3.17361817668684     
   5.75259574434303        4.92964923755907        2.66404762044388     
   3.53689894708115        5.82620543389706       0.743335064672048     
   3.17610607742497        3.55257396953867        2.68104919981347     
   1.59628054040006        5.72731071436910        3.00747972249591     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.105525407773     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.31297883228867       0.431137449972360       0.109553602751980     
  -1.28453891507603       0.180730625314530      -0.576526270352000     
  5.487475405211152E-002  0.406262351136828      -1.388129707114233E-002
  0.330774738395120       0.518346643628056      -0.215791216921669     
  -1.05712798014781      -0.361343685477582       0.702984436121505     
 -0.452229473974728        1.21720441531447       0.140272110625489     
  -1.16371234837767        2.12781089813254        2.65898248379867     
 -3.100031288983892E-002 -0.871877035478757      -0.145250263956700     
   1.99948518570307      -0.178998879924336       -1.30495796728733     
 -0.661489886761249      -0.795008927160683        1.08318529171744     
  -1.41755286488374      -0.517680488671163       0.962777680972610     
  0.221157636314136       8.841099019182584E-002   1.98873932082015     
 -9.670298210031152E-002  -1.28047780845602      -0.320711729218342     
 -0.898141610062974       7.709613317536340E-002  0.725249300338004     
  -1.60357108476988      -7.851779588333316E-002 -0.648491217847686     
   1.17147335478054       -1.16013837538912       -1.01727025533396     
 -0.604380554685340      -0.135365847256481       0.540815936329017     
  0.512536912363476      -0.955766748584833      -0.294988803573561     
 -0.168270674345652      -0.851583074480767       2.744421281800324E-002
 -0.519721549091507       0.411991510302860      -0.990340360262452     
  7.005369785635825E-002 -0.726657973135772       6.154483122678151E-002
  0.427450151835330       0.239944607665503      -0.342300311476326     
 -5.058283198953551E-002  0.826289874081163       -1.05838273799318     
  0.511085223236162      -2.508403749408689E-002 -0.653481946462686     
  -1.37097593067576      -0.203333030164482      -0.832618806362318     
  0.563148102661181      -0.354931032496413        2.40347450401835     
 -0.898097048031271        1.75213093966994      -0.682517757370143     
   2.41161919672296       6.447030553711798E-002  0.123161705553749     
  0.423103291230023      -0.526679655363062       -1.07819756623267     
 -0.146036814167961      -5.503675060550611E-002 -0.423471890262712     
   1.72261243305515       0.293226322340988      -0.245841611049223     
 -0.609417310515229      -0.197546041726417      -0.754943072987502     
 -0.249286704794554      -6.377050972357177E-002  0.336240664266074     
   1.24918155342049      -0.257837210763354      -0.248923723839613     
 -8.758719192298862E-002  0.678119493454107      -0.211092940127401     
  0.191605361705884       0.469681828315223       0.872596987490675     
  0.400184826457775       0.423373175179619      -0.197046476261194     
 -0.824960553886295      -0.683548113565728      -0.195685428375709     
  0.239211275504241      -0.600692675484662      -0.781534938815437     
  0.425226028939026       0.661927299495540       0.503831945678017     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.86509736942368       -11.1823693709804        10.1458989311035     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.27365534677986        7.68532652810542       -2.77713775995020     
**************************************************
     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
--------------------------------------------------
  4.398430388017763E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98202076907730      -0.185470023698136      -7.715224640863330E-002
  3.512105871961620E-002   7.96559737187875      -4.678984337658625E-002
 -2.750332055884484E-002 -3.006143757448985E-002   7.90883081615408     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.53777938774620        7.26604857063034        4.83744983797362     
   1.61462159584363        7.50845445583778        4.94764215783486     
   5.81432672990598        3.32495205561421        4.61300182883748     
   5.62400978890981        7.15031462430787       0.929024401055488     
   1.95298712430741        3.38716936534249        4.63470404886147     
   1.67827132916270        7.33452305635663        1.03122759763328     
   5.96892672247319        3.07070651591238       0.471541684078726     
   1.80615593497229        3.52365058625810       0.675425881332621     
   7.57736939516850        1.20158298958614        6.92997946687055     
   3.72605243218695        1.42125629918196        6.73140347547365     
   7.76578024015666        5.26231546920611        6.75089850578355     
   3.72165881981020        5.35154397043271        6.54575318281736     
   7.64745514447206        1.32188350761859        2.94528034497928     
   3.74092984924960        1.39722320928315        2.80488998229116     
   7.72047963465464        5.26254674879460        2.90486143244987     
   3.57852196840210        5.47953142901286        2.75508916280160     
   7.58573161573640       0.870613143852655        4.98108150299548     
   7.88839611857735        7.19049204562992        7.31736433880350     
   5.68894703722949        1.04543392845183        6.98131527346822     
   3.93007731197063        1.55302954023997        4.79737538560135     
   3.51149953239209        7.34693578144522        6.32734319820252     
   1.58277616367054        1.59115608374723        6.81300699885242     
   7.39505142856288        5.50524331157822        4.91693048102850     
   7.17490584070512        3.34729313163859        6.56799434748369     
   5.56576978360636        5.63891245529679        7.02553860447488     
   3.86388260522287        5.11148439358800        4.63984513994698     
   3.99365113387185        3.27734275985862        7.00597563414953     
   1.65000685580426        5.07785748333887        6.37987661934617     
   7.82668444805465        1.71310518066957       0.936768341684196     
   7.44026584520159        7.34339211772776        2.68055921033936     
   5.58100939342251        1.60191939879538        2.86272665707947     
   3.71953071756167        1.14650638391428       0.966925133306622     
   4.03356704783587        7.32024988039391        2.91473536222666     
   1.53872479850463        1.15004240189871        3.17049843230995     
  4.346528167092358E-002   5.03705907533643       0.882775492499334     
  1.863881267209477E-002   3.35092249728596        3.20403933456152     
   5.72744471537145        4.94003978030861        2.63727563987889     
   3.55108262733206        5.80086933622686       0.772871020331101     
   3.22226432125889        3.56108442766090        2.69481057390746     
   1.60397517906789        5.75462585291565        2.99411589668321     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.044811071377     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.05437114082285       0.492509402567578      -5.778641791317605E-002
  -1.05174538050217       7.225862400370110E-002 -0.243092006201826     
 -0.270423249931377       0.272533618670451      -0.395586986809997     
  0.182537743655853       0.492271693815537       1.963497693422680E-002
 -0.737308510637623      -0.425746215455112       0.392085463521371     
 -0.282259279924844        1.18369633433108       0.122879913223595     
  -1.43219328581556        1.96182917868571        3.05712141978637     
  5.629657714787410E-002 -0.957887835907984       0.160706568991534     
   2.12963728561908      -0.418445549183048       -1.47817409770806     
 -0.811073003073381       -1.31804751263986        1.03281605239942     
  -1.48495770968732      -0.115883160386295       0.918239502365378     
 -0.162266098625831       0.267843949933808        1.99246434789404     
 -0.241151519616448       -1.06268117144328      -0.421701924562384     
 -0.941807141893793       0.133921844503749       0.707161999881597     
  -1.41407952629051      -0.185020141541407      -0.957257966638313     
   1.37357972415197       -1.18479178170596      -0.216249676923480     
 -0.742172287460827       5.553964128751955E-003  0.383505675672775     
  0.367892045259187      -0.984915967292776      -0.260128640724852     
 -0.168800650697925      -0.692076389331760       0.190627647267690     
 -0.674632229379386       0.503890087196239      -0.683498652065477     
 -4.375636608997305E-002 -0.715344191866758       6.809100685858951E-002
  0.659485832429783       0.461397703070664      -0.222308651624246     
 -0.144802354249607       0.596626477622062      -0.533849572429266     
  0.762150585577697       0.129701113450609      -0.955528293884535     
 -0.872429296931496      -0.282041433748850       -1.08122583745295     
  0.503216967143547      -0.109152453069520        1.87830691019005     
 -0.850765070476140        1.99333054921495      -0.616401697641207     
   2.63699288817149      -7.361189572030337E-002  0.353627919723078     
  0.218544952143439      -0.437090175908399      -0.888151538054470     
 -0.466994618295637      -7.095133427358259E-002 -0.670345861392986     
   2.37070043555087       0.433315118195339      -0.315831343998490     
 -0.651087553181671      -0.141089647923178      -0.936918765083289     
 -0.313063367366672      -0.247147041562727       0.523429741400909     
   1.72287588306889      -0.307600047244081      -0.208855072240045     
  1.877020827274115E-002  0.542611298386349      -0.572623041439460     
 -0.249303668376974       0.545780048555427       0.984956070700297     
  0.617681952601854       0.390947593809660      -6.568723386105532E-002
  -1.06489301143184      -0.588374747629921      -0.600846632462377     
 -0.146077499599433      -0.678830409395623      -0.905444398289324     
  0.528193526004928       0.496081384713292       0.552909494854148     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.27175522410415       -8.03711611497120        12.5312496782563     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.19995046289560        7.51734164298557       -4.98563813153731     
**************************************************
     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
--------------------------------------------------
  4.398430388017763E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98035894807096      -0.184393252574779      -7.807892764721017E-002
  3.514113977005885E-002   7.97025046732558      -4.669151924814038E-002
 -2.750114583547939E-002 -3.005906057748342E-002   7.90820545460403     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54511123201132        7.27824186561565        4.85525354711430     
   1.58798721411321        7.51634466882414        4.90754512133555     
   5.82304572300235        3.33444648465987        4.61321860795967     
   5.63914255979953        7.15557021435833       0.923312132383918     
   1.94197643514116        3.39765816248989        4.64353873030245     
   1.67349551799330        7.34730359701158        1.01547939098871     
   5.96868742893095        3.07864114040641       0.465940240806524     
   1.79242003745721        3.53867748879667       0.669235446858429     
   7.58314434898115        1.19276984129526        6.93098256169009     
   3.72612428173290        1.42851823062517        6.71059231758522     
   7.74680125055985        5.24001649419408        6.75332075214875     
   3.74165669077433        5.33374362057647        6.53868140411158     
   7.65720444359155        1.31160277773856        2.94455123955167     
   3.72921550461370        1.38924809382930        2.80651537352074     
   7.70627719823960        5.27823077184106        2.91907518480511     
   3.58595797117177        5.47524167484623        2.71975022577081     
   7.58241511137943       0.857069323685731        4.99457299457642     
   7.90066265417413        7.13288926102976        7.28679605814314     
   5.70179160351177        1.00363235384092        6.96629235303883     
   3.95036723522562        1.52747367196677        4.75325693032638     
   3.51289982451181        7.33876970976916        6.31450939846535     
   1.54821752640120        1.56702228976832        6.78713153572766     
   7.37584128230182        5.52721191858477        4.87470735042822     
   7.15279130669330        3.37684812356830        6.56485136695138     
   5.51411508080289        5.62682995494664        7.04396467636558     
   3.89739736880613        5.08019638636582        4.67066365236385     
   3.98157017912510        3.28585237454298        6.95837946626756     
   1.64608018460240        5.07915402067651        6.34015458309284     
   7.85029703003138        1.68661371228945       0.894167640549599     
   7.49897320194194        7.35050778678562        2.70923581277724     
   5.57676248025017        1.59872228633671        2.85272833194240     
   3.70532610247613        1.14248363638837       0.961844704491325     
   4.05427290610339        7.31953727860887        2.88720770036715     
   1.55396204351314        1.14974859895344        3.15198589961294     
   7.99845073092825        4.86993719784169       0.831573587511768     
  9.347731361857513E-002   3.35361311089716        3.16587617760764     
   5.71097470853899        4.95199600264194        2.60923422430376     
   3.54915756621023        5.76625831292866       0.801528226783701     
   3.26505242896460        3.55784272523624        2.68955581441950     
   1.61575999551226        5.78879608239127        2.99039772605159     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.202596691655     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.908370847324314       0.613692296718377      -0.244029782052584     
 -0.875525095086655      -2.203225139063646E-002  4.243809425414981E-002
 -0.492316380511540       6.720326777250710E-002 -0.724430599342759     
  6.978574488601566E-002  0.543414881231470       0.220844168956276     
 -0.437604192836455      -0.535965356606420       0.116694499099235     
 -0.166629116171153        1.17201712087097       0.151285979499042     
  -1.55128108967805        1.57518501968728        3.15257644669322     
  0.107040978838202       -1.07985071615590       0.402154027431180     
   2.06018779917544      -0.625051679760784       -1.70688929521613     
 -0.880105198980869       -1.67531955028766       0.917089693993126     
  -1.25078082026288       0.359210366171184       0.641972691840499     
 -0.746220388201245       0.380320523696144        1.80687313513845     
 -0.202356915501667      -0.719549113953613      -0.489268119759056     
 -0.741838752203927       0.148403106744747       0.428801991882123     
  -1.01835196337753      -0.265251482735807       -1.28540013434657     
   1.40857621319343       -1.21444479290758       0.608429774643692     
 -0.805597219794313       0.113516028211872       0.270940396918201     
  0.216218447272222      -0.838670514934252      -0.228231061860469     
 -0.234069981929835      -0.435902336936763       0.362451956629378     
 -0.740824667431347       0.576888371196934      -5.789478046017511E-002
 -0.106711900549776      -0.948034597661686       7.825827410622062E-002
  0.942665772385664       0.631088377062173      -0.169258774814096     
 -0.195419247486133       0.315089890429733       0.111844233104901     
  0.847018264045625       0.115444086380262      -0.994183600860978     
 -0.219457277566276      -0.263051096037605       -1.05963554403533     
  0.449678833537371       7.244860717004191E-002   1.44464770978640     
 -0.599375996493065        2.23907812870749      -0.399498800310469     
   2.48778524405790      -0.147299148911775       0.552775476492114     
 -1.099687906109486E-002 -0.205244016818245      -0.569753708528931     
 -0.731764663659337      -3.755354011092532E-002 -0.908440415703646     
   2.54298284907255       0.500398977601341      -0.435689826655666     
 -0.616631910182486      -8.079928555306730E-002  -1.02010256554259     
 -0.293311184971093      -0.351905807276241       0.588629244424938     
   1.75289771737658      -0.288392372535322      -0.183754750740115     
  5.439644412147848E-002  0.311781563957877      -0.753582549069111     
 -0.622015714583889       0.426919243882343       0.941237465684310     
  0.755187506270687       0.326801963954473       5.840878845155563E-003
  -1.12817432287623      -0.417275729083712       -1.27961647492954     
 -0.420139437904842      -0.600472020854499      -0.834071332535841     
  0.474616063214847       0.254294505722224       0.545333500858677     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.59156392513036       -4.09911913135681        14.3206656537809     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.52773709430554        6.38998596494390       -5.34792205870218     
**************************************************
     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
--------------------------------------------------
  4.398430388017763E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07936889423670       7.962606429961827E-002  4.075125573024845E-003
  3.308474963676183E-002   7.74631633671714       0.263518913617331     
 -2.823862136898389E-002 -3.086512959991848E-002   8.12027327448994     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.68914783072849        7.30407056638103        4.95018857124200     
   1.80297660858402        7.34399848128926        4.93149099940079     
   5.96357631232811        3.52581709902538        4.62446020169109     
   5.46231174003917        7.26881744474146       0.981723070795833     
   1.78216133847842        3.50297922661959        4.64446401542701     
   1.60221827253722        7.24416009196343        1.10677590311131     
   6.19059915056356        3.41171204760502       0.414134035342433     
   1.89059540415004        3.22026109090163       0.289363800046123     
   7.78485614104822        1.38577826600276        6.53340535301834     
   3.76433363031800        1.60599545056563        6.60450688100448     
   7.91605012786165        5.45211145079706        6.75870139553509     
   3.90757926513978        5.30289075710263        6.96961831179587     
   7.73796443570193        1.54035263934635        2.53727844740034     
   3.53833881089705        1.56739697349743        2.65282607057107     
   7.81380991557351        5.37397601102874        2.61409175273094     
   3.85848056820249        5.25820240449742        2.70906633261100     
   7.60462095765717        1.19372861825019        4.72658869606394     
  0.219371954401781        7.25690645919179        7.00612211934320     
   5.87484289698490        1.20996685728343        6.92480450361275     
   3.90790173860209        1.87871463332469        4.48217176520187     
   3.62258315667263        7.32150891927185        6.39425985523195     
   1.98526630132527        1.73991521681810        6.19037444781734     
   7.43675842216089        5.72586897301079        4.84701252467993     
   7.47064034918352        3.43641967911645        6.53332197705007     
   5.77073044662433        5.43799416372911        7.14122927647725     
   3.94993351175608        4.93076686312235        4.57346733508934     
   4.26513594303778        3.36590911975065        7.22555497306442     
   1.91818670776038        5.04786265999643        6.52847397249658     
  0.219247567802347        1.67313423371197       0.332418559662970     
   7.53142106478031        7.22590968773867        2.49595944286585     
   6.05393982226785        1.75708862069520        2.16396687791311     
   3.42757474212467        1.06389204344494       0.630539271212180     
   4.17233983842799        7.25936692945181        3.25465960395188     
   1.62579388068110       0.840926899720748        2.67336418805359     
  7.589611761059155E-002   5.20034902669163       0.573702656153844     
  0.215044642618854        3.34146778160421        2.91423362146795     
   5.86044838604290        4.81354421947751        2.38462997763585     
   3.70268289111832        5.78359587212248       0.944447180373162     
   3.11225585368995        3.47795574190009        2.21569829045574     
   1.50952371259854        5.61192605133277        3.14851877661489     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.704883585036     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.533521594448417       0.307553563413885       0.638248687063150     
 -0.715203483952903      -0.957563326529426       0.261941671941606     
 -0.188578724174603      -5.126056852443810E-002 -0.218573474254963     
   1.20153910610444        1.04494309356272      -0.347574532309087     
  0.759316248157668       0.815194717251496      -0.946810912560261     
 -0.265237143800147      -0.708368973308105       -1.40465316705744     
  0.169297265561576      -0.139083774403881       0.388423814742033     
 -0.399743537770303       0.996376046629631       0.437073067373602     
  0.856750607814517       0.728254124137495        1.67120478077463     
   2.19257769858486       -2.21208061739933       2.811711662176493E-002
 -0.458750300209433       0.183814131856705       0.169925778494681     
  -1.08554162871152       0.395158688539321       -1.10582569906317     
   3.17361120138646       -1.41859753826862       0.571201334092715     
   1.07502936851061      -0.372993825592147       -1.28887785238324     
 -3.019042299137652E-003 -0.938466371496142        1.04619694250439     
 -0.727189470792816      -0.203652741901197       0.978941541320294     
 -0.453257939647376       0.389414726410353       -1.44830848755630     
  0.453893673519356      -0.343536266619943      -8.697851007931124E-003
  -2.51780525429574      -0.408062514417749       7.175635442109382E-002
  0.668705495096553       0.394257350786021       3.415501991654937E-002
  0.957633963223883      -0.401601555212342       0.642775635018379     
 -0.777584043817737       0.583602604267139       0.746933510784597     
 -7.197920499572914E-002 -0.955005392020585       0.393728567171540     
  0.870186014917820       5.827179882000139E-003  -1.04894789553635     
 -0.786436418905853        1.28183927427348      -4.649219279235310E-002
  0.700648548416981      -0.458141113946204       0.220837528134564     
  -1.64984531585822       0.385423916821502      -0.719576110819268     
   1.05264589579588      -0.641212408767192       0.204607620084873     
 -0.414800120853881      -0.185027214528406       0.330076295673103     
  -1.20366830036664        1.13540181702492      -0.537220756080249     
  -2.35068449871516       0.301149497209230       0.155340559242134     
  0.316847200942731       0.590943649077970       0.291441913882023     
 -0.287594602546330       0.248972931943112      -0.955320943795622     
 -0.763338193570412        1.31009424260881       0.997997918530373     
  0.171628761247617      -0.953176340024409      -0.197689910529187     
  -1.45525182363373      -0.205194020349664      -0.232658343381965     
  0.639366322078726       0.612021925447968       0.515504038944572     
 -0.892869114898047       0.131038166155284       -1.04126818961772     
  0.689073869853773      -0.792303072668075       0.967131375797564     
   1.00965967903896       0.509042421982957      -0.208614700586120     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.8676488616086        9.17569077063529        8.23938818666770     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.848419653063174       -19.7672993308133       -18.8299411452745     
**************************************************
     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
--------------------------------------------------
  4.398430388017763E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08867672950308       7.937593537987390E-002  8.705336222491439E-003
  3.307775553128429E-002   7.74385160652400       0.262414272359430     
 -2.826371319940496E-002 -3.089255525174897E-002   8.12748865931010     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.69186504081015        7.30513353415570        4.95499348492458     
   1.80378917328210        7.33401112097852        4.92742969145361     
   5.96913589930145        3.52162280519509        4.61631555891193     
   5.45068044470371        7.26511248398424       0.981703620882330     
   1.77632140991858        3.51261947029542        4.63694909618635     
   1.59984973864166        7.25177233786664        1.11616257887258     
   6.20275959781928        3.39550963716857       0.408554953926359     
   1.90565620645381        3.22485630996446       0.275774330385922     
   7.80087804100314        1.38826142684956        6.57899848980205     
   3.79405941761547        1.61644855873264        6.61440733486797     
   7.91665576752722        5.44688465397974        6.75023212853840     
   3.92148705745571        5.31667582088695        6.95661127055707     
   7.74139885325230        1.53755172919395        2.57106949524223     
   3.55326977600745        1.56212589044462        2.64214441399003     
   7.81650244825118        5.37648984190069        2.63000079792985     
   3.86646496977754        5.26063982094758        2.69501488831592     
   7.62075497555179        1.18927524541409        4.75502396149521     
  0.235013402281702        7.21546972368644        7.00664532844438     
   5.85583182039762        1.21243438425324        6.89694959830674     
   3.91820998341904        1.89915167365376        4.47372659029977     
   3.62719469096161        7.30878816074787        6.40108046798195     
   2.00211846845360        1.71004396406748        6.21359469922975     
   7.49462241245833        5.70376455633323        4.86874094730633     
   7.51547763921778        3.37341919881564        6.58368315892817     
   5.77230129024618        5.48081896362834        7.14083740426135     
   3.95538610263548        4.88910912810045        4.55627155339356     
   4.26713741125715        3.37924223528990        7.27203116164495     
   1.86358024298958        5.05197143254389        6.50872243793417     
  0.169037503363587        1.67418755402012       0.302261875992416     
   7.51617826263351        7.18900697014315        2.47200581424154     
   6.07167224179227        1.73298176616458        2.16084425130117     
   3.43513414680560        1.08465869667408       0.614249266881680     
   4.16684717538616        7.28433791825456        3.18924819266382     
   1.60788051783376       0.887958226531762        2.67947648342731     
  7.915238883775684E-002   5.20207900456684       0.573562326801475     
  0.175312997858481        3.37384793881517        2.91715904358819     
   5.90546639133933        4.80596765904837        2.39597238631916     
   3.72161428614162        5.80575722014523       0.959210431316213     
   3.13750727096384        3.46256875891531        2.15332663488857     
   1.56192395681905        5.59324809253656        3.17928383696292     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.790859136927     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.568934557871325       0.312455577074958       0.527354549938525     
 -0.788366173204654      -0.825542619310441       0.470516832101687     
 -5.456428544955162E-002 -0.179955790013684      -0.135119198749221     
   1.53740523709584        1.22884287297909      -0.477545977647544     
  0.704683205613980       0.540057860024597      -0.779410277202547     
 -0.324437065454378      -0.741177916116303       -1.45286654272924     
  0.266118724109197       4.272065172151194E-002  0.587124974457823     
 -0.757931121045116       0.896095039041926       0.219744522789140     
  0.774527156661664       0.122397852135817        1.04010790299016     
   1.85034752751066       -2.23362308904508      -0.103728888864030     
 -0.360633835290901      -9.579761092841295E-002  0.752563679178770     
  -1.31112557840192       0.286973427260718      -0.978013062912180     
   3.24869211688113       -1.25143793440228       0.466915764238107     
  0.945072262751348      -0.210971202146100       -1.34102613998802     
  0.452399490725470       -1.21444594984752       0.865228582988628     
 -0.751430008402754      -0.484348201120333        1.21849235610995     
 -0.519870887017428       0.315771295550386       -1.58203536141776     
  0.332000300095199       0.538712818367705       4.588976539990634E-002
  -2.43893369112024      -0.427137509862712       4.434927127655439E-002
  0.729396842762907       0.248522694764544       7.943343177919412E-002
   1.03554336950564      -0.542263027795920       0.458622265577913     
 -0.584627170577360       0.821747891218900       0.616208540199414     
 -0.468637116958838      -0.739214278387945       9.601813567916462E-002
  0.529293327830152       0.682407880789793       -1.41168650355877     
 -0.554161127294929       0.979192622425441      -0.172928891144371     
  0.794232659658009      -0.191767698801701       0.269039853804056     
  -1.69934483050219       0.555439655249982      -0.932601994186524     
   1.65720511988132      -0.740995619257779       0.162859224749567     
  3.371893666345216E-003 -0.325269736252102       0.997768096860734     
 -0.939510678389629        1.53501057474477      -0.258455183955699     
  -2.54378492689616       0.383628613671947       0.165835303125718     
  0.227394555002546       0.421612509883281       0.347718305466652     
 -6.494313779575953E-002  0.143725289300219      -0.251532421764894     
 -0.742282319806356        1.03493868387731       0.861102025184956     
  0.191999970612647      -0.986533200716571      -0.233812394325552     
  -1.22770457466243      -0.498018874308126      -9.190284194611792E-002
  7.973250333384334E-002  0.634863771592470       0.547290869306560     
  -1.14002096127294      -3.533852876909543E-002  -1.43574842911676     
  0.791053886291377      -0.656859635740918        1.28921122955083     
  0.560193685530478       0.668644103612164      -0.462973607263592     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.90777318015717        8.13323445910419        7.32732064004783     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  8.055035631028561E-002  -17.2784942974352       -19.7176652329737     
**************************************************
     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
--------------------------------------------------
  4.398430388017763E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19669097307635       4.157020568783574E-003 -7.445118141650520E-002
  3.333033074664393E-002   7.69812824105741       0.131451523118323     
 -2.833537642716325E-002 -3.097088396272374E-002   8.14809607443317     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.81192845180849        7.23753205947748        4.76114427149728     
   1.74238397598577        7.21721367399454        4.80279982693255     
   5.98868785906201        3.27771697976745        4.31001475625672     
   5.52431410757925        7.24097278180832       0.653504879927973     
   1.79849482636396        3.43766445222703        4.33363193816482     
   1.60259731332854        7.26783087582085       0.894953434785236     
   6.30575731820517        3.24501412649913       0.327848624391078     
   2.05419900604907        3.47063840065104       7.529932266831947E-002
   8.04869175318206        1.37293837901304        6.48735218640255     
   3.84438614283701        1.45993224079272        6.38757934030501     
   7.98091246135451        5.23554952788645        6.58855762224538     
   3.91196643857649        5.29345796878526        6.39102145654543     
   7.87821918222568        1.32747126574604        2.48620482988772     
   3.93724457595519        1.51009456983947        2.54715183854836     
   7.78346528565779        5.30210386934562        2.56936684634264     
   3.77770529446876        5.38072167232788        2.45337910338415     
   7.68040812190026       0.974293977091708        4.37993405170546     
  0.421919475141833        7.15351125222446        7.07426079173895     
   6.06861640814313        1.03304118710027        7.03392655501393     
   4.51923454981768        1.62241027214003        4.42872255438481     
   3.63098909115944        7.29111659699729        6.16572061542132     
   1.61080584463736        1.81591231574255        6.18019434201458     
   7.71883234851498        5.64631471153961        4.71706818488891     
   7.64810926300975        3.30412530409779        6.32210679090349     
   5.52083456656112        5.66304195826430        6.90667356553184     
   4.07941056816607        5.12873303677141        4.39975826469589     
   4.38795837990113        3.19957731750766        6.74245022706777     
   1.95412509116285        4.93755591239130        6.24347612293123     
  0.187543731071718        1.82756678222784       0.765110280251879     
   7.71685867900943        7.17965205653088        2.23227007631469     
   5.82669715431934        1.68655046321517        2.18406067088881     
   3.60341385035546        1.01960861664112       0.430370628347288     
   4.02932175307432        7.21931984420755        2.76673171984074     
   2.04520497737058        1.24533217662675        3.11740535973879     
   8.12820016580987        4.82803953095381       0.416510036640594     
   7.96013744312992        3.41261418868805        3.09575526263735     
   5.97169851671304        5.17595697083072        1.94169268869683     
   3.37039048776545        5.51456608796255       0.539215520241367     
   3.46012785978263        3.35887410617076        2.17743219418388     
   1.61601303941313        5.36709084383458        2.86392772755598     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.070397762829     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.265887844464817      -0.755747719846722      -5.923121961376400E-002
 -0.576410356241851      -0.706008901151819      -0.328537466953075     
  0.164149052342071        1.41825419890298       0.909879671836858     
  0.181809835838762      -0.561727989975692      -6.347425583312247E-002
  0.351219130698855       0.137884637036484      -0.598785722915986     
  0.955845792560547      -0.261590289155486       0.220470696524599     
 -0.766629452055668       0.498296115235816      -0.322979911436361     
  4.444969725438727E-002 -0.209961708716025        1.05028476769770     
  -1.34499312668111      -0.195614342628176       0.624298842646164     
  0.506678171910239      -0.754181203428821       0.935871430405454     
  0.173880438182815       0.398344293467807       0.520703215648607     
  -2.54672695826505      -0.906199614334623       0.694431531137342     
  0.575711539721043        1.19940967411702       0.596352521687817     
  -1.58120315580032      -0.427372463253193       -1.17888419420888     
   1.29450472823583      -0.185179022749234      -0.554312247869462     
 -0.192981407012153       -1.93982568809068       0.260471523365171     
 -0.285970121686274       0.291699149132906       0.290078663602814     
 -0.800343824552170       0.369709902917844      -0.909016671434387     
   1.37594442423079       0.193416606922974       -1.10911649878700     
 -0.976210632299662      -0.279072736727881        1.29822000754247     
  8.436051337209689E-003  0.198986080645173      -0.134192302428879     
   1.31492738394177      -0.145974311504251       0.166605350032963     
 -0.459993730542380       6.121403809554202E-003  0.254793740044341     
 -0.571570385456506      -0.174181265519023      -0.257560844372164     
   3.36160984515365       0.347960992281103       6.390633936364291E-002
  0.732022300000693      -0.697212908910986      -0.675285985567942     
 -0.697776003002222        1.17847598511187       0.190150906123243     
  0.402516251373958      -0.335709419678185       3.751111657975053E-002
  0.146630979830164      -0.347414320176511      -0.220013807346903     
  7.980756028164651E-002  0.229879485888861      -0.517095095502745     
 -0.270709363447668       0.237401691109587      -0.261769675006431     
 -0.796984767564305       0.775500189946508      -0.612696505906610     
  0.644599689402970       0.326998055858892       0.198342571515926     
 -5.278591399136550E-002  8.033845839781099E-002 -0.471969066121887     
  0.886557617813182       0.416196842680758       -1.02881193843869     
 -0.270014747914513      -0.728707457842265      -0.728217655816127     
 -0.505646690305833      -0.763018644800325        1.08956676403566     
 -0.156763200572291       0.571178406370653       0.247789698757867     
  0.294879814559868       0.385114041299869       0.397151857443267     
 -0.377565156669516        1.11046320243807       1.813815267814100E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.1679271875483        20.9015937349759       -20.8938391207674     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.40750008925166       -5.87316783132840       -4.68761145907461     
**************************************************
     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
--------------------------------------------------
  4.455380417033376E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20427951401401      -2.504277731021564E-002 -0.116600099075139     
  3.347864777642632E-002   7.70704806267075       9.990736568559118E-002
 -2.825059122207885E-002 -3.087821278344057E-002   8.12371531497746     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.81837046710364        7.21029676144990        4.67729578532247     
   1.72289507611951        7.21011347386950        4.73798360787544     
   5.98069705573336        3.25528672287781        4.25343058183558     
   5.55296721621164        7.21940306918198       0.564863252573278     
   1.81144314383715        3.40231150149294        4.25911421157481     
   1.62831442886955        7.28008025589754       0.836787558550169     
   6.29503071091597        3.25022409951087       0.285570744618658     
   2.06994216940998        3.52157219659709       7.350961902531269E-002
   7.99162388658551        1.35936397992310        6.39461506208967     
   3.86192952142840        1.45321551697539        6.34141907871637     
   7.97392251676561        5.19420532193864        6.50266048266159     
   3.89105293435059        5.24824139570941        6.31124634294236     
   7.94701837502260        1.35832010177048        2.37083493226879     
   3.86868569516801        1.47646952890988        2.55532028997691     
   7.76874239676972        5.28674728540874        2.46582336472565     
   3.76854158478414        5.40240522754542        2.40236176923985     
   7.72785962763484        1.00620560963110        4.33063099509459     
  0.335317762739012        7.25759543404357        6.99336622870273     
   6.15578587680750       0.938562479538146        6.94727521301193     
   4.59253525889195        1.60712305997784        4.50246662347799     
   3.65932821059463        7.26620178349881        6.20686502554002     
   1.58500690783485        1.82049830994349        6.06859431189744     
   7.70176081565881        5.69787414052094        4.70533213089684     
   7.57486316035710        3.33348812565561        6.21945479583895     
   5.59122671841145        5.63558983624127        6.88772803756159     
   4.15898588522287        5.04101572641644        4.26136933738577     
   4.36597450765619        3.25363586454825        6.65250079770997     
   1.96421582982575        4.82540310787029        6.22665266197161     
  0.365033221915103        1.88825932717433       0.776241897658769     
   7.68243438705283        7.21513709460581        2.11680106326692     
   5.77199744137010        1.62346690468558        2.16296547191083     
   3.57799336115942        1.08461980450874       0.353753918312405     
   4.12123911364800        7.32193219442566        2.67261067768711     
   2.08108549507479        1.22670941269170        3.08308148553984     
   8.15851945974022        4.87594624927582       0.243189619848900     
   7.90322004488038        3.40884535560802        2.98345024010784     
   6.05468758349079        5.06429713198584        1.90443170755274     
   3.39084488144864        5.53341290846272       0.483227457382090     
   3.37956492367335        3.35353029169362        2.17197908104179     
   1.60566109502513        5.33069891937269        2.84448646115098     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.437613112423     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.231176268415875      -0.340438578163444       4.679327223604391E-002
 -0.895039928575606      -0.286618256525982       0.377593413087005     
  0.485197478264746        1.60699514169291       0.584837121154632     
 -4.592483618051192E-002 -0.223633291017402       0.118550376559686     
 -2.235979908634858E-002  8.913710463915039E-002 -0.340352914474707     
  0.528913663736089       0.117068532643704      -0.457774951774287     
 -0.592144017726609       0.288110464686848      -0.391799308110801     
  2.538282365306196E-002  -1.06655790371392       0.857036909920434     
 -4.269065598835857E-002  0.106746488224634       0.191298084490879     
  0.171409963324534      -0.462993684644375        1.48093385097288     
 -2.700372122810193E-002   1.14459884908630       0.292175616418113     
 -0.188513874662669      -0.266043989032384        1.19401082085401     
 -0.293282016765708       0.855562534840676        1.62009327442643     
  3.713321290565746E-002  0.759483683389038       -1.66523496523523     
   2.31338141071072       9.112934288186762E-002 -3.188052545614649E-002
 -0.165850736439133       -1.82212306609452       0.182159653057135     
 -0.416279023109900       3.307357197689940E-002 -0.400214881287701     
  0.100009049215186      -0.577106107373428      -0.407120566417288     
  0.634289890014727       0.844063540070787      -0.742385050073189     
  -1.61532046441205      -0.850946183176494       0.748054383417910     
 -0.381234031430320      -0.286769760528216      -0.835055829296017     
   1.02895608232350      -0.242046047900143       0.360889325017819     
 -0.200969631272656      -9.512567082691982E-002 -0.585497826230254     
 -0.490261681251649      -0.779016164690654      -2.769782880318380E-002
   1.22737075198423      -0.252418103142312      -0.680305389236730     
  0.306224101552721       0.146154895537380      -9.191493598144787E-002
 -0.507224599086781       0.628372505431805       0.343684007947704     
  0.441084540540256       0.636610458187133      -0.545294161021650     
 -0.531528322779376      -0.341476572424506      -0.528229113253926     
  0.427510559743062      -0.288988159751930      -0.453020375784399     
  0.240452298418303       0.768176496660516      -0.526193928302618     
 -0.532222286631971       0.466092568921258      -0.902474114433027     
  0.167591103706323       -1.88664867265374       0.413404918525931     
 -0.885185949856449      -0.389651536932705      -7.856547072303759E-002
  0.726089265861936       6.720832787341839E-002  2.733459711206210E-002
  0.430409858147676      -0.753494755121089      -0.726031898006074     
  -1.76161959793536      -0.198758782715927       0.458320466406288     
 -8.382162042978895E-002  0.690278575041515       0.848568618357584     
  0.585462551901687       0.379429308464355       0.417061296442364     
 -0.420409611547881        1.67861806653962      -0.121887063380674     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.4231668680411        12.4738741085734       -9.84218860332262     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.33838144325268       -2.88287352129930       -4.49339274267244     
**************************************************
     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
--------------------------------------------------
  4.455380417033376E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20713843584776      -3.995379702996679E-002 -0.136955935758164     
  3.354146544311579E-002   7.71195284110880       8.797631252399957E-002
 -2.821507111280155E-002 -3.083938890595825E-002   8.11350118340682     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.82127908515878        7.19756914667060        4.64216697632662     
   1.71242576686291        7.20701098852419        4.71245253963502     
   5.97759047616697        3.24793667218938        4.23108479105051     
   5.56630041632596        7.20657010643037       0.525173418461639     
   1.81862928256721        3.38434317611260        4.22483704449476     
   1.64056472100438        7.28512541775728       0.812624587216489     
   6.28987156108238        3.25189790046029       0.264778130672186     
   2.07704860302712        3.54389697521316       7.747157199966878E-002
   7.96129706912669        1.35317226234013        6.35260230877539     
   3.87053304947096        1.44594322974032        6.32978821754727     
   7.97115596041033        5.18225206514568        6.46787488715151     
   3.87370358273895        5.22275293870519        6.28268499845372     
   7.97576686260290        1.37912427922283        2.32758640409181     
   3.83315023257410        1.46745490729029        2.55148493882655     
   7.77464177934548        5.28087195334581        2.41928452200850     
   3.76163601089305        5.39739249986586        2.38056896267176     
   7.74114541628893        1.01487386332518        4.30242836725583     
  0.295893168007240        7.29043877127174        6.94562741465132     
   6.20748346385679       0.916070320789375        6.88744880031394     
   4.58979778539266        1.58146240126396        4.54929830283428     
   3.66170473148445        7.25059829194911        6.21104617214907     
   1.61436392805398        1.81631154652836        6.03216647212299     
   7.69104157431844        5.71929716101148        4.69187179049129     
   7.52625109148947        3.33621700678980        6.16968557427121     
   5.66691450370565        5.61391076904904        6.86539318360978     
   4.20351128257087        5.00374122019835        4.19830794061247     
   4.33743550788658        3.29753390169753        6.62252922371027     
   1.97454301642307        4.78379490411551        6.21292835138289     
  0.437684132067998        1.90683012967071       0.778345307054802     
   7.67872958334008        7.22129438125606        2.05658842556016     
   5.75342092284628        1.61325757150306        2.14460731862284     
   3.55582356267845        1.12892423756861       0.297289408098430     
   4.16886314456490        7.34433031236639        2.64923725199123     
   2.07554186701895        1.21289579682178        3.06640918841926     
   8.19079381682255        4.89591749067888       0.158980831820593     
   7.87654960356359        3.38652933933577        2.91048694250721     
   6.05082707208017        5.00267676948769        1.90061276351569     
   3.40100164884012        5.55771101104744       0.473156248556342     
   3.35817347859274        3.36132504306751        2.18025687725860     
   1.59203392015013        5.34779206034238        2.83692010305203     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.510738907702     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.322020835312329      -0.244627096913834       8.786967769327686E-002
  -1.02116386376265      -8.260071838681851E-002  0.660835973363796     
  0.422502062935581        1.37308010484521       0.367685500009840     
 -8.919086000330222E-002 -9.300023743510752E-002  0.105571350040283     
 -0.209521827535985       5.944122430982850E-002 -5.867842438774788E-002
  0.277175434759162       0.343270263797199      -0.765582359089173     
 -0.549368709756806       0.277473744923155      -0.417735913805807     
  5.846593438099761E-002  -1.43168484053320       0.693376037000153     
   1.04773931845001       0.286415618866433      -0.136406497149012     
 -0.207856877300343      -0.261473693998641        1.80043994753062     
 -0.264050965154896        1.40636935895130      -0.291423361108842     
  0.890381449809993       0.111437657792470        1.26266420317664     
 -0.570717457565554       0.469118822758080        1.77077400010087     
  0.925430529224662       0.989366306600938       -1.77298524314540     
   2.11149975685996       7.591118191946356E-002  8.288979990142238E-002
  3.596267978130142E-002  -1.60025894702427       0.248649057008479     
 -0.430242917634352       6.525288655337978E-003 -0.603654320031513     
  0.530699733700573      -0.798385006239205      -0.101753309572973     
 -0.221258547601584       0.834110144763258      -0.269313951594072     
  -1.44515910207819      -0.637130269526813       0.160771724435827     
 -0.327367509235082      -0.565904303539537      -0.918913529840157     
  0.551311310175934      -0.214476438098863       0.364726821522600     
 -4.024733101569228E-002 -0.252397989806099       -1.01383628117301     
 -0.255375499528198      -0.976690190478292       9.156031348777965E-002
  0.149344966137031      -0.306482706876978      -0.790014038712284     
  3.842679438239799E-002  0.431872607200566       0.252910518056750     
 -0.361969740216998       0.180156819168632       0.380494831841810     
  0.316571282501840       0.965876136596933      -0.800664643313606     
 -0.776573864977993      -0.360642336860827      -0.625650510911314     
  0.473978193780732      -0.359738351681778      -0.409337009637474     
  0.199754178424920       0.879865809525741      -0.531705703218667     
 -0.274625131490796       0.262744024000376      -0.812727745873757     
 -0.127980703795388       -2.33398436888233       0.308245768047848     
  -1.17228263234057      -0.527158120409229      -3.128966292664769E-002
  0.646560576531671      -0.162297714306294        1.00239210774724     
  0.785379547367503      -0.518228493292669      -0.596209425524737     
  -1.61526954766625       0.192686351057654       0.226691863243020     
 -5.699183462286330E-002  0.660201914795582       0.918440916208246     
  0.539605406555782       0.261351888237689       0.350313348937713     
 -0.323640601535860        1.63081312901764      -0.171748944458150     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.5915930515500        6.30077789995146       -2.59323726904429     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.54826291753043       -2.23128643870631       -4.28937392215017     
**************************************************
     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
--------------------------------------------------
  4.455380417033376E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21012351913347      -5.529692129170498E-002 -0.157773883141280     
  3.361027869519270E-002   7.71675155930898       7.417836754365276E-002
 -2.817977504439017E-002 -3.080080990765707E-002   8.10335147683040     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.82505859886824        7.18397493614670        4.60509842113885     
   1.69962345145003        7.20273341924211        4.68614210902867     
   5.97495857598245        3.24168306120893        4.20609054697621     
   5.57919843153734        7.19313992865577       0.485357523544554     
   1.82594954897226        3.36564865750907        4.19010176145972     
   1.65416202110570        7.29023262862943       0.785408253783201     
   6.28454002137164        3.25354109761832       0.242056847630400     
   2.08386811021523        3.56429332077635       8.178420392387796E-002
   7.93524545621132        1.34888393419706        6.30970252754534     
   3.87655497942099        1.43788863603211        6.32522737330841     
   7.96589466852614        5.17911142331982        6.43050666635768     
   3.86162595534925        5.19572012812984        6.25889258719445     
   8.00259710965997        1.40174158581974        2.29047421090745     
   3.80151799753008        1.46403332684519        2.54050143722545     
   7.78970722441735        5.27526017318937        2.37254506011767     
   3.75614396796066        5.38634105263310        2.35659341186840     
   7.74669521618424        1.01989413613902        4.26768347743580     
  0.265386231271906        7.30598893955516        6.89815770347908     
   6.25235002677916       0.907419098413216        6.81922858644696     
   4.56485822033298        1.54480363493150        4.59603831194454     
   3.65917992242572        7.22705212175797        6.19649381946651     
   1.65352746609893        1.81116111339652        5.99974150284832     
   7.68105119083896        5.73627113885520        4.66060879116549     
   7.47158255844240        3.32208901496332        6.12184278392573     
   5.74961230022804        5.58649247695456        6.82879469750217     
   4.24669122619560        4.97383735424764        4.13993973806926     
   4.30270396510167        3.34501375530933        6.59881089598480     
   1.98553263305451        4.75913371883050        6.19196761652566     
  0.499729288739718        1.91859087094747       0.774667113803191     
   7.68131750605545        7.22269425252745        1.99103110286364     
   5.74097283765157        1.61593659133151        2.12119988390913     
   3.53415709610791        1.17567142289765       0.224406549881614     
   4.21529808484090        7.33531783149145        2.63361840544697     
   2.05025910652678        1.19278890442128        3.05054758440343     
  2.708667570955431E-002   4.96759791492843       0.247961517496723     
   7.85910690445361        3.35393843169587        2.82836824042656     
   6.02601295026751        4.94276116187443        1.89221499873403     
   3.41148169389168        5.59197925681613       0.474027720759920     
   3.34364691514496        3.37104825363764        2.19206078884777     
   1.57172822743912        5.39084028978189        2.82882195505306     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.533951259335     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.298101492491814      -0.164440932229016       0.133505091806515     
  -1.04456958801982       7.191812639598352E-002  0.935393249748989     
  0.271250425245502       0.990290648449603       0.167975843146974     
 -5.720865895412877E-002 -2.237641837454797E-002  3.831142759497422E-002
 -0.359375968235965       9.000323104271341E-002  0.332293183603260     
 -1.131029235858028E-002  0.547643569537848      -0.978348494157163     
 -0.502456856961930       0.284439875035007      -0.442172454564185     
  7.248117878036892E-002  -1.67305938073228       0.426408629973658     
   2.22379717718279       0.391159572218341      -0.471709248930952     
 -0.666898765248661      -0.189800609134532        2.09266205637590     
 -0.479893805337663        1.47244143805300      -0.893748825254463     
   1.44575353988450       0.582763869593278        1.06971781758727     
 -0.714527331237974      -5.023093097898686E-002   1.70744627339058     
   1.56535368043547       0.688553587240864       -1.72496375465380     
   1.45282322268776       1.368609081547072E-002  6.210326615899080E-002
  0.337528067869638       -1.32459321596135       0.461258078187009     
 -0.424134202152728       2.968219109205028E-002 -0.706253220854734     
  0.823466571391246      -0.803367083812051       0.102366208684872     
  -1.33178372533475       0.579615541639622       0.327718699386775     
  -1.01535499490047      -0.158236721316249      -0.686528767083673     
 -0.191202554519586      -0.730042054409094      -0.847485816254257     
  0.149037432149212      -0.138787969128053       0.286809755942542     
  0.111780569448160      -0.497064089729855       -1.25661507912723     
  7.415578991645368E-002 -0.873289870105174       0.224870540712214     
 -0.515798557553644      -0.167297108454494      -0.618935040017829     
 -0.193927043186333       0.589711037992842       0.588562340594226     
 -0.151911171553994      -0.375644759259387       0.433676423994083     
  8.770038224715847E-002   1.10129168164591      -0.955190313275247     
 -0.959186631466070      -0.374330241000085      -0.661565616570651     
  0.435424248164040      -0.372219921099621      -0.360934732043990     
 -5.322372458313378E-002  0.855717866801606      -0.489061188822020     
 -2.287778205263621E-002  6.815724486700084E-002 -0.491638126758201     
 -0.451821225753301       -1.97835864515326       0.102396222968036     
  -1.02172728479137      -0.518613861872768      -0.171483243155691     
  0.564084501084966      -0.364439107228724        1.79055499100751     
   1.02163589546767      -0.104877151372593      -0.398914312292305     
  -1.00141167460122       0.595611075404267       0.118043125290647     
 -3.725634652306302E-002  0.523075657073984       0.764955206721613     
  0.406847774900053       6.012084169298347E-002  0.222638372770153     
 -0.147199710217976        1.33278987291250      -0.214931513868471     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.9208108707917       0.164666086297813        5.65426012475016     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.79585381784873       -1.10406604796258       -3.54095846587673     
**************************************************
     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
--------------------------------------------------
  4.455380417033376E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21358905547310      -6.964621875150538E-002 -0.178880875536856     
  3.368282541072262E-002   7.72144393241864       5.916679876108537E-002
 -2.814828761062845E-002 -3.076639378970231E-002   8.09429697790496     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.82893580362736        7.17035465972984        4.56920577642880     
   1.68619832199728        7.19801168051801        4.66034804514765     
   5.97306435878335        3.23740381216117        4.18105584534177     
   5.59325207750287        7.17987838247569       0.443783130456348     
   1.83331565471580        3.34698841087967        4.15498191413383     
   1.66895894456834        7.29581709092026       0.755687577816262     
   6.27930354707219        3.25560852744478       0.218425112736277     
   2.09204191562188        3.58260238808942       8.581053496154983E-002
   7.91933989686557        1.34824200375919        6.26752820913266     
   3.87757775558724        1.42931176699932        6.33063825360213     
   7.95908863389050        5.18515329514893        6.39005003586945     
   3.85783396166730        5.17252803034232        6.24036694616634     
   8.02697378977915        1.42394266340823        2.25948066709927     
   3.77682745909134        1.46623656718340        2.52324682405140     
   7.81139729698216        5.26861747314367        2.32669701102685     
   3.75294550931347        5.37031317604590        2.33151302268140     
   7.74994756735077        1.02614551588264        4.22437181651454     
  0.251155558388699        7.30867931877295        6.85259702932360     
   6.27304427535453       0.907694919554972        6.75460430130470     
   4.52791224439412        1.50442994647364        4.63347023157861     
   3.65241106988130        7.19853647940473        6.16743230976469     
   1.69900891420341        1.80369259425582        5.97127603951985     
   7.67336855076976        5.74578693223908        4.61366353881460     
   7.41852396512374        3.29555855150442        6.07500044953114     
   5.82740703593800        5.55449483515954        6.78233405956115     
   4.28831753434388        4.95140261907998        4.09610984584388     
   4.27015708116820        3.38490624116960        6.58429390831024     
   1.99055024801108        4.75014071585347        6.15912490401615     
  0.547416343543916        1.92310800367041       0.762732666083822     
   7.68945693665638        7.21728400678870        1.92186761442277     
   5.72926541065852        1.63468489307568        2.09452441528539     
   3.51352449873087        1.21668665556003       0.144162200348558     
   4.25244061011318        7.30157053945031        2.62475636057941     
   2.00979500985839        1.16576328744705        3.03158106725429     
  7.903132591251816E-002   4.99591024128931       0.227959651918023     
   7.85629231052236        3.32172652433403        2.73900895001888     
   5.98981459978533        4.88727839450793        1.88347195035315     
   3.42613062852468        5.63704781682720       0.478963542172731     
   3.33374307037877        3.38421945378078        2.20774688069057     
   1.54690417664656        5.45757232162580        2.81533179507116     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.491422791172     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.162732915914248      -6.103431500868084E-002  0.164360466174369     
 -0.945039122911296       0.165051724355020        1.17169599479961     
  0.118887036188415       0.598554934947203      -4.438358585497024E-002
  7.409445981742186E-003 -1.853700192005768E-002  3.314780551300907E-002
 -0.486576049503918       0.169550651155203       0.790080823951785     
 -0.323029915647259       0.689475189296288       -1.06238028185315     
 -0.430653496743426       0.280133299952801      -0.450987213616054     
  3.017667664735025E-002  -1.75084863331567       6.463479783729852E-002
   3.04411885872681       0.348285704880170      -0.674373750527779     
  -1.02404446639062      -0.192108123992914        2.03725580577956     
 -0.520617639921848        1.33498232420570       -1.04546073554671     
   1.52230396192416        1.15399868348757       0.710693524371727     
 -0.730602592956811      -0.701649404298623        1.41651380183533     
   1.86633000931039       6.920088786801326E-002  -1.48611153881650     
  0.673728663566690       1.898168798930931E-002 -4.334211080787151E-002
  0.724833118235091      -0.952936414493015       0.836045464655564     
 -0.418991279857044       6.072615490264254E-002 -0.690952738199540     
  0.900439046801463      -0.607624959855985       0.189433405828876     
  -2.10542200610743       0.255032248123621       0.799335744512017     
 -0.538201637867669       0.362170782670846       -1.63959818727533     
 -1.691137982755832E-002 -0.830507031860901      -0.672240776255350     
 -0.207279858463973      -2.627933286013217E-002  0.168084313213142     
  0.236833141784144      -0.768505640085313       -1.26623115606968     
  0.460892202581644      -0.604655419423808       0.384670323382578     
 -0.913573300494073       6.017384088901895E-002 -0.321702312571217     
 -0.410186701149468       0.665123567567380       0.815650008476567     
  8.793720028103662E-002 -0.951074543830461       0.544253064874447     
 -9.750014225635205E-002   1.07156491213040      -0.942499989399355     
  -1.08690981597871      -0.364929218185600      -0.633495326324860     
  0.301104677777058      -0.274616692454613      -0.301485713554323     
 -0.405952186896172       0.681251421491202      -0.432253426177834     
  0.148607964018674      -9.703579265007077E-002  0.200336565261761     
 -0.709575190889191       -1.17291793807711      -0.160300216356031     
 -0.464290999134099      -0.337338597804928      -0.434325983494929     
  0.413233270989649      -0.454391623548783        1.85446573746472     
   1.09819576219225       0.388814296185045      -0.121226583753535     
 -0.297567372849672       0.923413450785529       2.906576023399741E-002
 -3.847151666379010E-002  0.257948049942961       0.450668441459689     
  0.229679491422141      -0.218393955721416       1.434005222959337E-002
  0.143183030020026       0.833248823868496      -0.237227854490892     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.3359356344788       -2.60283869483662        12.2048492271719     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.42442407261197        1.06863991352101       -2.25895704762432     
**************************************************
     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
--------------------------------------------------
  4.455380417033376E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21615968812650      -8.076587384030068E-002 -0.199852386410304     
  3.376003514477888E-002   7.72595568561868       4.257882690821630E-002
 -2.812082334859319E-002 -3.073637504353230E-002   8.08639937872264     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83116213576421        7.15855717794952        4.53305664002895     
   1.66998486390877        7.19462087280304        4.63502737571272     
   5.97061423156180        3.23708108808639        4.15483683811973     
   5.60771752902041        7.16858366597335       0.400550196206444     
   1.83780404365785        3.32950129024363        4.12011689608372     
   1.68267687593459        7.30380641348137       0.723916121386887     
   6.27323045065498        3.25980442447902       0.193419332813340     
   2.10050352107986        3.59806255360990       9.072449479101748E-002
   7.91540097166452        1.35339208414086        6.22499262872778     
   3.87298038782401        1.42080981836462        6.34530510353623     
   7.94960210124073        5.20066751618997        6.34647798589996     
   3.86227232279031        5.15651202218710        6.22534037996713     
   8.04719223568846        1.44659450130307        2.23397562905248     
   3.76017823521281        1.47078465502995        2.50149227552333     
   7.83379780973052        5.26366241802433        2.27962897239892     
   3.75088117529153        5.35107104184193        2.30891961211282     
   7.74893778819705        1.03859144127968        4.17516622338867     
  0.255560614300760        7.30222688514540        6.80881816874778     
   6.26430699298895       0.912418277678283        6.69751069871304     
   4.48513907354226        1.46902603471069        4.64868886069663     
   3.64295981095933        7.15803228441309        6.12762011268656     
   1.74297440501225        1.79291400292704        5.94639582105270     
   7.66976832972561        5.74285806442719        4.54633999708637     
   7.37471983101897        3.26599069567293        6.03009808183982     
   5.89111019290284        5.52497103191714        6.72941008051324     
   4.32122189661023        4.94596320242944        4.07307146423160     
   4.24177469301253        3.40590372136320        6.57933202391794     
   1.98646754514218        4.75669939458226        6.11203394862565     
  0.579037643804864        1.92312003269887       0.743550806209112     
   7.70425221243831        7.21180486416630        1.84848209528758     
   5.71036737632135        1.66164333799589        2.06356779344903     
   3.49112758709408        1.25354963255795       6.797142273780511E-002
   4.27639512953604        7.25142514153252        2.61542640463404     
   1.96357035146704        1.13518036414828        3.01025093264980     
  0.136347571323355        5.01599524509342       0.230574378593669     
   7.86907606626394        3.29814597013270        2.64936863998050     
   5.94904097121883        4.84682821019661        1.87207338281066     
   3.44206416497037        5.69160329517603       0.480605357247771     
   3.32365575233129        3.39787239677150        2.22454494335850     
   1.52369486184743        5.54225639094405        2.80028270088490     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.405842784676     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.860042501420484E-002  7.894418212923764E-002  0.189682808062725     
 -0.710640097468689       0.182267448578012        1.35823443945300     
 -2.751429481900809E-002  0.278393853706956      -0.232627021824866     
  6.709511661519267E-002 -2.687002487540893E-002  0.102190026169683     
 -0.574359269062875       0.283618009353597        1.29800935508346     
 -0.601597170235899       0.753383259193751       -1.02476506262880     
 -0.337539673713930       0.235593836463944      -0.466453951400214     
 -4.712119758526543E-002  -1.67464433481049      -0.382554076679554     
   3.08366005121700       0.100288278749331      -0.602504141234706     
  -1.05550184586889      -0.204082214066153        1.13691799773078     
 -0.269465662380735        1.05603041591002      -0.819456702904087     
   1.22439878759185        1.63229024606550       0.306818577326478     
 -0.651722076666577       -1.41364076387884       0.936135890802032     
   1.87163436562312      -0.553357888150890       -1.10359264846505     
  6.178800469695468E-002  0.144911952453504      -0.137274057247608     
   1.09343706320388      -0.473112522302634        1.20214326325752     
 -0.422517753622342       8.240497231534957E-002 -0.584595563234014     
  0.747110420241572      -0.268049623431601       0.174608323499800     
  -2.07975367519763       4.190237963268598E-002   1.00268553392683     
 -0.202045922230859       0.759958861545395       -2.28394067979607     
  0.178565352105979      -0.746444380518951      -0.430225223550172     
 -0.548753794685587       9.813659937846828E-002  6.113486439406122E-002
  0.281187396282155      -0.981079349783346       -1.00437322452503     
  0.812606808154378      -0.335625104743844       0.533395481141902     
  -1.16729372311273       0.253176911022930      -1.349874339775360E-002
 -0.559005558088808       0.605041278148863       0.856877900829612     
  0.310795853508462       -1.31182728751152       0.684638822563421     
 -0.145136824596885       0.890541123543690      -0.760948379775396     
  -1.17567946640503      -0.324066337613068      -0.558840681656904     
  6.063978581799649E-002 -0.139024111536838      -0.238367571440152     
 -0.689908775672503       0.443005138918270      -0.381785341078777     
  0.179058108148137      -0.292125352071248        1.34862074868986     
 -0.822663034322444      -0.296471964392390      -0.422363323124721     
  0.251605781766429      -3.447775037264288E-002 -0.726544301684375     
  0.104229166794369      -0.405279513547792        1.29724473729398     
  0.996283555245291       0.912143773650838       0.177054912354953     
  0.287838957587569        1.09055608444246      -8.742030381298496E-002
 -2.653211980808590E-002 -0.134145673924454       0.151939822069614     
  8.776537847733468E-002 -0.483636851248038      -0.234009841617179     
  0.480898278983111       0.200550909315093      -0.308649505328984     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.8287370850236       -1.03585477892487        16.3077828759325     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.62634770875632        4.57000721576700      -0.913032375981587     
**************************************************
     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
--------------------------------------------------
  4.547716727539574E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21833580348022      -8.876446273120756E-002 -0.221669490641024     
  3.383676967930533E-002   7.73160615201270       2.757217774831222E-002
 -2.809489649446254E-002 -3.070803670143427E-002   8.07894387521487     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83293322143948        7.15120528772412        4.49753450411650     
   1.65188743033369        7.19309770789049        4.61299262876281     
   5.96849373348197        3.24030330903002        4.12899570004041     
   5.62151784890530        7.15981971800996       0.358216433320424     
   1.84232030635748        3.31296040857751        4.08851806465362     
   1.69572813934401        7.31661623731514       0.692475278779072     
   6.26731316395610        3.26801382185171       0.168312390755923     
   2.10834438146480        3.61216463328422       9.645665815635131E-002
   7.92455902984995        1.36463092222034        6.18002927092223     
   3.86456401677462        1.41263462166156        6.36455138496452     
   7.93897101090857        5.22485360156543        6.30312904799664     
   3.87400486738687        5.14966179299381        6.21099318788258     
   8.06348070960039        1.46940050394578        2.20902517580304     
   3.75229643614470        1.47532742536533        2.47513590335388     
   7.85414566201337        5.26138952351153        2.23175972781511     
   3.75433342182132        5.33054636722354        2.29207283388517     
   7.74471730021495        1.05492547473584        4.12223987525188     
  0.273354086451312        7.29536240962803        6.77036369984314     
   6.23037384641898       0.922257473294593        6.65272630476201     
   4.43910067572824        1.44587117206681        4.63208035744094     
   3.63402374703985        7.11037488609240        6.08322038153547     
   1.77918980448782        1.78231167057998        5.92202366847130     
   7.66688266364185        5.72798007931051        4.46937609876281     
   7.34603919691232        3.24060714845633        5.99129623263651     
   5.93423456092074        5.49621457598657        6.67270620708496     
   4.34390583152417        4.95193430468914        4.07369985449442     
   4.21676073158018        3.40461779338346        6.58632970720731     
   1.97136653539724        4.77425710710258        6.04830369019926     
  0.591845807791044        1.91947230404203       0.716003876924116     
   7.71993494972165        7.21356220409719        1.77276348231775     
   5.68477165322628        1.69859840236919        2.02862625757589     
   3.46780435985593        1.28870210064195       1.632413465758407E-002
   4.28235477732871        7.19615675174652        2.59952871403160     
   1.91972009134669        1.10257557716741        2.97902993907103     
  0.194879155858915        5.03049752362655       0.251359393111786     
   7.89824576686029        3.29072507555820        2.56738569003340     
   5.91409045744574        4.82360444992149        1.85952697308343     
   3.46115548758378        5.75160435958787       0.479292577769936     
   3.31343286347624        3.41182710120505        2.23823905544859     
   1.50679919396430        5.63432707718715        2.78481100192363     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.288380056496     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.307527867580289       0.236043802887321       0.170813364238530     
 -0.396889577082230       0.178777044864331        1.41667151100828     
 -0.141988816219233       7.012260729657972E-002 -0.388040336607023     
  0.117726647995111      -2.674770028618493E-003  0.244738378986070     
 -0.615817535393006       0.406043956035824        1.74591293300369     
 -0.816693462032027       0.752428815528825      -0.833783302478783     
 -0.249533550375157       0.119962799948690      -0.492366597651981     
 -0.132610633384753       -1.53265595941892      -0.802024320597299     
   2.41209986822328      -0.272063972379972      -0.285395853942307     
 -0.702964770342667      -0.158279164730740      -0.596391029013414     
  0.192746335434075       0.675056425495889      -0.505875340091279     
  0.728963089101414        1.68049710712264      -2.174184617454896E-002
 -0.533850110874808       -2.07199783989492       0.373481874173155     
   1.67078891999306      -0.987081912617094      -0.701220814084590     
 -0.261235353177718       0.388071984784166      -0.184699755999285     
   1.33255759763543       6.304023791701475E-002   1.41747239721411     
 -0.442647132255808       8.996055853778852E-002 -0.402468493030007     
  0.429100936180008       9.414441968850672E-002  8.145617122247566E-002
  -1.35526972755355      -3.877103927894941E-002  0.930266883240449     
 -9.218407774611807E-002  0.952824442433595       -2.25592779118740     
  0.377039036193982      -0.461233362331208      -0.172175646086836     
 -0.849320830024024       0.167041095413620       3.044431759791302E-002
  0.230422462382244       -1.04550511422585      -0.601502197967862     
   1.07795470422111      -0.139069756401822       0.622933886622649     
  -1.30919448898954       0.407675797397113       0.256477421551653     
 -0.607681876522818       0.448401816499228       0.701115325103783     
  0.435955316633367       -1.21366684828710       0.759445545610508     
 -1.769290847007597E-002  0.656336718100376      -0.427267438813508     
  -1.21820119860270      -0.222007685517115      -0.480406438616446     
 -0.244239127215291      -5.050828916992101E-002 -0.163379274729756     
 -0.813643793945685       0.179334971734604      -0.323130631723933     
  6.122523311797021E-002 -0.526150112743989        2.62846595338212     
 -0.695215754488696       0.450690003795504      -0.545509676966015     
  0.872058285254165       0.287641649978533      -0.913229780954975     
 -0.312751778532064      -0.253427328705998       0.497299767539131     
  0.771342229197602        1.30952227076189       0.432912997389961     
  0.683920630306873        1.11690030923963      -0.198375442068238     
 -1.202357009677099E-003 -0.616229057110141      -8.216816344753726E-002
  1.502679291220677E-002 -0.674266906650847      -0.484492772784776     
  0.734294651458198      -0.438208113752686      -0.432658739626585     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.5591398212946        2.48539311402925        17.5197416631874     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.6744629794525        8.73016894511712       0.697819625314545     
**************************************************
     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
--------------------------------------------------
  4.547716727539574E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21959192837434      -9.627331076725401E-002 -0.242403698910974     
  3.391010614710105E-002   7.73707604795933       1.331840003047716E-002
 -2.806868045710871E-002 -3.067938227882414E-002   8.07140521443031     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83295409006779        7.14647530769788        4.46354409574827     
   1.63300847929444        7.19051817959958        4.59337366343329     
   5.96562089516150        3.24466294261494        4.10366184912200     
   5.63470517189576        7.15069159291382       0.319092644789537     
   1.84673786321309        3.29759765849088        4.06078959619440     
   1.70662751560178        7.33028868549074       0.660162717607367     
   6.26054099147026        3.27522002028815       0.144116100309313     
   2.11505021448169        3.62312282062834       0.102778665239561     
   7.94478570154243        1.37552456696794        6.13347121273066     
   3.85304155998518        1.40534298471078        6.38317944121956     
   7.92839067804574        5.25198608157528        6.25999145665155     
   3.88691159720058        5.14770408542748        6.19795187951501     
   8.07846108645664        1.48244250393201        2.18665035923759     
   3.75192826873364        1.47336528644207        2.44676740292100     
   7.87218996900798        5.26058186978891        2.18547177416777     
   3.76396202244298        5.30940589674674        2.28122110858804     
   7.73170776561496        1.07429301750777        4.06806061838069     
  0.301054169148134        7.28732091963725        6.73366440306664     
   6.17649672529581       0.930501387027467        6.61735658865456     
   4.39332846822355        1.43567185682026        4.58635410628530     
   3.62796283723114        7.05652121585316        6.03864523307084     
   1.80318134403127        1.77276226756484        5.90086829617746     
   7.66784642138292        5.69953811576015        4.39047411176776     
   7.33878419735165        3.21894679568733        5.96317622592216     
   5.95296832838239        5.46976951257393        6.62127525471433     
   4.35319650799353        4.96672921901166        4.09498708245899     
   4.19619945069274        3.38590288171680        6.60334982291980     
   1.94883241958912        4.79810366047676        5.97875802713795     
  0.583397849788414        1.90905088644043       0.679860726984747     
   7.73394710421291        7.21435915150344        1.69738555445514     
   5.64715689790572        1.73674289492702        1.98889923494670     
   3.44446573706414        1.31708624765451       8.649662533794523E-003
   4.27473211436427        7.14343928900902        2.57668962242735     
   1.88356031848426        1.07103492892987        2.93658851032237     
  0.244017119616252        5.04459096224899       0.281130855959196     
   7.93964198905321        3.30343800099711        2.49413759315851     
   5.88718392087915        4.81736839186824        1.84217066309039     
   3.48021649959096        5.80334584034067       0.473763105630708     
   3.30432575106231        3.42310268300443        2.24724272112146     
   1.50393331358605        5.72101818694447        2.76616391383049     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.218062381893     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.570126987952219       0.320390059759544       0.116336807480398     
 -2.487718376135291E-002  0.159880338351802        1.32294828419142     
 -0.191300594629675      -9.287674897076742E-003 -0.477052068361667     
  0.125286071882349       3.421552756432587E-002  0.413978272592499     
 -0.606218474845906       0.547687428599945        2.07122577112648     
 -0.918118606543670       0.682244687761745      -0.535667099412793     
 -0.154787094360191      -1.119404106155228E-002 -0.510324080494369     
 -0.261218789929874       -1.39549028503411       -1.07455096120520     
   1.51874591357658      -0.585686969673187       0.146848508702194     
 -0.272097123417487      -0.145484970766853       -2.10062426388658     
  0.667146424417377       0.221026771218634      -0.243621089956159     
  0.258057954376562        1.32573155986802      -0.211994555799591     
 -0.439878050845946       -2.34033409895745      -0.221026359536834     
   1.33069477003327       -1.17984235921646      -0.425925350825669     
 -0.332802336387331       0.678694147674753      -0.213171965202857     
   1.38808939314270       0.578945576282197        1.42767603981097     
 -0.448034233693460       6.808973085194768E-002 -0.155843633803580     
  2.348629961646405E-002  0.459490925439791      -6.352104961869563E-002
 -0.442681442777935      -6.068133394053431E-002  0.706220386605369     
 -0.140224340943553       0.980876544257119       -1.65979762802031     
  0.514716375106805       5.664139423354130E-002  2.433439388564959E-002
  -1.04540585050016       0.161310249716285       5.861595279797362E-002
  6.068383400106538E-002 -0.930232871297470      -0.223648677288993     
   1.16979554229928      -4.185008795877989E-002  0.576970812705508     
  -1.29230661447232       0.491392217763869       0.415557267655490     
 -0.511923995428797       0.192843416730156       0.380548832043753     
  0.464445330886066      -0.777187449228623       0.713937349729184     
  0.170413695455714       0.406282207390331      -7.327017624568823E-002
  -1.23310178814466      -7.724116978138253E-002 -0.392149851611491     
 -0.544236769845821       2.182654804362020E-002 -4.508810456064224E-002
 -0.677995577818050      -3.354209510899332E-002 -0.223509172904879     
 -2.111721137321047E-002 -0.691142391231242        3.17128888034807     
 -0.390272954565256        1.02306110324302      -0.474830564645841     
   1.25466609347792       0.538198216044406      -0.915386550222825     
 -0.676951445230874      -9.824306963937492E-002 -0.211697788387774     
  0.507406661209513        1.26399641142107       0.603245812805218     
  0.931414119371139        1.03134433393712      -0.227361138520184     
  2.964843847897553E-002  -1.08836479861015      -0.229083869294256     
  7.252349325417727E-004 -0.783353974628172      -0.674406736219105     
  0.792814977134221      -0.979439307808542      -0.571638880587101     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.5318454976616        5.91471345797616        14.4552860552374     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.0658961441446        12.6662454015466        2.86767979907741     
**************************************************
     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
--------------------------------------------------
  4.547716727539574E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22384368633751      -0.120759722487434      -0.305954129705668     
  3.414123391387223E-002   7.75383979120693      -3.220654873123037E-002
 -2.800585481740302E-002 -3.061071315060537E-002   8.05333912840243     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.81538064076723        7.13812361502318        4.36052377304765     
   1.57546698878957        7.18610148517069        4.55040632588581     
   5.95383985591468        3.25472711748872        4.01821346270884     
   5.67517804314189        7.11705277954571       0.205153253564602     
   1.84670572152338        3.26472832275720        3.99891739759193     
   1.72993052879654        7.37652247862642       0.560945767908894     
   6.24056599952256        3.28922913774441       6.293875632523908E-002
   2.13199670401604        3.63544676995185       0.117587286225936     
   8.03820742803701        1.38431928296367        5.99900718450178     
   3.80966367935863        1.38565071611406        6.39619853004729     
   7.92267233948836        5.33013332329027        6.12887850362386     
   3.92927581623868        5.16306379787424        6.15412565997716     
   8.12391117158455        1.45930515846147        2.10519486850017     
   3.77112752406605        1.42522489283811        2.34929418432234     
   7.92092756577679        5.27993584116591        2.03263888426803     
   3.82865298070325        5.26330655683007        2.28482091367171     
   7.65556239668676        1.13449710525418        3.92171739370300     
  0.367080296625120        7.29944421706378        6.60703297538133     
   5.96001787640098       0.937510541005200        6.54403431818539     
   4.23743675528154        1.48525208562850        4.35537616738149     
   3.63428301958005        6.95224845540915        5.90509783547683     
   1.77793647155460        1.75551200951411        5.84616865279427     
   7.65467495299452        5.55750865043428        4.15496359189500     
   7.43088368410496        3.21684315240152        5.89641090107703     
   5.91935614358221        5.43568548072507        6.50983018863079     
   4.35402660739762        5.00901226649430        4.18797325158588     
   4.17302045946867        3.28859289908710        6.71048651167728     
   1.89018869708107        4.88892512443671        5.78501943920451     
  0.431337549456041        1.87208422210817       0.531234290136699     
   7.72915223261457        7.22187403832371        1.47902296873960     
   5.50390809524956        1.84202966759065        1.85220964426283     
   3.38604983628279        1.33888477655433       0.224753210203952     
   4.24749352793339        7.07537840655244        2.48564526786772     
   1.87954051929068        1.02688481843718        2.73252339758460     
  0.311410118367594        5.09040974323794       0.320394890767444     
   8.10069459753419        3.43183873862238        2.31509767666399     
   5.90699819443288        4.86130724401332        1.78147788906212     
   3.54543805196733        5.83437443794551       0.408989140861782     
   3.27423980033005        3.42846041295409        2.19854993084795     
   1.58131320316714        5.86312832654337        2.67336353153427     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.228447180052     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.967861488618671       0.275511159929121       1.232603467058889E-002
   1.04781815355886      -0.135472748807602       1.884469184393198E-002
  0.206503161872054       9.961274441444874E-002 -0.380388753984578     
 -0.288265804001340       0.300354547605467       0.716760809034099     
 -0.186048641041826        1.11557953578224        2.13864125610153     
 -0.570608854271189      -4.668529653426443E-002  0.246538769534438     
  0.228446987062374      -0.325412765356208      -0.590663325673572     
 -0.688927874671297       -1.01004199406379       -1.12789686720018     
 -4.026872804529959E-002 -0.174115234865671        1.14041351379846     
 -7.336934883174890E-003 -0.391916326343845       -1.14725602529391     
  0.911726219472063       -1.33383516136438      -3.441696863477938E-002
 -0.818946631448904      -0.450195026420180       0.305453109300687     
 -0.522671650228831       -1.08222645770323       -1.67831968184628     
  0.113410854040933      -0.803419084740951      -0.482457161266107     
  9.080956042865107E-002   1.31708677669816      -8.300838446737739E-002
  0.614633315411825        1.28828482401180       0.373626419690454     
 -0.196777879584883      -0.166885373896709       0.366236039946301     
 -0.915931282251771        1.13197179295739      -0.214939452503588     
  0.948689752990074      -0.148330005717607      -3.383944153270398E-002
 -5.819694180282327E-002  0.680549722768313       0.165901724888318     
  0.374870025173208        1.75245815095430       0.181392233301915     
 -0.818284197326051      -3.465161635421706E-002  0.313601664836035     
 -0.370647495996406       0.159276753013211       0.350196094928717     
  0.643611459401846      -0.458314080381726       7.532799947789105E-002
 -0.405389464562338       0.439964938534265       0.417117132990806     
  0.102131087860053      -0.585832507606696       -1.13799694478505     
  0.150651328549854        1.01734980930359      -7.291697538418733E-002
  0.590740210561363      -0.153336401291855       0.573000538761941     
  -1.04078495833415       0.175770953011005       1.123554918491238E-002
 -0.565932151860393       6.384287501964150E-002  0.560723170274133     
  0.913083909048263      -0.250201834190724       0.218883894387813     
  0.349377023289150      -0.710223532947501       2.132281135858995E-002
  0.551597831758852        1.43045825252347       0.121910752158877     
  0.598243270164682       0.531045523319861       9.822539955562545E-002
  -1.03454266562888       0.257072350554841      -0.935314612396559     
 -4.434886563801282E-002  -1.25191661728211       0.616271072358716     
  0.913258860644123       0.597285067573429      -6.589550926556208E-002
 -0.135578942584278       -1.57091226592102      -0.145182662547993     
  0.189393719616191      -0.219355598139244      -0.367106617200652     
  0.157926208213326       -1.34171132440487      -0.534991258526078     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.4423160366696        4.35153688276661       -12.0538233671187     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.27462942638209        20.0088095100775        11.6614850411536     
**************************************************
     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
--------------------------------------------------
  4.547716727539574E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22412278407378      -0.132804241745132      -0.326735853079413     
  3.420910267116472E-002   7.76077416675915      -4.302333339705708E-002
 -2.799261631835621E-002 -3.059624332281061E-002   8.04953227719095     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.80620947150063        7.13589322940404        4.33304522283260     
   1.56010803522688        7.18555875198415        4.54410825911784     
   5.95000615397575        3.25536877559661        3.99194871893823     
   5.68734274101019        7.10771454227565       0.175439607199860     
   1.84460779902118        3.25807299251901        3.98955494439846     
   1.73490157193437        7.39261209481228       0.533749359228209     
   6.23365880384484        3.29043193518572       3.573864453558206E-002
   2.13550233917089        3.63330760239283       0.121286107822563     
   8.06865005739323        1.37815957687841        5.96473212369960     
   3.79371016865713        1.37601909040432        6.39013678071204     
   7.93013247536343        5.34166211363706        6.09081415118584     
   3.93707969561671        5.16663778512085        6.14355527060342     
   8.13521892892643        1.43568511427929        2.07038860761072     
   3.77544844178715        1.39461413427614        2.31451993549377     
   7.93743742651896        5.28992305253717        1.98457158905148     
   3.85827055887235        5.25946742089655        2.29359245067660     
   7.62418258055765        1.14783026840658        3.88874012542761     
  0.367063019514718        7.32993398299673        6.56589288042401     
   5.89234825584038       0.935926437500333        6.52111672906523     
   4.18354004524689        1.51506153342771        4.28174253256721     
   3.65177330273508        6.96707638427120        5.87039104870427     
   1.75095522890268        1.74866103121170        5.83850235106053     
   7.63778074985618        5.50607125173582        4.09031214070142     
   7.48074338900516        3.22860301403242        5.87706891485887     
   5.89587149094649        5.43483183152568        6.48658912798991     
   4.34689282076064        5.01447651557889        4.20416346029013     
   4.17084054592775        3.26979507540444        6.75442147388692     
   1.88601112482329        4.91247189359714        5.74716795821520     
  0.352186415990667        1.86224681067211       0.482187741666060     
   7.70599932455070        7.22246673500721        1.42019392185406     
   5.47443556585145        1.87086828034818        1.81549133481277     
   3.36886000046931        1.32623346982874       0.322899228091745     
   4.25392157582774        7.09446607826586        2.46260862004129     
   1.89866903571051        1.02549379938732        2.66316845747032     
  0.302703958198397        5.11332966461990       0.308450847906308     
   8.15369175507680        3.45650539597537        2.27331650034338     
   5.94386761227420        4.89653170116115        1.76444855800871     
   3.56701078566331        5.79739208759053       0.372641121877358     
   3.25918597036665        3.42897197169241        2.16994867788857     
   1.61683721771009        5.86932084117106        2.62964517300413     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.154512600217     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.949847238574611       0.383300307404351       8.641206676104012E-002
   1.34045099413578      -0.224051537913620      -0.504737843787972     
  0.366125061759107       1.042476561800772E-002 -0.343963689611057     
 -0.502681992570252       0.443495567742758       0.642907813209520     
  3.954084729020768E-002   1.15371797298571        1.95639730968311     
 -0.438691392542579      -0.359812583309033       0.316372192868441     
  0.375418218337317      -0.397957382355203      -0.562470944194435     
 -0.810231878463885      -0.888914623062670       -1.02662593297472     
 -0.390619093887497       0.188290541306300        1.29165224672461     
  0.100187265320619      -0.472249441476688      -0.837315736341010     
  0.691563331668810       -1.65859158526031      -1.548853446670970E-002
  -1.06940496820602      -0.392722550427668       0.596106559859779     
 -0.697457294121611      -0.733719379309390       -1.80738318088545     
 -2.782781279913550E-002 -0.416899311878902      -0.329339272134072     
  0.189299419270684        1.15779276776957      -2.069141483359657E-002
  0.241108375078787        1.20952770649927      -0.101670152660488     
 -3.609003532229017E-002 -0.272357314683908       0.342756814345098     
  -1.03795450384262       0.937020293331666      -0.128186553459381     
   1.19257824812017      -0.158874374403748      -0.168402380054202     
  7.655950425075819E-002  0.622247870938548       0.145884434142793     
  0.172285256113105        1.56037722409994       0.190588240185454     
 -0.553611470136673      -4.782027419573291E-002  0.326577570470592     
 -0.294321354381155       0.524904341263983       0.376849352974237     
  0.364344824744233      -0.597463418131059      -6.930029419367383E-002
  1.826742842509423E-002  0.367411998935661       0.306582213907402     
  0.258598723353427      -0.699468697727401       -1.56535820748992     
 -5.763114382419483E-002   1.27742647423547      -0.363744415721675     
  0.624166910240772      -0.141394704986568       0.642393128723943     
 -0.779434262268967       0.168128432222783       0.148846869887146     
 -0.192797700551884       9.279599593574784E-003  0.797117420528827     
   1.43792311205515      -0.180958144909729       0.281138456239855     
  0.266437138566252      -0.655227267789292      -0.582055359561085     
  0.594657263717098        1.14149310076097       0.124267167856165     
 -7.178730582620584E-002  0.365408845008758       0.528607255042648     
 -0.974354620826475       0.319100162859285      -0.793862113174179     
 -0.187307091131895       -1.58877127134276       0.456198458928900     
  0.706187929117271       0.404089153041612      -2.129336359000714E-002
 -0.245524616882563       -1.30792195253536       7.776339633575639E-002
  0.368293671318109       1.061052437291892E-002 -8.134193253371549E-002
 -9.997907721134046E-002  -1.08026938598241      -0.324186645873424     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.3383884506305      -0.990734027199307       -13.7822880480128     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.13143772604260        20.4433964579998        12.5699519789273     
**************************************************
     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
--------------------------------------------------
  4.547716727539574E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22465566548561      -0.146411211246858      -0.346832278887285     
  3.427186036058230E-002   7.76783293745269      -5.220555260814236E-002
 -2.797657937141458E-002 -3.057871476009495E-002   8.04492070674826     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.79476714608749        7.13365767762289        4.30854186646233     
   1.54600884242777        7.18453116869442        4.53893406660766     
   5.94808724095152        3.25542210356790        3.96623682990798     
   5.70035153283153        7.09829839061056       0.149705937919472     
   1.84317254209662        3.25296409151267        3.98369061802021     
   1.73873800723908        7.40804729260403       0.509898525660342     
   6.22880392416464        3.28916476059040       7.824687588746113E-003
   2.13656931911221        3.63005283867950       0.124175383875706     
   8.09553634823087        1.36944764984823        5.93340459076092     
   3.77876023884169        1.36487715166376        6.37755451598765     
   7.94015971564928        5.34318741862948        6.05257751024347     
   3.94024846030386        5.16861239457044        6.13617362721882     
   8.14423929535712        1.40704794435531        2.03007813246813     
   3.78002037440864        1.36195120359722        2.27751770864625     
   7.95777157165945        5.30072310384436        1.93673592151280     
   3.89038255698123        5.26122242035382        2.30567700059846     
   7.59372105216163        1.15514353455609        3.86369023988713     
  0.347717187584036        7.36661447558468        6.52885347981091     
   5.83082888141232       0.931769675511620        6.49373241603614     
   4.13054290420357        1.55057058066932        4.20653069762736     
   3.66995387617158        7.00749331924429        5.83819915993439     
   1.72847702790906        1.73658220376267        5.83421602675442     
   7.61693649918695        5.45986143111010        4.03566566989514     
   7.53599746931122        3.24127872247500        5.85672720657768     
   5.87324573791591        5.43181822028627        6.46352410588872     
   4.33795811152766        5.01362391471536        4.20590769622387     
   4.16640899340474        3.26896683082334        6.79216868241905     
   1.89697291655940        4.93454627068003        5.72243300984626     
  0.263278301524219        1.85705838616832       0.433313894664428     
   7.67609331727819        7.22107839070927        1.37275926412230     
   5.46149707305463        1.89628432164253        1.78327588118938     
   3.35124780906351        1.30236090509361       0.418023344219348     
   4.27032155717308        7.12591499504706        2.44450090374640     
   1.91379549634769        1.02816187213012        2.60581994449541     
  0.280100142969858        5.14042158948842       0.282093690098272     
   8.20304140633035        3.45711534175417        2.23572217220470     
   5.98909778694287        4.94115087000359        1.74596586538823     
   3.58604486792868        5.73872111514636       0.334036838668513     
   3.24705049157666        3.42954210364362        2.14007699664115     
   1.65280617837455        5.86522798835604        2.58304939899488     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.078748223008     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.849572898707981       0.522746172516176       0.154060712345989     
   1.58513825976284      -0.305098989415561      -0.955363903528356     
  0.476749138676635      -0.165701705392061      -0.382543748862266     
 -0.726917261310429       0.517817930820836       0.569472429114825     
  0.275691311788097        1.13638138432756        1.65808206354591     
 -0.352070575507583      -0.665403947533861       0.352053351655473     
  0.514925885256928      -0.384243174184529      -0.439093999946887     
 -0.928365909718037      -0.706485068088173      -0.839258894325779     
 -0.817664674532461       0.576775387797075        1.38115071480643     
  0.315949929600984      -0.465655251991977      -0.773213506380024     
  0.462999685647093       -1.83591775137773      -2.910366571256618E-002
  -1.21986795832279      -6.205979289255036E-002  0.760164127962555     
 -0.956139041747997      -0.420115117134481       -1.70499187849728     
  2.037637603534272E-002  0.129040942610141       0.300792854846903     
  0.169737232549272       0.773671454915062       9.361086803560772E-002
 -0.173429324463852       0.965240626190555      -0.664772656160720     
  0.142514217210302      -0.360891477615073       0.287262440849616     
  -1.06250872641275       0.614715017443225      -3.083536303876652E-002
   1.11917608927050      -3.146110099443335E-002 -0.209372112571471     
  0.298429705005339       0.589539037580091      -0.139154430515195     
 -4.175732353065206E-002   1.08053591638633       0.210360593527998     
  1.805762664688165E-002 -3.418629120178795E-002  0.362591608037275     
 -0.126271436208300       0.812721249395442       0.520293456298920     
  0.119054294160145      -0.740847931571232      -0.193388620389034     
  0.277357444681823       0.298083084875765       0.178421138049651     
  0.359130853508614      -0.687590451272893       -1.70308231443298     
 -0.286087400603662        1.07718796817724      -0.643478400781010     
  0.640458642853612      -7.183784189504838E-002  0.665722292272233     
 -0.439236884711677       8.675457221044071E-002  0.243787052034490     
  0.287929482334112       5.439962431410033E-002  0.968839739473524     
   1.67840196483127      -0.131424328814628       0.280533451388271     
  0.102555959577761      -0.616463992063650       -1.13023597145465     
  0.522400392180594       0.890770384041249       3.969715670332351E-003
 -0.691129011084456       0.171870129662211       0.892144083333796     
 -0.777323415141680       0.307962380636846      -0.676806216283828     
 -0.302281388423281       -1.57277763305070       0.252290209713142     
  0.463130132885080       0.156531697758635      -4.115687678089631E-002
 -0.322594516791648      -0.852729500344037       0.318205239211304     
  0.558560523317717       9.194721757718205E-002  0.209578975419947     
 -0.331080917389256      -0.757267424995662      -9.832550162582994E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.1357710627681       -10.2613212264548       -5.19199005728851     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.23195263482641        19.5218311397769        11.6658169845953     
**************************************************
     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
--------------------------------------------------
  4.745900827964047E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22423362523936      -0.158491661265158      -0.365376348581767     
  3.432905929861886E-002   7.77421797754394      -6.063596334400370E-002
 -2.795638572002103E-002 -3.055664287283351E-002   8.03911383800674     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.78088108254606        7.13303406036954        4.28552601832429     
   1.53403491727426        7.18312371606269        4.53316316133756     
   5.94736910725822        3.25521459935648        3.94040812697266     
   5.71247700739500        7.09082235488347       0.127552748973706     
   1.84205429952226        3.24957699841849        3.98074622550751     
   1.74083125445618        7.42200918592486       0.487406952650512     
   6.22520948904222        3.28861299314923      -2.151599564992664E-002
   2.13518101212997        3.62647377419686       0.127370815636005     
   8.11461858170986        1.36421480414866        5.90881166747807     
   3.76723732248287        1.35291589537609        6.36040638301324     
   7.94986169001397        5.33595371465827        6.01607626627584     
   3.93719476855543        5.16953783187038        6.13443530860080     
   8.14795475797493        1.37904778252707        1.98412781341365     
   3.78574097506524        1.33038628616415        2.24297747600516     
   7.97838044906156        5.31484098669786        1.89001758182847     
   3.92215371946756        5.26623128777095        2.31532193784205     
   7.56824891303070        1.16081497790948        3.84944441971497     
  0.314151789340567        7.40425401615859        6.49171221313239     
   5.77925965094843       0.930151485179373        6.45771396009563     
   4.08302288579112        1.59248194545076        4.13257566515539     
   3.69070536126186        7.06600896399085        5.81113098825415     
   1.72021814228943        1.72229798589059        5.83627743864444     
   7.59325387315953        5.42245741518279        3.99306348076690     
   7.59135759038392        3.25024346339355        5.83225236417990     
   5.85164363668613        5.43156212984593        6.43866225874399     
   4.32775703411922        5.00333524897900        4.19281697539207     
   4.15743504992208        3.28672909600161        6.81971233433342     
   1.91616021910629        4.95735713827114        5.70820568010501     
  0.175103442550187        1.85836668709505       0.383809615796405     
   7.65191848154449        7.21986193456130        1.34241518190977     
   5.46617998592842        1.92161544960899        1.75443299438432     
   3.33306029529814        1.27447080104388       0.494870191983847     
   4.29517206374071        7.16904879886600        2.43421889656629     
   1.92171819278575        1.02827304633217        2.56036819490586     
  0.244650038816862        5.17432919510513       0.244439249191719     
  2.631153172304369E-002   3.59484503650248        2.56660285492258     
   6.04083301082140        4.99218156903377        1.73057977380221     
   3.60007947894429        5.66703179032676       0.298507268475534     
   3.24452947408219        3.43534669432048        2.11104045838554     
   1.68591805877865        5.84850053516102        2.53774048703433     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.905229607706     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.591976147974173       0.585071594855534       0.267433078575505     
   1.71605439134509      -0.337934290970323       -1.27549678204265     
  0.602119370690046      -0.285440709384278      -0.441332036324680     
 -0.867835809455650       0.520139616733269       0.475661493108114     
  0.506503970999144        1.07245365935102        1.33714089619070     
 -0.436968080847558       -1.05747812576641       0.320817930375470     
  0.627745119808682      -0.274076599070052      -0.281833972784689     
  -1.06088491674440      -0.453239930303608      -0.661884624984036     
  -1.27450383858007       0.899213018290012        1.33852957242622     
  0.469440140852069      -0.279574071033528      -0.841533550849040     
  0.260090824938345       -1.86183128139382      -0.142515812241330     
  -1.21579313253888       0.271665710505663       0.648797701327951     
  -1.25015184575780      -0.115179769439913       -1.35942229947326     
  0.302653409797832       0.795851418344155        1.44491851555940     
  0.154884183610555       0.245851414022262       0.308287130952280     
 -0.548735286065708       0.719456653590114       -1.19540851250135     
  0.308234581913934      -0.431941813045861       0.179596519953632     
 -0.984656686101212       0.149381312705090       0.109704730409229     
  0.911375057321732       0.131012189360443      -0.114433204937298     
  0.491000634907018       0.538497199535219       0.251643255362253     
 -0.329309711937052       0.567359689528661       0.228647997374164     
  0.689037587029429      -1.591850151130062E-002  0.365141726736663     
  7.244304895979725E-002   1.00555019042800       0.776824345871201     
 -0.106730043832527      -0.759478112290262      -0.275097079183701     
  0.380669234655004       0.230459886945116       8.564048609571581E-002
  0.418223042908478      -0.549667546416841       -1.59508438131615     
 -0.456899940653782       0.494013454611247      -0.832208186441882     
  0.640374208865732       8.748998368375564E-003  0.673169431293430     
 -7.328950751126256E-002 -5.069576889580628E-002  0.304711043391223     
  0.717315484775908       0.233372542955223        1.00781893560348     
   1.55186547758112      -0.199980269089594       0.291554755391365     
  3.829100149492906E-002 -0.535872748079403       -2.68964147045236     
  0.384952905975521       0.465021906931805      -0.224464958577576     
  -1.04467091856956       3.839359780890990E-003   1.12981789419624     
 -0.489533161856793       0.240278146572141      -0.583922835709431     
 -0.437475442205027       -1.34413640662442       9.424784401129146E-003
  0.121496186831979      -0.127113355020425      -0.145993908306749     
 -0.336543940562282      -0.229292095882412       0.611914779915477     
  0.642907585649076       9.341142168779708E-002  0.433124805841966     
 -0.505901449166392      -0.392461743629369       7.164189263272995E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.6232956442201       -14.6702358799479        5.50751315805166     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.4071732762566        17.9440488958530        13.0105309869130     
**************************************************
     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
--------------------------------------------------
  4.745900827964047E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22165349238365      -0.170747552715521      -0.381952011776723     
  3.438145723303017E-002   7.78028050007642      -6.808813563487259E-002
 -2.793479616673235E-002 -3.053304524915718E-002   8.03290556493661     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.76640861186580        7.13233433811785        4.26288710162653     
   1.52365227492309        7.18011325339990        4.52586621879361     
   5.94688647838233        3.25386900557105        3.91608990114399     
   5.72261433548911        7.08474159865826       0.109080440980921     
   1.84120387696884        3.24799517872113        3.98039895503630     
   1.74116723045063        7.43501077116263       0.465730020583135     
   6.22258780340972        3.28760135601528      -5.005362946976950E-002
   2.13246267748331        3.62228938670552       0.130267966952725     
   8.12339371564336        1.36119623656329        5.89037492420650     
   3.75934452684615        1.34126392243500        6.33889328000103     
   7.95787105983543        5.32164663693713        5.97824209693593     
   3.92654828841261        5.17093330598784        6.13539027285211     
   8.14260965197299        1.35052235213323        1.93540843642637     
   3.79459914300845        1.30437270694099        2.21533598624678     
   7.99594265851748        5.32961270324723        1.84542947708970     
   3.95151333163949        5.27213256347093        2.32122133603346     
   7.55510436187883        1.15807773186395        3.84435747929007     
  0.270014300856582        7.43635316420443        6.45991971774512     
   5.73699990962226       0.931310538273933        6.41351077794848     
   4.04291949322786        1.64063697626813        4.06559077490075     
   3.70643442475950        7.13569755985386        5.79150133236749     
   1.73623165527861        1.70763145395682        5.84745504590908     
   7.56866783405877        5.39862221521054        3.96666269276676     
   7.64011044607330        3.25090357154894        5.80186494378658     
   5.83342053348545        5.43366653049066        6.40729845847375     
   4.31968253402804        4.98724623778699        4.17049839681124     
   4.14242631858876        3.31116551304811        6.83514388831868     
   1.94556924108808        4.97946087510700        5.70853839150779     
  9.069819893797566E-002   1.85785439727412       0.338601259586030     
   7.63716147757185        7.22145359779147        1.32776721078076     
   5.48737438595549        1.94493599167065        1.73017666224312     
   3.31399363302374        1.24169434165273       0.532425245720737     
   4.32749360286702        7.21626784944969        2.42833014684951     
   1.91460135776984        1.02330417255829        2.53716487293464     
  0.201366809013672        5.21169099373908       0.198866240915075     
  6.883069493100602E-002   3.56845411232027        2.55436152676486     
   6.09430463671544        5.04140236265309        1.71895346883209     
   3.61103063899575        5.59541112492733       0.265177218729422     
   3.24724113571809        3.44438800614884        2.08393312703632     
   1.70982771436911        5.82506756800765        2.49500898608539     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.679579263182     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.162747039644263       0.615517271345672       0.412176087899890     
   1.66217008500201      -0.205164985102157       -1.45657029072852     
  0.781030556032736      -0.394468346065478      -0.509460437051765     
 -0.847625322268715       0.492296951367242       0.399064451413602     
  0.677490587455340       0.904765233593067        1.03040960860561     
 -0.652588130048217       -1.40013718804569       0.284902466847148     
  0.730290115032101      -0.145191945905180      -0.128601648896162     
  -1.20698192183736      -0.262358326004182      -0.475394068616959     
  -1.64337412821249        1.09104759978710        1.15228753932772     
  0.658058514603483      -2.987626586040912E-002 -0.950754464273107     
  4.956805589195118E-002  -1.78643062182961      -0.290045737893818     
 -0.990272563155168       0.517995826649097       0.279190894180813     
  -1.45778127227209       0.160131107880392      -0.866580354975960     
  0.502684177121493        1.48457446679725        2.43093983493095     
  0.243584370506236      -0.268119936243503       0.566054855833555     
 -0.892738852630170       0.498795384002693       -1.71498036112088     
  0.393681564831274      -0.466338126241248       0.131662861103093     
 -0.829687715529175      -0.425046415114383       0.206914789908355     
  0.387864481774084       0.349495590728818       8.312396009375018E-002
  0.673753338346081       0.471392136504527       0.788323416682023     
 -0.639065988257713       0.381782927549130       0.222449802502516     
   1.47558942416531      -1.808565693577405E-002  0.334825397514133     
  0.270064594572157        1.07482082957257        1.00550964093663     
 -0.300587543074596      -0.541162820908446      -0.312682059359455     
  0.224761105011439       0.164994628308525       6.297710857393560E-002
  0.387317981392956      -0.316291895781067       -1.01784546795554     
 -0.525338211830485      -0.511593915720026      -0.968298122998989     
  0.646335384451679       8.312480594960772E-002  0.641789130430011     
  0.227577781149682      -0.130674535785840       0.286295509104854     
  0.940398212003354       0.429690214286108       0.902301655237615     
   1.18371970254453      -0.344492952786668       0.292404037720659     
  7.486511532794154E-002 -0.385476155362614       -4.01963165283582     
  0.205036920327090      -0.103820951582811      -0.481808560505697     
 -0.968214892152693      -0.112684935067330        1.15501111852765     
 -0.207457328192262       0.127088326644618      -0.440732894158677     
 -0.580345571529938       -1.01910028780643      -0.229746725555784     
 -0.343829026878956      -0.398855757589025      -0.302770515924839     
 -0.258523992040249       0.396694638553519       0.748759304838915     
  0.668005306500901       5.252372692228455E-002  0.573656736494439     
 -0.567623464169634      -5.079740066117174E-002  0.193947360126194     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.2538871456932       -14.0090268500882        15.1802811899895     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.3394918923242        13.5125615716961        14.8688143373704     
**************************************************
     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
--------------------------------------------------
  4.745900827964047E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22109139449435      -0.185294229977237      -0.397598638898625     
  3.443538769454551E-002   7.78618311193281      -7.618590893191783E-002
 -2.792024178487624E-002 -3.051713714669358E-002   8.02872031961432     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.75411652761918        7.13131200458443        4.24124818705991     
   1.51606210492160        7.17543284301619        4.51627606357954     
   5.94946611209448        3.25013826153850        3.89321402952875     
   5.73243817501138        7.07931660736411       9.052735678108167E-002
   1.84155175386168        3.24731922459666        3.98300976844378     
   1.74041551999375        7.44484060876916       0.442152892290258     
   6.22325785619666        3.28434440560846      -7.826910379914007E-002
   2.12710955023902        3.61675846900169       0.132787368091999     
   8.12506911667658        1.36049163415219        5.87987451165021     
   3.75511659249121        1.32894915884087        6.31483544928098     
   7.96692700112935        5.29820130577172        5.93942815311021     
   3.91064129978959        5.17481969780547        6.13829629645361     
   8.13361422614933        1.32075647672851        1.88588650605337     
   3.80660879362632        1.28363495091374        2.19923978838460     
   8.01464001371006        5.34027119235504        1.80328530818171     
   3.97781331916201        5.27943359326010        2.32030922243487     
   7.55312213603319        1.14145845445253        3.84284891145817     
  0.217380584771260        7.45504113075855        6.43444475090475     
   5.69669429641494       0.939160249979344        6.36896720095240     
   4.01698097127860        1.69491801695055        4.01639557401902     
   3.71867047818956        7.20808385959614        5.77634228303094     
   1.78112546320003        1.69012654033665        5.86791914616555     
   7.55089321321998        5.38821231393092        3.96016584583058     
   7.68490048317265        3.24891726878386        5.76653630217978     
   5.82118654509185        5.43259631632558        6.37296750383396     
   4.31672961046302        4.96298906762597        4.14292710019841     
   4.12434307120355        3.33014326759880        6.83801643494733     
   1.98102682279510        5.00465049032602        5.71583405502636     
  1.542176309302521E-002   1.85173371505776       0.300159398557633     
   7.63982925387857        7.22560812654173        1.32884780839232     
   5.52576899608393        1.96310113550454        1.71252931065597     
   3.29420384559137        1.20544069086644       0.514562119959763     
   4.36482697748702        7.25929633040364        2.41706815556164     
   1.89290876032838        1.01343855109842        2.53509390214388     
  0.155735607968123        5.25117646684191       0.147596842365223     
  0.102968315204985        3.53096877753119        2.53933055217358     
   6.14057748459045        5.08648135486034        1.69871442518327     
   3.61911143532894        5.52777645361796       0.233471259272915     
   3.25758173637457        3.45481638445517        2.06243020928898     
   1.72276646573212        5.80434336943105        2.45664567105643     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.724609863137     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.339447724925325       0.607363936591375       0.576326123928651     
   1.41488815503029       6.451219072886795E-002  -1.47495986335064     
  0.930652416818314      -0.489130092289030      -0.551561422039175     
 -0.681687070198873       0.444675836933436       0.348014375962383     
  0.817329033831413       0.684987668020605       0.764893282907286     
 -0.903201217990880       -1.60660545032269       0.242040196012302     
  0.705112208477154      -2.881292820067671E-002 -5.297872216396452E-002
  -1.23553288925063      -0.227232499998068      -0.310772780161186     
  -1.71099628113499        1.04027258330607       0.799246678978475     
  0.826247309606638       0.244569414358736       -1.00419211305629     
 -0.209069247492324       -1.55766372161488      -0.463473504447858     
 -0.572309530229064       0.603574447588131      -0.189266746378606     
  -1.53700808601480       0.401486456476960      -0.314460058479656     
  0.303573717867395        2.19820538038695        2.18315665719009     
  0.326182250305974      -0.634726805237915       0.755435561108271     
  -1.14367625620370       0.303046022775624       -2.15692363260852     
  0.444250443796735      -0.419538544716901       0.214671747173423     
 -0.610887123676679      -0.961347150818627       0.229347323889967     
 -0.294354889115554       0.570371243267628       0.313308079442351     
  0.798209562812334       0.314607221354257        1.08900669125039     
 -0.912020807277218       0.366476375034984       0.184400098391658     
   2.07100324886248      -8.005463326381469E-002  0.294058666270667     
  0.461521517506946        1.00141414574979       0.946580267625471     
 -0.445054355747791      -0.140994789662609      -0.313958204027228     
 -1.174356614285209E-002  0.187194804642989       0.121870703549061     
  0.285808616724543      -1.472569355113131E-002 -0.108414484454294     
 -0.486813575156254       -1.57880797407131       -1.01747042200269     
  0.502474803634406       0.111964209888775       0.546725296251803     
  0.410638468517561      -0.143735771387383       0.172019071649832     
  0.925945177307416       0.428526208185793       0.676222365239039     
  0.713257613127025      -0.505367315511951       0.294559808507331     
  0.416370665514134      -0.155847424914380       -3.78520120839492     
  3.843227186836418E-002 -0.782953803642481      -0.655075371551667     
 -0.527286081218400      -0.169394878333862       0.975672852950883     
  6.684777298856871E-002 -5.110303068556648E-002 -4.497475863715617E-002
 -0.697124551140068      -0.569784064571709      -0.403066483184574     
 -0.764452741337276      -0.625359830587821      -0.393212387643079     
 -0.135626503059648       0.992176678452035       0.645741448707705     
  0.594326653464757      -2.162790253653624E-002  0.602432598701072     
 -0.528561120803597       0.182010875032242       0.275955469318496     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.3577379865727       -8.26084164573326        15.5124770578278     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.4305518767829        7.38235985740678        16.6810322283096     
**************************************************
     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
--------------------------------------------------
  4.745900827964047E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22085663152208      -0.199808936081884      -0.412253974760704     
  3.448239768937134E-002   7.79115430402096      -8.346519142079600E-002
 -2.790810467975775E-002 -3.050387115486120E-002   8.02523018428584     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.74417665151663        7.13001065032070        4.22216984723805     
   1.51177630902507        7.16962421399103        4.50474403206161     
   5.95538041587259        3.24558753886887        3.87148852659874     
   5.74016111378208        7.07430965728242       7.405188185178788E-002
   1.84359788030729        3.24792070233515        3.98860353053277     
   1.73792012146232        7.45118996073422       0.418814264806006     
   6.22472090428651        3.28127923687664      -0.105436580740647     
   2.11995241574874        3.61073045622284       0.137014479392933     
   8.11937405541241        1.36473477496855        5.87403165809518     
   3.75539361926002        1.31810119949277        6.28929231112010     
   7.97405003490440        5.26868175681417        5.90020237700419     
   3.89153167146487        5.18039835656151        6.14083802398197     
   8.11806839833558        1.29196601315806        1.83377188985211     
   3.82066731081039        1.27047025423332        2.19413527455154     
   8.03563237667201        5.34828990767185        1.76573207592205     
   4.00147989223656        5.28707483628694        2.31158716259372     
   7.55825632573010        1.11616404852403        3.84614366109145     
  0.159320720568942        7.45472906010022        6.41837935026178     
   5.65342201833894       0.952681020167623        6.32969442225595     
   4.00199395889154        1.75579198891229        3.99643911532874     
   3.71775630752863        7.27510232872423        5.76592721098279     
   1.85588873134540        1.66832653595063        5.89085352570624     
   7.53796017152889        5.39081774013764        3.97565875905824     
   7.72647669435298        3.24813452470854        5.73135222482608     
   5.81083003360748        5.43210124306655        6.33903573975444     
   4.31363751745997        4.93971176625476        4.11934051600349     
   4.10179842986444        3.33240361590281        6.82485082625449     
   2.01800976111503        5.03221074997475        5.73124039589421     
   8.17256331996085        1.64073119873613      -0.143023661428584     
   7.66257185029346        7.23560513444340        1.34524826283882     
   5.57517171906131        1.97684748152983        1.70438862816979     
   3.27911480686598        1.16579988742481       0.443371823994478     
   4.40411646141230        7.28849152543934        2.40053950069421     
   1.86237029627215        1.00143694255077        2.54913779927529     
  0.108766329886463        5.29056617353436       9.998015314319560E-002
  0.130251776070911        3.48076525474839        2.51874904593052     
   6.17730299925880        5.12270894323224        1.66873509562639     
   3.62275353409455        5.47457290284090       0.210475694283750     
   3.27925272820548        3.46240259402934        2.04977269728585     
   1.72967642753636        5.78797689478346        2.41954506508290     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.941301181352     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.707717584877567       0.621993714444738        1.03192568112002     
   1.22782781457403       0.382828157835247       -1.24017591016397     
  0.909474086516780      -0.533528639300704      -0.480772999608819     
 -0.531310489664623       0.480371812670473       4.398978908088431E-002
  0.989517649848307       0.445723444128240       0.718010714582362     
 -0.996940111186654       -1.72667429168583       8.737414948735835E-002
  0.368055152450826       6.962017268013282E-002 -0.177263145389223     
  -1.01380278933482      -0.272974413619906      -0.338864666143815     
  -1.25756111876554       0.557682560818369       0.332044790731608     
  0.776435760100143       0.909676436839087      -0.680055465632206     
 -0.454856274344316       -1.14681956626458      -0.564347984428370     
 -2.642941617827109E-002  0.623843491549847      -0.352844152334712     
  -1.48263379339171       0.672404003408412       0.240073663478534     
 -0.220114586821926        2.78530786044069        1.05176229061466     
  0.308989274899594      -0.865634365855956       0.829821736590364     
  -1.31263404318358       7.652104128843160E-002  -2.37070037777808     
  0.475212015308078      -0.281273287694735       0.189384715385729     
 -0.328909760679451      -0.831793270895074       0.151952727830867     
  0.285900299083769       0.529422700824800       0.455720093425642     
  0.821422112590908       7.445572422364785E-003  0.756199365010054     
  -1.05082672702999      -0.792418899279471      -0.108501026383861     
  0.801443726039364      -4.743797912106045E-003  0.131225771522729     
  0.602009321850746       0.771057133219366       0.507821632206129     
 -0.436627628583087      -6.123327976091832E-002 -0.295370664211670     
 -0.101623719821638       0.220143406235002       0.236118889067712     
  0.222891890502087       0.229428819998796       0.188191025003395     
 -0.289692487281675       -1.61178719345617      -0.930632661898741     
 -2.633193394974048E-002  4.765304991381940E-002  0.340222419443841     
  0.548923399872508      -0.106679869187022       0.209720372115444     
  0.733218920149035       0.407798059004889       0.425593382220675     
  0.279475146479775      -0.666654620085037       0.337461084067824     
  0.985211651808775       0.154046545699305       -1.95846773305779     
 -0.143762526705090       -1.28279631826379      -0.774761688243494     
  3.749507992322568E-002 -0.123987956883712       0.659367300231411     
  0.333916800572842      -0.286136417626882       0.550067843919048     
 -0.756492025642849      -0.265518320367978      -0.505659807560699     
  -1.02111575766799      -0.773293595001788      -0.355764781997086     
 -3.224170171118004E-002   1.45721615099542       0.792637098639657     
  0.493010023190607      -7.965030861613176E-002  0.539833438488840     
 -0.442761062041397       0.255655775251500       0.357886952643557     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.5009274879153       -3.38013063861648        8.78955772671326     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.1179295486282        5.34923707537728        20.3438254193474     
**************************************************
     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
--------------------------------------------------
  4.745900827964047E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94360895902356       0.145702121618687       6.325069414818460E-002
  3.551549508211801E-002   8.09829961433851       7.520997772896720E-003
 -2.779795607400075E-002 -3.038347749431409E-002   7.99355594749824     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.80036994231447        7.77311188655346        4.35096513958272     
   1.72792531853877        7.70091557071455        4.33512858292559     
   5.89265427235996        3.58213955015729        4.19722627757815     
   5.67753405004365        7.67576505872157       0.160283631817005     
   1.74621494662053        3.66498773999689        3.83437078302739     
   1.61496480825962        7.76454834310638       0.225172723522695     
   5.82944445932779        3.94141018284171       0.220378243831129     
   1.84064443809174        3.60684928001707        7.94660750411918     
   7.75809746002363        1.73534186050106        6.30842593157162     
   3.76034838351109        1.82631575065151        6.06325575937306     
   7.84542084549109        5.80692591164651        6.32670500517697     
   3.85081160831247        5.64341347567880        6.10574200617664     
   7.71440440485148        1.67016710039934        2.15329416727368     
   3.80575197104029        1.62733558990924        2.13020698674392     
   7.71194402983152        5.74192825857795        2.15203703050105     
   3.78036425135020        5.70141852278563        2.15142345676415     
   7.62143677676736        1.40265682114783        4.33261556511370     
   7.94272741956803        7.85811070239361        6.47353136347023     
   5.60387205318121        1.50423856183913        6.26054127368446     
   4.10308018907524        2.09820999487552        4.05445950703044     
   3.70185047776380        7.40580185117429        5.60480332021511     
   1.81875549260828        2.00712088215300        5.87010257250283     
   7.59286976259613        6.11226029601283        4.28060279349556     
   7.42810225829768        3.63079422903423        5.95396531492692     
   5.65666050537136        5.81640981450662        6.34474483458210     
   4.05252278658287        5.28734127771938        4.22221688134495     
   4.07230479884035        3.79154073886285        6.54460047362783     
   1.71616963482168        5.21636287448254        5.91850639534998     
  0.252252545711886        1.77728954371484       0.173491573798785     
   7.42636747595672        7.81955877801472        1.65211589211334     
   5.65911962021563        2.18698586781148        1.83283578725408     
   3.41143089177249        1.28979827314153       0.172091276573180     
   4.45904005067250        7.45309244607551        2.23190435049135     
   1.96483743937837        1.44709945157165        2.50894261518575     
  7.780446164621256E-002   5.45969095141328       0.155031264498655     
  5.382482762278357E-002   3.58854408278331        2.30450880526365     
   5.92687430567362        5.27265432450830        2.00839615894305     
   3.63171372374168        6.06269676568037       0.247677022089794     
   3.40837357039324        3.88298860771569        1.77863134651280     
   1.63804988160885        6.25758728839251        2.44156532826684     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.709029325524     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.138628267682878      -0.536895889230705      -0.367964766943911     
 -0.796574759074517       1.132888921564435E-003 -0.827863216848764     
 -0.108845093141557       0.794585262829910      -0.372875827596791     
 -0.981832399014163       0.787004330721516       0.151633292232601     
   1.03559606432814      -0.213182943535395        1.17546783580639     
  0.775813277463366      -0.302798411306203        1.16595146037490     
 -1.109967289667647E-002  -1.51059631209000      -0.842691820299156     
  0.235565164793726      -5.849907443010852E-002 -0.190124702911480     
 -0.401372354130712       0.217411956259226      -0.860580254988942     
 -0.287542709979521      -0.455435619812127       0.493985848507500     
  -1.22165497430674      -0.650837250839021       -2.01356183957313     
  -1.28939934633828       -1.22022702391883      -0.122398594576244     
 -4.050477137679875E-002  0.135473301189949       0.388807281068413     
  0.401471484486044       0.564055297163678      -0.426082458476058     
   1.05766601268842        1.27930780727456        1.41229471237100     
  0.209365646384500       0.210393707882896       0.242175635475519     
 -0.485504891170853      -0.151652482028405       -1.14089240195696     
  0.222158245153035       0.256885906579213       0.174155480768326     
 -0.187235529685148      -0.860029166264285       0.341966280100124     
 -0.459338050787738      -0.839321203759937       0.376441625931114     
 -0.563814222180197        1.60571835713005       0.459883541821549     
   1.55058131381521      -0.179934783902443      -0.246857718726294     
 -0.228238397779559       8.479623382873698E-002  0.217718580546182     
  8.245281112012763E-002  6.030436824034772E-002  0.705588084929807     
   1.53451605937413       0.999733738449300       0.716581142593032     
 -0.284330233165253      -0.448825398955942      -0.932945745763864     
 -0.520856629144637      -6.793432438945232E-002  0.324609119198415     
   1.82659792139296       0.390504230686707       0.141092713970687     
 -0.234952419617950       0.495101280216179      -0.683853870604044     
  6.897948284343172E-002 -0.159884859307901       0.633022800051993     
 -0.210479636200564      -0.670554190340666       0.192830161735832     
  0.306960533455928       0.113840600489468      -0.389337361919492     
 -0.201968905006155        1.61336956536930        1.28152922916620     
 -0.325161942816399      -0.770498902257737       0.326243753540258     
  3.178961126607399E-002 -0.492317860073924      -0.730197988594077     
  0.329234118264978       0.330577652965751       0.266969259753632     
 -0.645800291577304       0.546051042487071       0.372858155899970     
 -0.132235925042895       0.127630852556961       -1.36688506860207     
 -0.636947614229046      -0.394183010602135       0.269528410226950     
  0.429466554927760      -0.650054442004223      -0.275077212806161     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.16151425113840       -21.1784337829420       -41.9549541803239     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.3024162282187        13.9301683312946      -0.180239323453378     
**************************************************
     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
--------------------------------------------------
  4.838406326495690E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94936991901151       0.149509010437469       6.237225149225771E-002
  3.552556096521838E-002   8.09788314522244       4.084379746106152E-003
 -2.781018702714611E-002 -3.039684606316391E-002   7.99707306969331     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.79435788389552        7.78163577566202        4.33898239268103     
   1.72767393810906        7.70653907716270        4.32523013403971     
   5.88278825012898        3.58916425800573        4.20773221833523     
   5.68035135875863        7.68658265895973       0.135551556930197     
   1.73965563184380        3.65658947166659        3.83024918904044     
   1.62345164834522        7.77696767506870       0.207740501889667     
   5.83864403047590        3.93973776389316       0.223828799086785     
   1.84376935876462        3.61999297088712        7.95403328835138     
   7.77887987545852        1.70742289870248        6.31245721213294     
   3.77844732427685        1.83964669060268        6.06216884681652     
   7.85856316300694        5.81720845073546        6.31838993774702     
   3.87347359990370        5.64661860331604        6.11040757155594     
   7.70209794237259        1.67687616940731        2.13025157963080     
   3.80060830267291        1.63032140299586        2.11169071312866     
   7.71830257598188        5.74556736722763        2.13844640346664     
   3.77750552609327        5.66045055099758        2.12872438858725     
   7.59013370246006        1.43550775249723        4.32831827137970     
  2.828978010023283E-002   7.71535299190433        6.43898418902264     
   5.61581501748560        1.48751262595338        6.26000363695537     
   4.07718537124312        2.07727702539980        4.04597696418904     
   3.75238023299718        7.39607479743061        5.58164092731803     
   1.87921684059212        2.01799248301750        5.84446133503782     
   7.58699324078968        6.11528858134106        4.29021674461914     
   7.45350540244794        3.65389679772920        5.95958154549346     
   5.71164199090436        5.80346027176507        6.36054185550465     
   4.06701233102655        5.26549715548803        4.20580465731164     
   4.09411549161475        3.85634843428960        6.54124722252295     
   1.68074789562776        5.21515080912561        5.88848773489345     
  0.300405163699398        1.74392131552387       0.177481256086573     
   7.39505291380647        7.80606805392395        1.71200226235080     
   5.68826008427256        2.20099029182981        1.87642918756811     
   3.42920967232201        1.26726648452715       0.225711972598664     
   4.43923056562001        7.49863625040744        2.26802723911895     
   1.95830487454353        1.45869083922552        2.48280010931489     
  8.135902492652540E-002   5.45300791257576       0.151320567849924     
  9.257234462923891E-002   3.58984923060060        2.33071648682168     
   5.88747979512388        5.28000409815672        2.03866569339897     
   3.58361857663503        6.07290225456614       0.255314487796118     
   3.40037481666542        3.88349186950963        1.79378000737717     
   1.67311223275278        6.27117486958147        2.38806721500183     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.597167636246     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.156672961447369      -0.608437430634925      -0.775073033630462     
 -0.531598533111887      -0.125130541289621       -1.05933564639364     
  3.914041260836513E-002  0.743943832145907      -0.373824147683353     
  -1.01054603633222       0.600383756925614       0.604228357222134     
   1.24144521330537      -0.176473754844118        1.47707763575340     
  0.944457876657885      -0.649762692529212        1.63671338517394     
  0.139216341064518       -1.23027522886914      -0.748960069994145     
  9.739426687727468E-002  5.267832880065856E-002 -0.310775262447212     
 -0.483353597462842        1.00087273766009       -1.05705519448771     
 -0.218011393181419      -0.380193208853414       0.256742071627289     
  -1.57155714251216      -0.853697554673414       -2.00741929917551     
  -1.14085050671657      -0.773359056308482      -0.451750002899659     
  9.831526898655371E-002  2.215958023750661E-002  0.701278956212287     
  0.497502589065251       0.314870235096564       0.183119579512246     
  0.802766855953446        1.33794077873044        1.64448907492419     
  0.473898002509724        1.68308651148634       0.797249500545624     
 -0.121701150315043      -0.316239761431735      -0.973496264109121     
  0.107686435837595       0.293844887913175      -0.113626091533729     
 -0.229500260865256      -0.675336793001999       0.535703838364467     
 -0.213144319485806      -0.638009190122226       0.574267745986945     
 -0.919379789702491        1.79210154810157       0.542476527865952     
  0.992097952722096      -0.288304858501304       3.545270190354058E-003
 -7.940747978728733E-003  0.179021536825871       0.103426680123286     
  3.511993389801763E-002 -0.569525773200677       0.815316069705788     
   1.25024719894077        1.16923033880109       0.878947843444216     
 -0.384712527149437      -0.409122162872506      -0.760052027748064     
 -0.538528783027039       -1.27251370418180       0.549418379960130     
   2.11838591297205       0.435182563713164       0.269102915200393     
 -0.442476415275931       0.717926292975165      -0.764342367864030     
  8.036126249154921E-002  0.137780311074251       0.258273722006382     
 -0.404125752309353      -0.514481752524750      -0.106274916594791     
  0.448428950017308       0.313875697715750       -1.04506229553967     
 -0.281029196378293       0.865597828675464       0.848803101402869     
 -0.371524298516559      -0.812938032189332       0.416524668745167     
  1.523341918517629E-002 -0.529831297340700      -0.739743013526798     
 -0.188005440358519       0.225270684344378      -0.249387925099731     
 -0.121055662297482       0.335488379617606      -1.676460072752131E-002
  0.142569173213453       6.169632507927316E-002  -1.52457380271910     
 -0.627221808842184      -0.857125795806506      -8.007972191171929E-002
  0.111156707710679      -0.632932869253889       6.129457005828343E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.58954709121674       -19.9237465844384       -45.2009870722430     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.3925496739591        12.8396603154552       0.700525130614690     
**************************************************
     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
--------------------------------------------------
  4.838406326495690E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.65730674741519      -9.300900379097120E-002 -8.095284878999748E-002
  3.616907038699730E-002   7.99105525005057      -0.317324325132822     
 -2.805982659870198E-002 -3.066970491156365E-002   8.06885920672229     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.60052553146379        7.16432575895037        3.35045159042259     
   1.78778680900810        7.48406627324362        3.45388925590320     
   5.66196178798306        3.16452269615163        3.85419995463786     
   5.56773941376709        7.14897217874178        7.53725878354648     
   1.78643413783935        3.72201308966380        3.66416513978078     
   1.78267456360109        7.64945542492634        7.73927545842267     
   5.69558073917685        3.26162057625793        7.68726229537181     
   1.81082546134369        3.42107784961745        7.63551230870578     
   7.56575101153817        1.26885317676358        5.74391880767146     
   3.72880842836048        1.36730094416186        5.79856585449157     
   7.53441173192242        5.30618176594471        5.64729476320288     
   3.65284189932990        5.33233249297072        5.45034869333247     
   7.45987078918388        1.35142180153830        1.72552965008409     
   3.62778573407399        1.39743984793930        1.79172188014941     
   7.59756336546984        5.19600053590730        1.45489980626361     
   3.71057970624432        5.26070400059070        1.38524665832880     
 -3.075952317106575E-003   1.51477679587286        3.78431455549767     
   7.24492547972358        7.22178160208920        5.54488618049487     
   5.62579167596690        1.76839320558719        5.56385177455621     
   3.21901434919543        1.71814227537174        3.60633834236002     
   4.12403622847074        7.34880662969229        4.98371445743677     
   1.75339750545408        1.06442672976617        6.11877512798080     
   7.25744916240320        5.17979540704877        3.21458476652092     
  3.369776036505453E-002   3.41826617859509        5.59518738148137     
   5.67361686732152        5.04611077621261        5.86764743713544     
   3.85878998677807        4.99422647760561        3.51509168336132     
   3.53686961197658        3.35706269553096        5.96435892752614     
   1.68816171221046        5.67830510102404        5.01202865446496     
   7.19482497929159        1.22609263405272        7.79597094337417     
  8.934109247735043E-002   7.29699470015960        1.65296283034561     
   5.45035049859765        1.09693950380617        2.12747578326743     
   3.92094591467877       0.920610851677284        7.78411184193960     
   3.41137992269730        7.14500483481465        1.74532308715538     
   1.60857899043354        1.57476202903493        1.30289269722519     
  0.293254695371025        5.23113459250324        7.67821580391204     
   7.16836670309612        3.28274934751112        1.60686740271834     
   5.64801249323231        5.47369532496808       0.997897056877899     
   3.16286917937838        5.68811457485716        7.51127478885831     
   3.93476054253014        3.46685923858314        1.13823250770824     
   1.75421777462509        5.17882944323710        1.93710091105867     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.671212003559     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.779898680846538      -0.364636147412918      -0.191695396590749     
 -0.229500884055217      -2.738980143768775E-002  0.456401227461920     
  0.242436300016633        1.17051742054784       -1.47775576120097     
  0.284527498633018       0.794814006259092       -1.15215309971287     
 -0.943389723425410       -1.83281761322403       0.381057278334362     
 -0.624021978324516       -1.95566292302406      -0.877778654270382     
 -8.041111006942447E-002 -0.138733390639728      -0.551080916828099     
  0.258515880328545       4.184632246054813E-002 -6.640860512252522E-002
  -1.07386827125463      -5.992597526567527E-002 -0.145335799076733     
 -0.473490583837163      -0.448597355201062      -0.631521270802644     
  0.120925459441685       0.372652755349332       -1.36112057627049     
  0.129336172404069       0.986720402945177        1.05602100181601     
  -1.27840947921161      -0.535046045982391       0.254841307740215     
 -0.301552989599045       8.248794594405176E-002  -1.06244478882544     
  -1.02286992054758       0.581054802641746      -0.325953071213021     
 -0.508291637462185        1.52667987481390       0.830667317224608     
  0.464879850982960      -0.698914940603987      -0.410335014185558     
 -0.278903361233073      -0.353140521351722      -0.119921946501266     
 -0.328389736973741       -1.19435716524147       0.648140058490553     
  0.452864767979969      -0.149980757660052       0.276749613320219     
 -0.822864035634197        1.04312713438819       0.725762804789091     
  0.965983502934936       0.234937098031631      -0.310312801597389     
 -0.946841324273973       0.461292737130272        2.17679733573968     
  0.920811932682886        1.01823538140096       0.447478567413303     
 -0.201280810386312      -3.433105320023776E-002  0.356049378483991     
   1.08481962264720      -0.315230634536507       4.495242293906523E-002
 -0.651084555883763      -0.950584678620524       0.204141357963865     
 -1.255733157096087E-002 -0.115988478453217       0.699619056188560     
 -0.326502926169449      -9.479315443565103E-002  8.055679663714621E-002
 -4.074497185730214E-002 -0.311957577901955      -0.596613018573968     
  0.613608434848882      -0.137191428338909       0.103067606093027     
 -9.319732981724706E-002  0.214822948607613        1.26196826432287     
  0.617243060019296       0.907010852227518      -3.938380814535149E-002
   2.72597750330910       0.689843761465904       0.582093405402630     
 -0.324716199927857       0.117593120314352       0.821731606363373     
  0.311234865340072        1.19409154008057      -0.544023569217537     
  0.351157556250306       0.272008718098296       0.265827827127893     
  0.873682923087167      -0.260351321375641      -0.603428218174783     
 -0.796621479429036       -1.27846250341039      -0.161580588416402     
  0.154026438101176      -0.425503641511823       -1.00579855989230     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   47.3786604413448        22.4703080431952        23.5937908481458     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.08218765915064        15.6976396372575        8.48160144283450     
**************************************************
     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
--------------------------------------------------
  4.838406326495690E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.66081277617142      -9.313930050144760E-002 -9.181833006139520E-002
  3.616448706517438E-002   7.99745737837119      -0.307881379473444     
 -2.807665898297192E-002 -3.068810289620204E-002   8.07369951242746     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.58044466467996        7.15439553750365        3.35852614004766     
   1.78258785909761        7.47283377529228        3.48437598109440     
   5.66230082828396        3.16007955832009        3.85321895225245     
   5.54707163464518        7.17216737640721        7.53672196208725     
   1.77391619798429        3.70731790632773        3.65839016664170     
   1.78284633334230        7.65312505996957        7.74119087887277     
   5.70562020317442        3.25896266559756        7.69060015515266     
   1.81098773247922        3.42946065676765        7.62768157541586     
   7.57175049403086        1.29545091330132        5.74830856172760     
   3.72798695834150        1.38048110780889        5.79625887395146     
   7.54760264319246        5.28334457506244        5.64194368444530     
   3.65539798080438        5.31005672361506        5.44131310659032     
   7.48045518663718        1.35038162215911        1.73308667508931     
   3.62145244751377        1.39630003978028        1.79033728957272     
   7.62736496303154        5.18622299488033        1.48584214549008     
   3.69144200452308        5.25373301253519        1.41319758117307     
   7.64239923058459        1.42559100103085        3.73600582408494     
   7.20952089251160        7.23602217120298        5.57144025496507     
   5.62293824069956        1.73899063774412        5.58019869728358     
   3.22123271913053        1.68513619804321        3.63620353509127     
   4.13745902433758        7.40019518172890        4.97141409285712     
   1.77242932990428        1.06825350113471        6.12829643628760     
   7.29738040261372        5.20943007043087        3.20263515525864     
  2.555349489355708E-002   3.42502451103428        5.63066025486250     
   5.69423026559838        5.07317270185983        5.82392529822426     
   3.90893311637780        4.99229107543275        3.49617886432285     
   3.56123073881155        3.40105313760459        5.96597715540561     
   1.66908789355901        5.64964575448083        5.03830012463965     
   7.17516550192753        1.22266555025179        7.78543324141877     
  0.107049359529127        7.31675066553612        1.67512707348733     
   5.43710856939036        1.10932675999356        2.12896036527602     
   3.91193907126394       0.913056275588008        7.78078506811628     
   3.40327088230399        7.16172344096024        1.77253201402702     
   1.64778209432954        1.58603609033708        1.29434299952894     
  0.301772862339144        5.32034262624098        7.69586514556995     
   7.17357579580464        3.29621451720697        1.58028044428128     
   5.66709434150204        5.44960068570002       0.960002672730786     
   3.19255718677301        5.69863694102416        7.47794045525041     
   3.96419705944475        3.46394355841417        1.14843327847088     
   1.76341031093245        5.21278166777063        1.88614856435838     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.585333202194     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.07361434898010      -0.217121305335788      -0.345128641417675     
 -0.313795610466115       0.117692923205425       0.341764317838427     
  0.190626989369167       0.944933523955319       -1.32240992023728     
  0.643544492162573       0.349540277882027       -1.13064144916473     
 -0.670668034652140       -1.55846736098209       0.211292252562407     
 -0.785785992926482       -2.12680389449232      -0.670150360280571     
 -0.168859440360142       0.127706279812584      -0.515517236560885     
  0.211575667893595       0.364416199373137       8.020259647437039E-002
  -1.13934839076302      -0.634831068425306      -4.663443741195637E-002
 -0.346128515136164      -0.487329171632608      -0.569956543628164     
 -0.303393337501047        1.17197674014810      -0.916206776084199     
  0.304674204162852        1.52430047746516        1.11827551720592     
  -1.31195973089350      -0.609800619655861       0.119493540837791     
 -0.215686414530549       4.097455930878563E-002 -0.880485511457020     
  -1.74917349948109        1.20935385787209       -2.08173869832840     
  0.336064604901531        1.69519967388459       0.300250007605897     
  0.608839978962580      -0.507596717502392      -0.572818173265051     
  9.685095833966151E-002 -0.504946171776026      -0.320315296766139     
 -0.678274160281854      -0.710359349778607       0.375964037053510     
  0.284035222395605       0.209892210590953       9.756124525889689E-002
  -1.22139111811700       0.550799097982411       0.941854836861580     
   1.00927024509728       0.399796715789136      -0.408604284014814     
  -1.01021933013053       0.104831092415155        2.90975829963775     
   1.00885548097242       0.888621719450117       0.337675968377472     
 -0.372991663954250      -0.309442879629502       0.358004873882963     
  0.574539358290730      -0.348892485239073       0.322474452509485     
 -0.785922978145109       -1.57345922536113       0.170365548910231     
  0.440040707074255      -0.125797529392444       0.312021442098512     
  4.302221237294882E-003  4.695555263563841E-002  0.172649385511667     
 -4.666445231302930E-002 -0.241718273980280      -0.438458492046983     
  0.612827819668226      -0.137315542704375       0.151285126052755     
 -9.599687342900198E-002  0.394959700831166        1.18880424158016     
  0.669181806224690       0.654587110673172      -0.145995189751639     
   2.36808664576005       0.803244616971269       0.580425553179278     
 -0.107900340591059      -0.413702411684216       0.719313813919842     
  0.591898646852351       0.954618076862223      -0.225253424958946     
  8.036691695785748E-002  0.438296031501535       0.527087410116322     
  0.797049167543138      -0.220174865788336      -0.429922287881263     
  -1.06060014829796       -1.22553698880122      -0.112586302620790     
  0.480217730517765       -1.03768878531367      -0.193848478022071     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   49.1715546589293        14.6420635648368        18.7583920924249     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.17101957107708        15.6988036914214        8.79955138112872     
**************************************************
     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
--------------------------------------------------
  4.838406326495690E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95950445920838       0.163097644509959       4.927760128809284E-002
  3.448007366514227E-002   7.99311311927799       0.173312756974038     
 -2.760134529052462E-002 -3.016857970374933E-002   7.93701872248017     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.63929581623714        7.55780589229224        3.97655269106866     
   1.64207994138477        7.41544482055661        3.98738585832220     
   5.61829096243722        3.40692944987474        3.69761204466851     
   5.83568716925608        7.67062506141360        7.76945295809362     
   1.69633612276409        3.37361827474836        4.02786324659899     
   1.56494480776622        7.36104633669212        7.86712046570054     
   5.67522822093901        3.57484319326512        7.84982226581418     
   1.86704773982333        3.50958936563181       0.282776606957183     
   7.66814968121014        1.66647803386676        5.86861416681680     
   3.60242999319103        1.46212245900792        5.90847980777146     
   7.68006611639139        5.43456120300331        5.91683812346504     
   3.72511620297252        5.49215221541268        5.94409202357376     
   7.66180822387554        1.46058426052888        1.90656339360475     
   3.81081289902358        1.33347400218424        1.93253146094743     
   7.53105983961920        5.54719753032006        2.12274471840022     
   3.78674356921847        5.52126985296575        1.93828659905500     
  0.116972790548580        1.22449626354901        3.74226357569607     
   7.47368819703522        7.47088297163713        5.89870007606704     
   5.57891785702951        1.62599743336992        5.72672317860359     
   3.58880416753950        1.93346875260652        3.96986027051356     
   4.30632836969715        7.33487842273172        5.78803238010046     
   1.74830217910173       0.919070906994503        5.80357134071520     
   7.16035314853519        5.57735900578943        4.00760845521614     
  0.188359184576903        3.44155802378831        5.77151799496205     
   5.65600220865528        5.27385804378812        6.40061305443183     
   4.14937081818727        5.10567354463745        3.92147902436221     
   3.23196087975403        3.56665899500232        6.39181113105030     
   1.87746472546099        5.75461747957393        5.58628755794489     
   7.45116421321804        1.52058829059506        7.92391348665798     
   7.94002519110057        7.25241927108001        1.97144741243010     
   5.85619110294122        1.17287699670905        2.16538667667428     
   3.79803775080318        1.13115244988698        7.75333599331030     
   3.33285299566568        7.70667765270384        2.56278078586222     
   1.63142147529270        1.81229009384835        1.77319317513238     
  9.956746735056672E-002   5.20927912052771        7.90737675247256     
   7.27771893761326        3.59609863013347        2.03447512465609     
   5.71735548476052        5.79198907226099        1.46047234152218     
   3.22943791587304        5.74685738021584       0.198943752041242     
   3.95485554887657        3.29646153193556        1.71689154587893     
   1.44581335814679        5.01479583452261        2.40966423108703     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.200954080705     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.813343296512312       -1.16310282663173        1.14381494448189     
 -0.905986958847381      -0.170350235463863       0.591723045255654     
 -2.989658565481355E-002 -0.227072968923370       0.984337699095801     
 -0.562969419954572      -0.879548707727032      -0.543921466124899     
  0.782089974306001      -0.157806035520387      -0.418772115770411     
  9.057872823826614E-002 -0.184440202350502      -0.244990490370435     
  0.140448507847060      -0.420502597381831       0.417868857276572     
  -1.03632843463082       0.593408326927738      -0.731939977123586     
  0.177041835703614       -1.02276752046558      -0.482229718140039     
  0.627187563546108       0.256439934734546       -1.03134000852125     
  0.235173084147278        1.22727935885472       0.659074598810760     
  0.398015654531012      -0.760506697617761       0.421256040011552     
   2.11203759141393        1.00995986317614       0.299230157368027     
  -1.16498728483711        3.41535932685527      -0.739474897037778     
   1.09765775584606       -2.39555913978827       -1.37405707509986     
 -0.246625370833963      -0.276307068226875        1.73337869580543     
  -1.38262938465942       0.764296746750465       0.680525833432546     
 -0.164600563923775      -0.991631123229674       0.863602153452926     
  0.457685162742263       0.865457981932230       2.852179676863967E-002
  0.157232907984164      -0.606379250462289       0.192937379811283     
  -1.17616881845144       5.333799317466412E-002  0.143294699791811     
  0.340218195222738       8.125093855393065E-002  0.849423351758079     
 -7.419783248402589E-002 -0.189353078739598      -0.408053460027408     
 -0.938090487884160       0.236550861277844       0.402067535403783     
 -0.207541514668144      -0.568230847733960       6.757289395214458E-002
 -0.463797448967978       0.708468040191075       -1.53951886634643     
   1.17458255870819       0.229998970664725      -0.629482987373770     
 -0.514109763203303       0.280936973262679       0.222687972370826     
 -1.856395804267108E-002 -8.387805304921042E-002 -0.741614336261979     
  0.449169506328266        2.56877627950320      -0.217027461225258     
  -1.86233622449404       4.114544894297181E-002 -0.355987405176603     
  7.113349473394473E-002 -0.528345670267041        1.25926471774470     
   1.19296794756018       -2.98203169106390      -0.672621324842484     
  5.046085027076322E-002 -0.979064809687458      -0.129332083501638     
 -0.271792751083690       0.494528521088058      -0.172915425415056     
 -0.605943047678578       0.429393189052084      -0.246935187800203     
 -0.601409176965999       0.150346356882598       0.506077174681103     
 -3.246364424782996E-002  0.269235235599983      -9.155304708243779E-002
  0.743377012554663       0.575976695974571      -0.603268723706959     
   1.17573954816426       0.344983151821690      -0.117606380504809     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.1955933926984        21.0447921873220        12.6628604391284     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.9534168126511       -26.8914442601250       -22.1264402725222     
**************************************************
     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
--------------------------------------------------
  4.838406326495690E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90736405977009      -1.731644298505078E-003 -8.636035471529359E-002
  3.443921188325574E-002   8.03064490526093       0.232714087098619     
 -2.796299933297154E-002 -3.056387162507410E-002   8.04101564287326     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.36064718079329        7.01008516337626        3.48960477373164     
   1.41879776189608        7.76974814609464        3.94715939174637     
   5.36968851774528        3.04887270930876        3.41322809428861     
   5.13014384622200        7.22841784253327        7.72046478457153     
   1.28146968838988        3.59744893344597        3.93264722121464     
   1.27501796183163        7.58981398036661        7.98000536468657     
   5.20121771532671        3.22678647144246        7.59852607901640     
   1.09234537659409        3.47607917433724        7.77686377039073     
   7.10654155197165        1.34953597321579        5.52991932210220     
   3.33504021860650        1.35108289507835        5.39710795480554     
   7.38154601055539        5.45951938589441        5.72005693166271     
   3.32176125502499        5.49495226724843        5.79513212111407     
   7.23225898798455        1.32717171504952        1.51247679708277     
   3.24102261484917        1.38694470764534        1.55478694633366     
   7.37854118325177        5.33204854172530        1.61341928939685     
   3.32109600451938        5.27813966872327        1.60967665725659     
   7.49919402900869        1.79503503313792        3.32521217040609     
   6.98330474960300        7.37153824363316        5.07495453702475     
   5.29858442802344        1.81370136435929        5.04405166835188     
   2.78001601126417        1.79351197529959        3.50856225962969     
   3.54841910179564        7.39564559870882        5.38945804294245     
   1.24903609305716        1.11243408787483        5.93751376748019     
   7.06271678028845        4.94432266547998        3.58703736819783     
   7.60420580796086        3.48680273002015        5.87770312794912     
   5.26744380621704        5.21717968030356        6.25541381159727     
   3.53067332671346        4.84323784013246        3.56086572624898     
   2.98716556436691        3.49007090983728        5.68117612949425     
   1.37719458358756        5.85200037843001        5.63091539172077     
   6.81641199406824       0.990561804446949        7.60399542939401     
   7.76336483681907        7.41781330281527        2.18027130553011     
   5.21920411992539        1.03246651695243        2.05116996212803     
   3.69249661679200        1.07207755040427        7.39020163954174     
   3.29777126866845        7.35430967926915        2.00949882732119     
   1.29669261587084        1.59404634384741        1.04283747804192     
   7.67519890178168        5.73898817807759        7.77804510709386     
   7.04563781440470        3.22278760716378        1.20423820284877     
   5.47048556960920        5.67101011798849        1.34182204314725     
   3.05087220387998        5.78182295537268        7.81034101492852     
   3.43091627082195        3.34615374926890        1.22822928132964     
   1.38300964147065        5.02423411245863        1.91877343106880     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.656018745627     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.372312180726000      -0.255500183732295       0.160412320220461     
 -0.608294277400479      -0.813503739695528       0.185278937378324     
 -0.698710963422032        3.06027624737559       -2.15005454994676     
  0.367711660963912       0.214099815379136      -0.368717823527122     
  0.621405934236527       0.433637709162299      -0.307055506144879     
  0.573287132153049      -0.582200726777552      -0.305204545415301     
 -0.434491423729693      -0.219585793350154      -0.653898031547379     
   1.81379465091335       0.189149342148834       7.636563626129904E-002
   1.37863468814398      -0.386813618276024      -1.721575119636676E-002
 -0.475787877440374       0.973882836758042        1.48631013389227     
  -1.19847629065743       0.443175101827441      -0.721298941700215     
 -0.404550874404928       -1.22054236816641      -0.927756216730667     
  0.270653801496499      -0.360478527777474       1.463707606038129E-002
  0.554033567465822      -0.423202523273824      -0.349592019298525     
  0.166355822774740       0.397614257016843       0.836245478193739     
 -0.344537436579475       0.559499361090882        1.39924794493391     
  0.890693235223611      -0.448045978196557        1.22754529649993     
  0.566639506317009      -0.796223149305420        1.42851112959342     
 -0.161131297139729       -1.62571190753991        2.92906627398565     
  0.531547018637753       -1.19878325878981       0.754168119238314     
  0.710812825219451      -0.498189366257770      -0.383937204648610     
 -0.710426265524379      -9.578878909958047E-002 -0.583395148281506     
 -0.309464776534918       0.262576289266461      -0.417286787156958     
 -0.555067692197105       0.739880860295918       5.071701472482860E-002
  0.226192062424444       0.107110782600024      -0.633738653852590     
  0.670623470946623        1.06758295159065       -1.29539647904357     
 -3.559070133175825E-002  0.432288098110110        1.62028859932839     
 -5.317870291959176E-002 -0.223073531801368      -0.742137124718636     
 -9.298743393597897E-002  3.337354922169178E-002 -0.222674588613208     
 -0.795281181559221       0.780517611100272       -1.01795144341685     
  0.142306055845811       0.475343775621931      -0.922312967738505     
 -0.162420268497888       0.610392805191716      -0.126518604649969     
  -1.03989677326075       0.344186701267104      -9.897729704231831E-002
  0.353123657503480      -0.692954377826333       0.399441329473525     
 -0.459332948604331      -0.246768984248481      -6.729677579424774E-003
 -0.739073333553204       0.245522800982074      -0.781624936996846     
 -0.892847941886925      -0.616322389712678       0.538082519297405     
 -0.147469089890399      -0.225066197382385       0.841202667803536     
  0.998269187302336      -0.311475183128673      -0.668609996281331     
 -0.147448865759481      -0.149483412499181      -0.237501529275082     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.6734873620679       -20.0767908292754        6.23021173972559     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.02616629098811        1.91299597349840        10.9918377875116     
**************************************************
     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
--------------------------------------------------
  4.790636122620599E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90201686210328      -1.195742789758773E-002 -9.412834527415984E-002
  3.453428434798229E-002   8.03829285529222       0.214941814599009     
 -2.794582427849233E-002 -3.054509909806745E-002   8.03607679922066     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.36004934878302        7.01481205760565        3.47132495920247     
   1.41193842079452        7.77120596602915        3.92019934887892     
   5.37053389856545        3.03577232159341        3.39340889025750     
   5.12173074816492        7.23057404921373        7.69010691632456     
   1.27669549558159        3.60947513064725        3.91926183304713     
   1.27335152995312        7.59463864835342        7.92799868006033     
   5.17832289865956        3.20792413941293        7.58109723457080     
   1.10130951060199        3.48766167335528        7.76614275858059     
   7.11408234115123        1.33646310242634        5.49400166810063     
   3.34118752714407        1.36613204212426        5.38178783100888     
   7.36912137580623        5.42986955131000        5.72664503492311     
   3.31406748915202        5.50415931490939        5.78390877844620     
   7.20901796151168        1.32332861289851        1.50864341319767     
   3.21871856223275        1.39774985787820        1.54818850922729     
   7.36913065094137        5.33002672275876        1.58331074109814     
   3.30690807607234        5.28361725336615        1.58363847237312     
   7.52498867972843        1.76529795273369        3.30076283543382     
   6.99010318297570        7.38145209614445        5.10848304146637     
   5.25464349325083        1.83437941316217        5.00671363329605     
   2.81046391159579        1.81122406182482        3.45206425675747     
   3.56500013361699        7.34992658466926        5.37567148258606     
   1.22032189172161        1.13447377578295        5.90496341683401     
   7.07465667658977        4.95852222507320        3.57701313734990     
   7.60253338055239        3.46911325450676        5.84806164531371     
   5.25603546218472        5.22745300051474        6.23333650712177     
   3.54564145066174        4.80311479264429        3.58535967254216     
   3.00016579002949        3.45170160195481        5.62607913226016     
   1.37303094457725        5.86551947484970        5.64022692128651     
   6.78873289601203       0.941152389486686        7.61531975395087     
   7.75101175480185        7.38243180269973        2.13795994067804     
   5.27206911004548        1.03868768127018        1.99968347248317     
   3.67448076474210        1.05932689703379        7.39882267229943     
   3.28680034142791        7.39913043624983        1.97361685804649     
   1.29002342352555        1.57862529277312        1.01104445483038     
   7.63642591083960        5.72668404848753        7.71071480592515     
   7.04755355339823        3.18298590131804        1.23913983242366     
   5.45728431385953        5.68618509319515        1.29990360180271     
   3.04067253891916        5.80570815807281        7.75961544569222     
   3.41352187428159        3.33233116839452        1.25665791348923     
   1.37157236949034        5.00290892764288        1.85969635799267     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.188547887949     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.178192741641232      -0.378219083720450       0.300527316341810     
 -0.565861326576271      -0.786480817451257       0.267602055593588     
 -0.744946766300680        3.61408175799164       -2.41958123819377     
  0.467916673076443       0.209877515747310      -0.495686844408612     
  0.778578315854969       0.362823728594501      -0.328502110392265     
  0.398402732734742      -0.604218582390167      -0.382634143071928     
 -0.374525551371520      -8.940423314393679E-002 -0.670999020987513     
   1.67285381085576       0.101896153159700      -1.379423237531356E-002
  0.883757475737443      -0.285604992925447       0.144105332672751     
 -0.816606127994793       0.669666269237893        1.30708545546418     
  -1.28945476317755       0.691281031026400       -1.08596574178453     
 -0.290952037426417       -1.57718825162012       -1.12446326849610     
  0.559282215966835      -0.780845862636768      -0.320032712162370     
  0.688013274918401      -0.534572875675755      -0.499840328813689     
  2.141272752873087E-002  0.462081376455399       0.746846575845671     
 -6.854055186695998E-002  0.549908827884348        1.40703944926338     
  0.822794657832536      -0.521053633052195        1.13936590168845     
  0.252624521234503      -0.879892416643852       0.970841218478150     
  0.332852682756322       -2.10315344950270        3.38751830743413     
  0.362906558329769       -1.40866338717057       0.969181553441911     
  0.615310046072406       0.363835207557243      -0.575397744613112     
 -0.148820784808160      -0.258447801869055      -0.546898813424435     
 -0.381193991423565       0.260047685278105      -0.296283983344112     
 -0.600100147291144       0.673571008442151       0.205483989758234     
  0.134523107225294      -0.229345888182625      -0.523471488683974     
  0.471870591480661        1.44150662079085       -1.71434979284793     
 -0.198065009921480       0.581857600827839        1.99039093654306     
  0.149229384424337      -0.283942593209371      -0.915528938458776     
  8.140540285456190E-002  0.385625549602615      -0.117534055892348     
 -0.718381455267627        1.16093734282592      -0.817470607998515     
  0.645600135819664       0.241420013687292      -0.789975189000203     
 -0.215008295065899       0.843931600463031      -9.560660350855223E-002
 -0.944268503988195       0.150213449754806       0.121913162936855     
 -0.617889744086528      -0.591119369442121       0.535650545404870     
 -0.274333960566847      -0.333975371138595       0.364150167942683     
 -0.834759252224857       0.419890296414592       -1.12462007293357     
 -0.788468289580634      -0.838747299952618       0.853131328363674     
 -0.215810744410934      -0.455103109448649        1.35698783687960     
   1.09522461039972      -0.162137912102241       -1.07003032727941     
 -0.171836872793926      -7.116661237836988E-002 -0.104677841736482     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.5650159712025       -17.4514905474272        6.62333603144196     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.74823773554773       0.938904585193361        11.7337625524482     
**************************************************
     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
--------------------------------------------------
  4.790636122620599E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89639013625751      -1.979439693807087E-002 -9.921807622299750E-002
  3.461696475581703E-002   8.04414275439923       0.198470037018154     
 -2.792675055411255E-002 -3.052425130356884E-002   8.03059197571067     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.35961023677338        7.01906020592759        3.45670293924783     
   1.40529346471275        7.77029369854408        3.89497846654782     
   5.37040300881519        3.02942375150189        3.37008729364772     
   5.11398525497458        7.23283388594766        7.66131045637627     
   1.27446398464131        3.62046011428238        3.90612222638379     
   1.27265901241620        7.59609605964552        7.87729940871189     
   5.15627288432635        3.19082748166314        7.56413385185478     
   1.11374150506571        3.49869431703270        7.75655619749901     
   7.12566079841077        1.32370137638288        5.46182603398325     
   3.34486795562416        1.38420738326836        5.37216770410422     
   7.35060743371914        5.40581450917570        5.73264075915109     
   3.30384048932705        5.50607342699422        5.76954458486059     
   7.18897624766561        1.31765718979010        1.50593520890392     
   3.19984119670374        1.40905101076746        1.54176520564792     
   7.35928721096851        5.33105966760261        1.56057993242654     
   3.29310001330477        5.29127131282957        1.56770764479406     
   7.56195790114618        1.73524923936082        3.29929052306937     
   6.99983591235392        7.38785603248451        5.15908226924693     
   5.21554455186487        1.82581174564895        5.01775288020299     
   2.84537560429304        1.80764813359387        3.40755731208592     
   3.59140511659985        7.31490124653979        5.35532681992562     
   1.18702803905053        1.15626165986429        5.85648414962464     
   7.08044841052840        4.97837149131826        3.56454326231018     
   7.58839827333139        3.45298059124379        5.81866328971010     
   5.24923953159650        5.23607869455787        6.20558107010420     
   3.56931527673965        4.78863819595379        3.59338908176419     
   3.01230660336871        3.41596719002199        5.60091915203370     
   1.36771646068814        5.87824900734437        5.63557703896462     
   6.75596790206686       0.900828288283458        7.62682199385632     
   7.72750145170998        7.35990753124431        2.08543524651644     
   5.32455859944185        1.05233857240622        1.94109074995293     
   3.65617833080101        1.05791364769284        7.40757573019050     
   3.26343832893620        7.44882754434811        1.94599239181477     
   1.28179672162502        1.55661140673301       0.988906892765999     
   7.59448915020231        5.71224412342351        7.65022069246100     
   7.03406815743418        3.15965342478905        1.25864228986357     
   5.43914034642162        5.69136377706644        1.27311133195377     
   3.02566220066917        5.82179845201235        7.71868764105427     
   3.41108751418014        3.31578285729866        1.27005808297755     
   1.35014113090945        4.97932044215494        1.80204533237437     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.165176591727     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.899534679218572E-002 -0.385772458177535       0.373096082217646     
 -0.478959115039739      -0.753775020819809       0.204896637576311     
 -0.753889438792240        3.35265367388211       -1.88570304778644     
  0.477487653481097       0.199590115394524      -0.585988904462774     
  0.908116144590399       0.223201574754085      -0.308000767888052     
  0.235395141093071      -0.541822296202443      -0.349845048956795     
 -0.314336438250117      -4.886732909704591E-002 -0.720797143587810     
   1.48178777950823      -8.531461111149462E-002 -7.112643090488839E-002
  0.387918519440479      -0.142511449904561       0.245114246735888     
  -1.12332523991727       0.258481051694275        1.19020801013841     
  -1.38511791551288       0.754603556128960       -1.44977756945087     
 -0.137589904916347       -1.73879086787232       -1.15127517751561     
  0.877420213986206       -1.02931540339740      -0.663471876464945     
  0.727113492903600      -0.703873835188094      -0.714103801102567     
 -0.234013775344586       0.488353233785891       0.556758157663998     
  0.195213358857691       0.544046186838650        1.24633630595153     
  0.539144488791001      -0.487228713875189       0.902462590146975     
 -3.487499823400457E-002 -0.705249636862965       0.507296477784529     
   1.19398106915097       -1.81309279197586        2.80803080274646     
  0.161501022016565       -1.29013244067374        1.13764149800203     
  0.467484351229890       0.913117388356747      -0.703175443887387     
  0.198979027190580      -0.393334398664552      -0.377432407564792     
 -0.420822254201693       0.206131726366081      -2.506127975504059E-002
 -0.556875613067017       0.421456187721932       0.346417887923365     
 -0.253777889129959      -0.459448296023281      -0.409772755284058     
  0.282804211030893        1.56277513025523       -1.76193658459255     
 -0.412236428172811       0.846351306375978        2.08182856074777     
  0.642302112191314      -0.329473990874916       -1.05781077729849     
  0.349766978620210       0.696306450373720      -0.134700029585652     
 -0.571873833537768        1.34767671781897      -0.506883145171613     
  0.636152133028244       2.889607216058648E-002 -0.375035869549542     
 -0.299070892060945       0.894682423324044      -3.517428553836874E-003
 -0.783902591086445      -8.392836308102782E-002  0.298780482678679     
  -1.11062893547562      -0.360510459804947       0.495070223866934     
 -6.597536135982139E-002 -0.387783619696804       0.638326714482129     
 -0.794705299984361       0.495684849823597       -1.20126575768838     
 -0.677950948627705      -0.905687764313301        1.05979698120166     
 -0.262066284816419      -0.588373867567905        1.56914913706324     
   1.09747009005998       5.000726568925221E-002  -1.25492680426954     
 -8.224372140028688E-002 -3.551450044985459E-002  8.181363349992198E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.46066230685595       -15.9752705862978        1.28433769252776     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.95014835138450       0.216280338925373        9.22797131711964     
**************************************************
     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
--------------------------------------------------
  4.790636122620599E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80253208652136       0.138133906619782       0.223151199200649     
  3.422684417141116E-002   7.96920240414688       0.216160731620142     
 -2.838759959106860E-002 -3.102796446501470E-002   8.16311332187404     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.11627062611698        7.56569646726944        3.57915160389538     
  0.327906112323078        7.47337525736211        4.03896719866515     
   4.46103128573094        3.42622483843188        3.36942253404563     
   4.12635934910969        7.47525763574397        7.66636692961556     
  0.426539805754852        3.55269954489142        3.93311912115530     
  0.294375965658195        7.55527760382610        8.05779798967397     
   4.05508368209545        3.38781658617427        7.54132366461769     
  0.183268548437708        3.77734385717744        7.68366114859034     
   6.13575081757218        1.52124844349156        5.68142531651447     
   2.15052889728457        1.49852888997241        5.77183959329570     
   6.15081983679309        5.68212711527013        5.71023786932525     
   2.29647255758616        5.50501124516370        5.73259170688536     
   6.17433961224687        1.77462163166791        1.61843886422802     
   2.05504629409238        1.72202484740583        1.60223865180943     
   6.20809228697074        5.66551800561507        1.73570626834085     
   2.17821692341152        5.65664277295997        1.74445374648732     
   6.48245305740906        2.06836896503612        3.59275495303263     
   5.98681398754904        7.43343724373111        5.37309658420403     
   4.33409800103121        2.11556175389423        5.39652245002574     
   2.12110286326279        1.99120737878159        3.48469575582758     
   2.65032180827073        7.60582637657637        5.66696865477280     
  0.225409538511851        1.06246357190675        5.62573479897673     
   6.17498762903284        5.13154458857446        3.59146228281317     
   6.38841719360535        3.75805601418042        6.16455981993865     
   4.22647569696098        5.45743970098444        6.07999714474669     
   2.54407929455895        5.40681877319371        3.78294840345201     
   1.90225654482113        3.45559781235003        6.05714600068131     
  0.337347454785353        5.65588324941673        5.49673578641792     
   5.81902423588606        1.38122327011386        7.74168673119879     
   6.84673262985200        7.46674777573055        2.08651897875001     
   4.26804140974773        1.62109388614982        1.81721909598289     
   2.50693458460251        1.31202286521229        7.93206160018864     
   2.05363633070867        7.46636542379117        2.16370711412693     
  0.218954364539376        1.72267906891001        1.33532376139941     
   6.43866777609018        6.15678758006785        8.00658118365500     
   5.73423528899744        3.97878236816005        1.15304731766866     
   4.43694609706500        6.41145278483542        1.62390428230137     
   2.13638784305358        5.69609619467676        7.94154598753560     
   2.67897755751642        3.75119720297577        1.48214445277074     
  0.125481749171109        4.99833764998902        1.62174527797918     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.292495349735     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.448084023282260E-002  2.546039639587695E-002 -0.100565110913919     
  0.566951739191340       0.652539458026493       -2.23149903454755     
  -1.73619384662067        1.23008234008005       0.311475214508085     
  0.804995347531851      -0.540247360019846       0.906960056854415     
 -0.365394483951293       0.427211863440281       -1.02739212076371     
  2.989287701770355E-002  0.256360194092091       0.584034425844140     
  0.624603878132652       0.352407838309091       0.865769903199388     
 -0.418468428656639       0.220285158901325        1.04000890972352     
 -0.407654705827527        1.28845799371940       0.269344343963869     
   1.06313357765025       0.615359304414366      -0.581153592526766     
 -0.482670473779969       -2.85135742118869        1.19753576855862     
  0.703460605751355       0.372752195959787       0.452920457902762     
 -0.145828513346158      -0.902456659046537      -0.387209158470653     
   2.45289335690652       0.103014446003857       0.349283122834645     
 -0.151214685858196        1.51318719116589      -0.165768435983006     
   1.22121972526239       -2.16572237269303       0.275565998987177     
 -0.353078115337169      -0.546443300163734       0.607536853815967     
 -0.850927959557975        1.81967743531616      -0.355586834497426     
 -0.476405230455169       -1.09638800344354       0.508248932411005     
 -0.381770619268320      -0.812519034060067       0.644383520189941     
 -0.347082106262997       0.431617725666752      -0.254551196158405     
 -0.432193302070315       0.161109276548149       0.484373688440288     
 -0.750122481053105       0.502301360491007       0.763616945113869     
  0.476986217261705       0.429686956662244      -0.297467578850491     
  8.424095662751275E-003 -0.312139457274307       7.725532259951130E-002
 -0.244437463123381      -0.215843336442570      -0.545644528702753     
 -1.317236511932993E-002 -0.390502138651740      -7.778494898440502E-002
  0.115769656458035      -5.343660977860048E-002  0.148529185244790     
  0.329357453978575      -0.210379479081268      -0.217634640511135     
 -0.482923017161682       0.506144755386411       0.948794234479913     
  0.432368233918143      -0.832122888918214       0.620017559280923     
 -0.566907100622428      -2.723788245402836E-002  -1.23209110792639     
 -0.750364897234553        1.04081243412057      -0.141346178225601     
 -7.128296222288484E-002  0.643685838975201       -1.52338661742614     
 -0.128495970814070      -0.369004881818446      -0.600029108799866     
 -0.325325759897999       -1.42855323039383      -0.214355067088939     
 -0.452762237172452      -0.529178623580127       6.272387273533528E-002
 -0.531844190428089       0.872872205702099      -0.945851389231684     
 -0.373382124456823       0.326667745046225      -0.300470511710636     
   2.36909342550932      -0.514188262745698       8.581440234878886E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.0336843804844        25.3960579043039       -29.8377579983295     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.51307224024232       -1.19352069813939       -23.0839632409057     
**************************************************
     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
--------------------------------------------------
  4.790636122620599E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80387621838773       0.131870687937328       0.220961539081942     
  3.421759180865640E-002   7.97448824960796       0.225537202297653     
 -2.835722731851566E-002 -3.099476723077139E-002   8.15437949772999     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.12345338918092        7.57350894769208        3.59120807140714     
  0.315649656903409        7.46325211557490        4.02610215263836     
   4.46265943388993        3.41191339997338        3.36416795431966     
   4.12715291384951        7.48534054138096        7.66885807584904     
  0.426850209286230        3.55508106984275        3.92039010347398     
  0.285351654186205        7.56870912152492        8.06292731280841     
   4.04216569248838        3.38646180117389        7.54658616676273     
  0.198689637385357        3.80004481336869        7.68921920320013     
   6.11976048040095        1.54391845451050        5.68029707436348     
   2.15567915909578        1.49002695598214        5.74806588514040     
   6.13503085844194        5.66123447776694        5.70398736245911     
   2.30538453243566        5.51055999978121        5.72314685264921     
   6.16545243463711        1.76183142328957        1.61310163034168     
   2.04161025693677        1.71116631341449        1.60974884345012     
   6.20608604407285        5.66614323376693        1.74123572582473     
   2.17617891783412        5.63889020613636        1.74078080037064     
   6.48986469464371        2.10422452594514        3.58312093685480     
   5.99853046855945        7.42249199017321        5.45230814216593     
   4.33591987761119        2.12907592920451        5.42216428251929     
   2.15559645947952        1.99453297283505        3.46903798414310     
   2.62319504330526        7.56037020949563        5.66555833862632     
  0.260591509593023        1.02213105942863        5.64722004438319     
   6.12433396114197        5.13907817366483        3.58857473489653     
   6.41167027914914        3.69769155688270        6.15737394126658     
   4.19779869576307        5.44423909391188        6.07665570480412     
   2.52575632833441        5.41634305862351        3.79801390944272     
   1.89546741174619        3.45962818179455        6.07168994746412     
  0.405968175121633        5.67986087503061        5.50745280367034     
   5.82111019258972        1.40265486454916        7.76572194983393     
   6.85976025129364        7.43324745412302        2.06849374788171     
   4.29389004665497        1.61197887243177        1.79770009770621     
   2.52620161012392        1.30816851442640        7.91233119737955     
   2.04801059148359        7.51429626532528        2.19960907071166     
  0.240862911245026        1.72177219167461        1.34561926505550     
   6.43657953576396        6.14025425537025        8.01973555663394     
   5.73877233132485        4.01368386359176        1.15078196226751     
   4.45630295015183        6.39698693217384        1.64856869208394     
   2.13128212506188        5.69925060946122        7.93786886868387     
   2.67823656551363        3.76513277473328        1.47398789113337     
  0.119947624518961        4.95956089073446        1.59798613367019     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.083433431682     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.186225204136820      -0.120137762444890      -0.198855216399697     
  0.703481926501740       0.875516319430539       -1.89515407224197     
  -1.81531466688845        1.28218270809498       0.270664420617294     
  0.752769243375961      -0.526506716675716       0.935253636438366     
 -0.229755534657448       0.343962089594921      -0.894155449741494     
  0.184559522387102       0.313542844239448       0.261045106912542     
  0.683377867248383       0.265716015528606       0.926600362398371     
 -0.518064653345240      -5.936991509314257E-002  0.892888127973983     
  0.507268493802466       0.984771543367736       0.493179722181387     
   1.06886753011604       0.551544229922712      -0.443326836287588     
 -0.184165641900063       -2.91043909699666        1.19616245535989     
  0.664580843343564       0.265581594200080       0.587709098458718     
  0.491532561042777      -0.680101774686328      -0.543370797412415     
   2.97873829046089      -1.695481168151745E-002 -6.938081224400290E-003
 -4.869915292716158E-002   1.35714477163104      -0.364038640235737     
   1.16899714688693       -1.30932420918169       0.470113362476907     
 -0.440798126017669      -0.769835810252759       0.512671983427243     
 -0.948604481775148        1.72044622357996      -0.546781035214430     
 -0.914464966753936       -1.11064123395585       0.220515914020919     
 -0.541667507693857      -0.638900043550502       0.888664152342465     
  3.069501686009692E-003  0.705285549896714      -0.293279413177368     
 -0.972887572672724       0.281773123225113       0.198936311225458     
 -0.328686339763569       0.589845341569211        1.12421804687652     
  0.415831869809136        1.08043921760655      -0.494860354634303     
  2.910273842474572E-002 -0.390609223058135       7.738150982118062E-002
 -0.143543891819546      -0.330968914934615      -0.907406141681154     
  0.128881642978903      -0.217465112548878      -0.301941139190172     
 -0.508849789089501      -0.321866324193581       0.165135116802574     
  0.326571233422043      -0.362508483284940      -0.181055045724235     
 -0.413234682365879       0.863248054665495        1.29982953857282     
 -5.316749558330506E-002 -0.793650911567598       0.804165992801377     
 -0.628261945299593      -4.860669813000466E-002 -0.924611453911548     
 -0.512608078685090       0.189958282809545      -0.315635404029911     
 -0.687448988938304       0.614112643617021       -1.49505295435438     
 -0.128215360675421      -0.270989237322288      -0.931509130079703     
 -0.631789252044322       -1.93231648821819      -0.267655856080442     
 -0.844210645294083      -0.228938053150590       1.216879126238646E-002
 -0.437274331203548       0.925290395990903      -0.759153170431129     
 -0.359866405863164       0.136995262711664      -0.212252375482228     
   2.34240722285177      -0.303853763280813       0.636635835222057     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.7663478777997        24.6091586359664       -24.5459956628388     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.47966233979356       -2.56077127521864       -23.6813618534550     
**************************************************
     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
--------------------------------------------------
  4.790636122620599E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80600940502859       0.125462722473693       0.217076934507917     
  3.420945748334780E-002   7.98022230923303       0.235159007274695     
 -2.831990800431736E-002 -3.095397680214831E-002   8.14364798836342     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.13064704064824        7.58190837246446        3.60160787680402     
  0.303165245979783        7.45572685814699        4.00965478547917     
   4.46164653393472        3.39874633154258        3.35821645364847     
   4.12936646301572        7.49373953861148        7.67032201854814     
  0.425089471388031        3.55830211478165        3.90428010069549     
  0.276580140282608        7.58332419647296        8.06653694891373     
   4.03197466944549        3.38672557901694        7.55102109521635     
  0.214149186621210        3.82266393812214        7.69425840327605     
   6.10767129478559        1.57129272608257        5.67835479989242     
   2.16509334300928        1.48347778799316        5.72027016895355     
   6.11925250953621        5.62762831488558        5.69953202138945     
   2.31861334231632        5.51837453816640        5.71436924567262     
   6.16033849566893        1.74509295971796        1.60334814303554     
   2.03740425650061        1.69963683153631        1.61501857886130     
   6.20457376499130        5.67557975869838        1.74561774347698     
   2.17844446789070        5.61522954233427        1.73825186482211     
   6.49063743592544        2.12908886646171        3.57668127589972     
   5.99524696346504        7.44380369623346        5.51842584552278     
   4.32259993454196        2.12500393662897        5.44770381733418     
   2.18505629532987        1.99025082459771        3.46784450428297     
   2.59324799198916        7.52838908684595        5.66116859032955     
  0.285019966875418       0.983670966344110        5.67303038917839     
   6.07002788897946        5.15765142019694        3.59375000072095     
   6.44403735655620        3.64899198241280        6.14051716502604     
   4.17463095090593        5.42875652937747        6.07127176747606     
   2.51091035237225        5.42570636839796        3.79671599084621     
   1.89041149959101        3.45854888276109        6.07850950567627     
  0.462396108076552        5.70421636410222        5.51781292562757     
   5.83047005320210        1.42298148381442        7.78614300286113     
   6.86516840939638        7.40416685809156        2.06557028791134     
   4.31412570373353        1.59240334604151        1.78962868167331     
   2.53403097405681        1.30824644784308        7.87383271402989     
   2.03395314001137        7.56518499515404        2.23122936783099     
  0.257593586765932        1.73066399920051        1.33109424237943     
   6.43297704817094        6.11463892315196        8.02541264032195     
   5.73401045931669        4.02269035193785        1.14558570656968     
   4.46922425443417        6.37849442869562        1.67265418966840     
   2.11851012287188        5.71314237745899        7.92345593876961     
   2.68017223864440        3.77958747751770        1.46053657795402     
  0.144200434020910        4.91835602340671        1.58123632386550     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.071381575654     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.340858531853859      -0.357084083011449      -0.136250052221794     
  0.695595700666320       0.814157787296458       -1.35679114443876     
  -1.83137623093831        1.45333889583736       0.220943831308131     
  0.721583147334502      -0.626235496588443       0.821555655632875     
 -9.988738453509903E-002  0.450195907264919      -0.735495099201740     
  0.340834103086840       0.225820423632024      -9.401672164501923E-002
  0.709626287173053       0.321090575075238       0.924913991645801     
 -0.579138981474421      -0.270112173584236       0.640064012446866     
   1.06112182313465       0.591193722125049       0.626798036660646     
  0.917833766064014       0.479332709467679      -0.322487328639505     
 -6.176292739036445E-002  -2.00392339650309        1.08303882326459     
  0.460159186987816       3.528740482940084E-002  0.730840648459013     
  0.964512607341357      -0.385428233814439      -0.553593682610206     
   3.26879578889568      -0.120800398767956      -0.270114052127571     
  0.226805218112163       0.530193371386585      -0.545432187508196     
   1.07716767664911      -0.519145786217356       0.566001260620440     
 -0.438547883483496      -0.913931046320705       0.332151996705176     
 -0.918215365155519        1.24040567237228      -0.615540913729749     
  -1.02456035952778       -1.11590618299781       1.281415138482133E-002
 -0.660378036260648      -0.480361151385409       0.946971235490294     
  0.333936441506333        1.31085921823921      -0.286372172904572     
  -1.16528619615287       0.520458756927718      -4.486971582134472E-002
  6.226251054259726E-002  0.577127496750987        1.16305551388027     
  0.274493209296320        1.15395522559106      -0.633970569055387     
  0.424033333398922      -0.420474277082791       0.165379942459540     
 -5.115647973912939E-002 -0.435982725675270       -1.34173770000452     
  0.243022971149058      -0.399325182718783      -0.538477222277959     
  -1.28044796564596      -0.491975523250901       4.620328433956609E-002
  0.284121156048291      -0.519343534352933      -0.185018645103212     
 -0.314024928328877        1.23514485625035        1.46307656323552     
 -0.372977190830443      -0.751345439689395       0.860259780550039     
 -0.609205339956844      -8.124619081588180E-002 -0.548748487096043     
 -0.277605143233730      -0.421347793360801      -0.488103279029743     
  -1.25211556516265       0.569914063640138       -1.35815237724500     
 -6.932237634346354E-002 -8.377236997649086E-002  -1.02810255883676     
 -0.681730970275756       -1.97435972012889      -0.111247263839947     
  -1.11017559846326       5.086002313135196E-002 -0.121601080270553     
 -0.313023601557781       0.938975862005225      -0.371943751316721     
 -0.261876975613996      -0.229794296519566      -0.128138933240161     
   1.62185209822776       0.117671483292273        1.22020358849984     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   33.7006621628958        19.5604312539124       -18.8190104439001     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.05175968952345       -4.37669319564063       -23.4356418334330     
**************************************************
     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
--------------------------------------------------
  4.873125304186466E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95190696400268       0.256828416468911      -4.355254520628463E-002
  3.510413458467321E-002   8.00735453507361       1.105307114184982E-002
 -2.810949374848523E-002 -3.072399166377563E-002   8.08314144910070     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.33410515496443        7.07873062933169        3.46863501368231     
  0.411666527827140        7.30126770113986        3.48553599913333     
   4.59848476172523        3.23094980562809        3.39740986059206     
   4.68420874256003        7.15421385611538        7.48675601774023     
  0.653974442964103        3.13099920207233        3.65219176103962     
  0.416864707507440        7.16221318602606        7.60654370976264     
   4.29795477564902        3.34372003849044        7.48149292534170     
  0.501747324919948        3.00672432346933        7.74386291374765     
   6.45656461561593        1.47256622571737        5.59452585125119     
   2.38008553372524        1.22029822803096        5.58613072937780     
   6.52148006421740        5.27948980142825        5.47009184478748     
   2.56790154536078        5.14442001584230        5.48193759177778     
   6.46268957244087        1.21815738107257        1.37805362249544     
   2.39533813448841        1.13557575734177        1.51385536840728     
   6.46619177601270        5.42421118374736        1.39721332942609     
   2.45966383833990        5.27379303255511        1.44162012665236     
   6.86703376577705        1.69637971210842        3.79953879653627     
   5.94816288591296        7.07093367988451        5.19365402464298     
   4.69107834244616        1.95787346498816        5.18571228183507     
   2.06342504254419        1.22339114051535        3.45990797132466     
   3.09016169460477        7.47143709707077        5.57516010880581     
  0.527822478248078       0.728377884750644        6.02257114831692     
   6.25840791544130        4.99692728499098        3.37651940673038     
   7.17047344063907        3.51514007945856        5.64454373282991     
   4.56018533299907        4.99730625807572        5.84920317478818     
   2.82000689623795        5.20515106231997        3.53316414498940     
   1.96955620923702        3.11508048420941        5.78538008931758     
  0.620308507054455        5.64894648488641        5.15993109063061     
   6.29765449681988        1.03076205502670        7.55512308054586     
   6.86115625414686        7.39745559631057        1.63425172141976     
   4.60229200233801       0.819074921379968        1.76815098498390     
   2.48796704392114        1.16736393824327        7.68698596583472     
   2.04324853884480        7.12426278012486        1.80207301597205     
  0.305872521360393        1.57342224600451        1.38617747524422     
   6.69747385132430        5.69319188941515        7.43614615270248     
   6.05204357900940        3.10585193537070        1.03631094712629     
   4.53602944856775        5.43391328549518        1.25668638103972     
   2.43955146197838        5.19345713258101        7.54864637323393     
   2.63702595394924        3.23170604266635        1.30830830279669     
  0.532668576516514        4.80233711700251        1.74708426139372     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.433970432467     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.673687214488440       0.374068896406138       0.254461474745321     
 -0.124162127054462      -0.220715839167675        1.05248718498088     
  0.623184238523381       0.392612795599275       -1.61795050854084     
 -0.994676579424642       0.230121931962919      -0.772852758493554     
  -1.26158137205450        1.06238118019683      -0.490314422867285     
   1.08963057948766      -0.706990745952672       0.101390429043054     
 -0.119279680262762      -0.763028049868239        1.01205524099414     
  6.327926845419513E-003   1.09629360408739      -0.186748526742959     
   1.37272040114537      -0.494013610475330       0.199244506734688     
  0.817902657275624      -0.145493155051932       0.403483717960213     
  0.599626937672323       0.456813183953355      -0.840555435290048     
 -0.847605346701945        1.12589733048934       0.621378968763041     
  -1.22075998275643        2.13448860082021        1.16819864720738     
  0.572284517445291       0.678802035743337      -6.826138477334466E-002
   1.06795586424264       -1.78279994536991       0.872746020666952     
 -0.317688702508849       -1.54911044853510       0.532222116046377     
  6.777155310727967E-002 -0.540286718768141       -1.59499275596694     
  0.682589699200217       0.844037780243547       0.141021500498691     
  -1.64932523372873      -0.417523710001210        1.37052383678813     
  0.757647276707478      -3.976221272668874E-002  0.790075307547061     
 -7.474432527982663E-002 -0.173717024710693      -0.222297946032673     
  -1.19814650034526       0.152829993503271      -0.911993678955816     
 -0.360118814702684      -1.516585053183799E-002  0.238263951004022     
 -0.702447831965444       0.335823397667146       0.643427571702523     
  -1.25118708308984      -0.608680829243661      -0.337224199843891     
  0.367847344861059      -0.871326807530198       0.788001670663008     
   1.07043243159183      -0.570564619167700      -0.745686294934609     
  0.534189209345588      -0.203101694136187       0.508222846213958     
 -0.553262691344834      -0.767757105263497       -2.18606318943300     
  0.203664311537085       0.160537984549462      -5.924901707461244E-002
 -0.761836960562161      -2.490956284456178E-002  0.249819527373434     
  0.717405869747251      -0.388335223730435      -8.344862505210610E-002
  0.576593652918170       0.556334287605241       -1.18876474228327     
  0.849581460910402       -1.22023442197443       0.341535191571367     
  1.635273367130689E-002 -7.578147366848027E-002  0.909321228857773     
 -0.359110225803921       0.338170988961353       0.417021050562532     
 -0.411997956507046       0.883139266772857      -0.340750190633555     
 -0.464207033220301       0.599620934663614       -1.12887138330391     
  0.697756608336749       6.182201512275425E-002  0.618625985032422     
 -0.696898371675176       0.129232563876371      -0.451959627622204     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.8357730922277       -11.9786533452375       -28.2576068886808     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.16674494099356       -5.91910389059008        8.35710463242018     
**************************************************
     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
--------------------------------------------------
  4.873125304186466E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95955797780135       0.256407998724330      -4.775333173414125E-002
  3.509028081838120E-002   8.01116139420633       1.988357464951067E-002
 -2.813010754187602E-002 -3.074652277094839E-002   8.08906913350714     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.33368299627310        7.07325665518067        3.47507132389316     
  0.413648375051589        7.30802610252921        3.50372467870937     
   4.59055116135111        3.22754817254016        3.41202071536063     
   4.69889384132550        7.13793540989507        7.51278207474959     
  0.640380583359088        3.12058082326292        3.64690228758650     
  0.430488802833052        7.16399127956195        7.63646142683888     
   4.30897164380017        3.34656344722216        7.48206783934226     
  0.496481702203703        3.01145240813866        7.74637192926508     
   6.47196379740088        1.47862786318683        5.59527544595621     
   2.38508925837646        1.21092594609984        5.60693098336800     
   6.54950338634119        5.26344025133123        5.47318851132924     
   2.56941577037198        5.16297067843879        5.47175557381163     
   6.48114001535163        1.21820016713791        1.37435495513433     
   2.40352378044684        1.14593397127683        1.51606353993048     
   6.48116578601640        5.43470437192800        1.39820506941531     
   2.45949833240819        5.25960328540409        1.43957643297692     
   6.89457343030090        1.69617500110359        3.79052071441717     
   5.96705468974713        7.08517679328249        5.20382074665230     
   4.74315832749186        1.96646283211242        5.18891098362197     
   2.08077412811174        1.24622687995328        3.41207765980808     
   3.04201991218876        7.45167892589049        5.55988569619336     
  0.515524208344456       0.748836796306994        5.98053853780380     
   6.24590408574497        5.01548030063268        3.42886178132683     
   7.19256527260308        3.52473254743887        5.61307820716132     
   4.57748384529341        5.03513363444875        5.87069700324648     
   2.77809480115308        5.18670431232857        3.53101537004135     
   2.02165974798803        3.09688010322963        5.81594679417505     
  0.639183866708901        5.60888396736281        5.14761399364653     
   6.30251138277392        1.02072298333183        7.52134908949979     
   6.87960605610191        7.38993777748369        1.61488089249547     
   4.60604734286267       0.820095405937477        1.84446572997169     
   2.50101491943423        1.19507870898642        7.70448547066693     
   1.99680885782290        7.12179377292874        1.80655237431530     
  0.360914206090343        1.57985732543077        1.41353100046620     
   6.75205324027023        5.64027287710578        7.46473590594545     
   6.07112094029298        3.14112920801080        1.04451643210175     
   4.56756254165460        5.46070810838188        1.23094517184070     
   2.38974862906155        5.21109213447698        7.55160383571032     
   2.66390247118560        3.20821727522804        1.31540124098315     
  0.540816172326224        4.88928223730778        1.73172448899016     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.458228253214     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.745231901848397       0.295568629114657       0.452979713634683     
 -0.157116561279840      -0.248152651992592        1.06102767635284     
  0.642493573053548       0.338801032509291       -1.72897763549163     
 -0.846047402180557       0.290252751808613       -1.10969067724836     
  -1.00994621249045        1.14694214138102      -0.422274711503833     
   1.01249439012614      -0.680363648858978      -8.683688090984978E-002
 -0.189883568259013      -0.701856619078147       0.948616687965304     
  0.105028878435869        1.14200750684247      -0.228037245376498     
   1.80179371763760      -0.747419227468023      -6.669912962963331E-002
  0.616176007526414      -8.074315192859918E-002  0.226707393872130     
  0.362145667356551        1.09081453670120      -0.787157750951366     
 -0.967686436980730       0.937278501807426       0.806920826887572     
  -1.14653467273841        2.12695314594321        1.24480010373380     
  0.568319063812704       0.538026579596246      -9.932356043022625E-002
   1.25494525738927       -1.91664991605226        1.01326760827940     
 -0.305868097048331       -1.17952872049414       0.560819750831993     
 -1.446449081638788E-002 -0.505504050309885       -1.39581952023066     
  0.680194999025878       0.624510114758910       0.220541700950343     
  -2.10063559238917      -0.352896315962187        1.40045374989176     
  0.792175796541302      -0.102756942093038        1.30748394731547     
  0.125022869674275      -0.114903693497007      -9.563511727000376E-002
 -0.942685286632699      -8.472989692442805E-002 -0.489244147358139     
 -0.340800185013458      -7.296622996785010E-002 -0.150169080207315     
 -0.566847839216016       6.452412342335495E-002  0.874155341045937     
  -1.38403446146490      -0.749348868872414      -0.209847310692642     
  0.731997337950110      -0.790142495319670       0.582978582127938     
  0.894412824206103      -0.393927484195968      -0.813336572198134     
  0.395203692498668      -4.490202105967301E-002  0.509193209436934     
 -0.579598778880394      -0.629663131696073       -1.73419618309866     
  7.782196622120474E-002  0.456646228320938      -9.445951833651851E-002
 -0.652960400052674       9.148866105089856E-002 -6.405547089048706E-002
  0.716395917882451      -0.677504461871541      -0.196231406067099     
  0.987039589951476       0.631881052186031       -1.32926075464420     
  0.259232153043858       -1.10009123359484       1.449268985253301E-002
 -0.100758243730944       0.107685992958752       0.442746761690151     
 -0.216396939925065      -1.599937265944808E-002  0.355981104015629     
 -0.772126577634235       0.808362301452895      -0.261202406246565     
 -0.251924721600036       0.516892125617019      -0.921176230649669     
  0.616700168354832       0.491100746264382       0.540011737985321     
 -0.873780891967955      -0.476058117431180      -0.279594331940969     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.8327133056596       -17.5299009239206       -30.3462917349754     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.64254085023252       -6.09535389603812        7.61141625343432     
**************************************************
     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
--------------------------------------------------
  4.873125304186466E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96764796424456       0.256634506962617      -4.997882266357154E-002
  3.508452276189133E-002   8.01453144472159       2.582093945528981E-002
 -2.815194940140034E-002 -3.077039616817028E-002   8.09534995953704     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.33572545463578        7.06666720556951        3.48092173314689     
  0.416354087228039        7.31359642127597        3.52127812498834     
   4.58407493513441        3.22501777974704        3.42406984532704     
   4.71171653075166        7.12329623552442        7.53603209021395     
  0.624275383112068        3.11274492814670        3.64103067176051     
  0.445276023627016        7.16354715881196        7.66499620878418     
   4.31957331319556        3.34798872037965        7.48337998350932     
  0.492369359935815        3.01855142146408        7.74702798664123     
   6.49657668943585        1.48279809481579        5.59583043918998     
   2.39298690159280        1.20305206402738        5.62817554330358     
   6.57687844137301        5.25295804763607        5.47489200843839     
   2.56857763043614        5.18572065015097        5.46590322985075     
   6.49497735086626        1.22612140621002        1.37700762180140     
   2.41414265850253        1.15438589660040        1.51803644085491     
   6.50231178840145        5.43850391495596        1.40322426812078     
   2.45839399747762        5.24063184368325        1.43611838655581     
   6.92743741064615        1.68988165467944        3.75723047653031     
   5.99439056823136        7.11339623099653        5.22117233185044     
   4.77416118961908        1.97162619683735        5.21538423276410     
   2.10688651352774        1.26512061718965        3.37828034266287     
   2.99702530231027        7.42468294412049        5.54503963774032     
  0.481096112166938       0.764714082381328        5.92627822192725     
   6.22946474961331        5.03380230597023        3.48145247345438     
   7.20286521780459        3.52654132200655        5.59313316468618     
   4.57985022776127        5.06287133528473        5.88762234463433     
   2.74559780314722        5.15576349138373        3.52920671503095     
   2.08703308813505        3.07073444726688        5.83525561353111     
  0.658720992816984        5.57138989724763        5.14084942660987     
   6.30172669617553        1.00435019485753        7.46528977411414     
   6.89644415908484        7.38860281569068        1.59318955449919     
   4.60756507618420       0.821241719291403        1.92331832493422     
   2.52231169105757        1.21735273832772        7.72065480059219     
   1.96478540941713        7.13045884319721        1.79132835238855     
  0.417747200978294        1.56769453450863        1.43644878696972     
   6.80776929693015        5.59300289394964        7.50115869908282     
   6.08658533348548        3.18139892405868        1.05891114889067     
   4.58566688818426        5.49841157038252        1.20094582960292     
   2.33479236206147        5.23071593276666        7.54149932025999     
   2.70248085852473        3.18959662616899        1.32729624023490     
  0.535662745086912        4.97155794569891        1.70942788487834     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.567235437127     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.778199359552546       0.181534399467830       0.710833104262582     
 -8.880032265427855E-002 -0.248953551498609       0.998030192211493     
  0.563967112896815       0.190367612148798       -1.56036627272839     
 -0.738394456655076       0.346837108579287       -1.44211362049804     
 -0.675600928181989        1.13028740559478      -0.315912063468876     
  0.946804582822116      -0.697825421703523      -0.242722420680139     
 -0.256925463978038      -0.639633458299965       0.752832376847608     
  0.248036281594893        1.14419211379633      -0.303764190994541     
   1.77943712282394      -0.867519818060333      -0.652209544257465     
  0.465862985231747      -0.207466576575711       6.943198882526619E-002
  8.598752149056015E-002   1.63411517199364      -0.568603362126527     
  -1.01361648077314       0.726559118733552       0.949209929922874     
  -1.06515165430690        1.95915858315731        1.00496510119152     
  0.628053411737950       0.355954865978821      -9.362516435937854E-002
   1.16328022898279       -1.89855355924915        1.02947798012287     
 -0.240010636899410      -0.713132668006260       0.538862198062231     
 -0.250452702151538      -0.464177175043763       -1.12143913464988     
  0.613068778508500       0.281742293319564       0.195300137079615     
  -2.14926417771195      -0.234385242926803        1.20567877204354     
  0.724146221752489      -0.117495578503435        1.75525346053679     
  0.241110636542433       1.948016626811019E-002 -4.287550964395332E-002
 -0.382076967932222      -0.239311495705560      -8.005090391875179E-002
 -0.303985002260332      -0.132346178674635      -0.544482551192277     
 -0.369826320421827      -0.156397844915600        1.00637609619985     
  -1.40232953193694      -0.775830269597361      -0.102536989169685     
  0.998338917752577      -0.656532651133568       0.428204291280941     
  0.542311694981676      -8.756773475166951E-002 -0.754007908866069     
  0.296814854850233       7.884591357263328E-002  0.433423253622508     
 -0.516167429847423      -0.418318856437431      -0.412950141163832     
 -8.233623986901981E-002  0.866255427446898      -9.758649133528650E-002
 -0.372653764132762       0.294714313353829      -0.435955059281785     
  0.642503846990541      -0.879011405807083      -0.408028022374527     
   1.26375521776514       0.636605914470637       -1.26915667320094     
 -0.455331663950630      -0.824922232317418      -0.414233898589098     
 -0.220953810951378       0.198025300960218      -8.118445992795201E-002
 -2.604647806361647E-002 -0.493111137988751       0.312085524691052     
 -0.821848547276311       0.633641772826465      -9.365752343182143E-002
 -9.013411892382403E-002  0.364211279924396      -0.699550840768951     
  0.460544860574686       0.772509475193740       0.442343350947534     
 -0.946027447171601       -1.03309422100862      -8.331997943659243E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.4772000260485       -22.2915597129893       -36.5211114669048     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.83116732157760       -6.04696561880965        5.94642637962205     
**************************************************
     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
--------------------------------------------------
  4.873125304186466E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95330676028249      -1.689743224475631E-002 -2.023352144096383E-002
  3.552604387125567E-002   8.02158079093830      -9.281509806965849E-002
 -2.769810126028425E-002 -3.027433506417711E-002   7.96484178482427     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.89704487232009        6.40348938201651        3.47026882712618     
  0.891580127736832        6.81637490428241        3.71130313482795     
   4.97658381246155        2.50709155590976        3.56989430784340     
   4.81015758248572        6.62955695484542        7.21255362272573     
  0.769596882031660        2.78270466302753        3.42206790296615     
  0.898465065492173        6.47751547394113        7.73445308102749     
   4.80474629476953        2.67458841103304        7.44138318280545     
  0.751469548726223        2.65984703631776        7.50762290926784     
   6.71285415216021       0.623392454342295        5.66445380709824     
   2.67770143999586       0.642981024030313        5.67488974436888     
   6.89175889200765        4.68240687686533        5.43320952944918     
   2.83141001068373        4.55411226236801        5.56321252415833     
   6.69188413614888       0.694340155243548        1.63967707582224     
   2.85374038871899       0.490812710782494        1.71191090226577     
   6.77023394620056        4.69057905258788        1.53039086420508     
   3.08211491556718        4.62687530225279        1.49649348844356     
   7.18126149989728       0.979986874946457        3.68181077455523     
   6.59813608672506        6.75032394801535        5.19713133933994     
   4.66362110692509       0.774486223009297        5.51616917213079     
   2.23602376724711       0.838725728798078        3.60591129060124     
   2.72353553273695        6.63695913470345        5.05734246232976     
  0.789498433916011       0.383040637443591        5.88200925183229     
   6.44707233199277        4.36125799005590        3.70645542212158     
   6.85268145534746        2.61945534566733        5.81563867873206     
   4.62419164656354        4.57116707311097        5.93840029225226     
   3.35768851202941        4.37656145376985        3.37179480982017     
   2.55029170391852        2.47335209143624        6.03293202228699     
  0.992548852447261        4.47825835485871        5.10680679867925     
   6.26920771648394       0.381292664706506        7.52171164320007     
   7.05722501812228        6.67760230758015        1.81937839878782     
   4.88550598484984       0.396552218295514        2.24043771033135     
   2.92737559632028       7.733857299753361E-002   7.54408371501860     
   2.55353525741676        6.68736516565892        1.73849395054109     
  0.557051948624802       0.910659394394152        1.06876032484635     
   7.02688253785010        4.94965749127108        7.35257811298391     
   6.40655490616897        2.90322951749075        1.49187022674111     
   4.94784760357334        5.22746654042161        1.37706029226575     
   2.38191329378802        4.81913917759872        7.63424751410591     
   3.45504963816117        2.51762786024307        1.40539001123207     
  0.941059127559841        4.44608506723707        1.43904204174819     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.438677714170     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.658012644244544       0.869842604046209      -0.148448655785545     
 -0.495879887014281       0.616645498873532      -0.684425516532032     
  -1.15725446140989      -0.686110345067539      -0.312020896793463     
  1.583658019923652E-003  0.336304672995202       0.740578769547210     
  0.592976272008767      -0.633109415335358      -0.123678373141985     
 -0.565749519657776        2.03732458359750       0.554106537759710     
 -0.140210373615515      -0.932416928665077       0.341212138537166     
 -0.246364571387966       5.341595559416188E-002  0.307485010918009     
  0.752067371509524       0.636148853706926      -0.885293616542063     
 -1.913692332890754E-002  -1.39587823796315      -0.640143232388016     
 -0.132687058087633      -4.571096009267218E-002   2.30397277495328     
  -1.27231533782718       0.321511127536730      -0.725255232756901     
  0.606732016086245       -1.02248252507699      -0.418402916027775     
  0.165258495274696        1.64277943131476       -1.00988856114351     
   1.20318501333495        1.96922958210265      -0.290725877469055     
  -1.69708331452276      -0.307218417790344       0.349885322655624     
 -0.432992870772178       0.190071902412660      -0.337387508618359     
  1.662536851699361E-002  -1.42227069508096      -0.107871457624180     
  -1.23794905128993       0.406271368914010      -0.754039238508142     
  0.411717696014243       0.560668780300957      -0.109593478032518     
   1.53330858320002      -1.244491135871607E-002  0.847444553997186     
  0.554063897213700      -8.839500000364030E-002  0.528425583476911     
  0.482968485137025       0.288526734501595       -1.44283179294871     
 -0.186689291130839       0.186581098242077       0.392703477152503     
  0.777205299699475      -0.165205470889049      -0.188005185066512     
 -0.132709053682205      -0.163230717600392       0.504648283719821     
  0.841077837456311       0.723443303296793      -0.156309493558607     
 -0.494077862150491       0.586838096946651      -0.188782534644014     
  7.739125192815978E-002  0.587578754489403       0.938037530595351     
  0.646677790948109       -1.18718688517675       0.177486468518912     
  0.353127323891032       6.207179949203412E-002 -7.107367269060690E-002
  0.294472097323847       0.383066329728732       0.842334477889859     
 -0.206903131604836       -1.44531555018408       0.661840694805618     
  0.319169377820369       0.495874219293647       0.637695226800637     
 -0.116502619853511      -0.403611058432549      -0.240988215559456     
  0.161165070587344       -1.56377267493145      -0.474228848684634     
 -0.811717315229798      -0.371112419435616      -0.968963923145705     
   2.18532088616959      -0.741145019808141       -1.31614539019073     
 -0.764771812529356       0.681338661117214      -0.327783556222214     
  -1.21219889767307       -1.03554332572077        1.79614931180024     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.45943511071886       -27.3985622452952       -8.21705197125899     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.15570882133923        12.9347517082000        8.23111655073869     
**************************************************
     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
--------------------------------------------------
  4.873125304186466E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95669948497594      -2.751986474733753E-002 -2.108956870536712E-002
  3.554981059115105E-002   8.02806203220067      -9.146343641965973E-002
 -2.773037639676923E-002 -3.030961215003653E-002   7.97412279485606     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.91772100733948        6.39686691604022        3.47863263248430     
  0.897947193899897        6.81927654357778        3.69616093382472     
   4.97455199583176        2.48995298085173        3.57721436225831     
   4.80493172999446        6.62169949565398        7.22473779457512     
  0.770716304886153        2.76779637853627        3.42842522762747     
  0.888275460680519        6.48065974352001        7.75099156537222     
   4.82378049434793        2.67309249332521        7.43867478003624     
  0.753539386290564        2.65039389086730        7.51186114447775     
   6.71855968228312       0.610773741619958        5.67727935927327     
   2.66665918555610       0.631577049940353        5.68704842767674     
   6.92978343137296        4.70097223707236        5.44793678498386     
   2.84268913251442        4.56936986596909        5.57431979298439     
   6.68158565935729       0.701120134168351        1.64294050448226     
   2.86619914621761       0.479018635224519        1.70116886534959     
   6.77570299072969        4.69269547705754        1.53298345113922     
   3.08943436761773        4.62437698542015        1.48081428033756     
   7.14289531815429       0.985870795825979        3.72122145827950     
   6.59386075067392        6.74744715938485        5.17518427693752     
   4.66834381311881       0.786568643280519        5.52748478836339     
   2.25510819495527       0.784586447328691        3.61936649247976     
   2.78170926290959        6.64136734031998        5.06210966669434     
  0.786111937873682       0.343429100656518        5.90765257786718     
   6.46691182470101        4.39395214931006        3.65613695448651     
   6.87480233975257        2.67315425891551        5.84201958031479     
   4.62409838284056        4.57812691770224        5.97140896468632     
   3.32713707382229        4.39514168208029        3.47481621535797     
   2.55301719851276        2.45460441096015        6.03139652480472     
   1.01597921223304        4.45344989352918        5.08755571431441     
   6.32948560842630       0.363989843889213        7.51052081644826     
   7.03875080987931        6.67135360789108        1.81945885865184     
   4.89361171593192       0.392670696172535        2.28495302336562     
   2.93634781005840       5.943711901215971E-002   7.56369844981186     
   2.53571791263776        6.66976156870839        1.75623554811311     
  0.552326793568018       0.898604412509671        1.06111127858723     
   7.06094526437607        4.92591511321526        7.33540473191005     
   6.39410881037489        2.87168277002977        1.52051587395966     
   4.92393333921708        5.27188871153065        1.37512500342415     
   2.34714268110782        4.77536132597752        7.65085909074542     
   3.42756040600987        2.49661783565632        1.40985977857806     
  0.965377479188240        4.46190563468303        1.46817255745041     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.409880253173     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.883943407367619       0.768135696249268       6.202881067098259E-002
 -0.234146692240924       0.307594514004563      -0.459096821561073     
  -1.13270998637285      -0.241799228432823      -0.130212537088008     
  0.130649171852684       0.462233941111211       0.555284789285019     
  0.684914894521602      -0.342929475446908      -0.108936992641386     
 -0.410894162829397        1.99812386850584       0.595495149401153     
 -0.288062555446969      -0.882557243227386       0.317496463457253     
 -0.135201307442338       0.206893217984456       0.289323845127579     
  0.707644826813707       0.857085991617763      -0.970143297665158     
  0.300578839732232       -1.54774458730013      -0.689726202762267     
 -0.463933447068476      -0.292957908913729        1.01933512072031     
  -1.34074880939273       0.169838079314500      -0.964749886152255     
  0.776176174877210       -1.16652255955340      -0.374645249109716     
  8.709409275432417E-002   1.37818210046211      -0.785162539019933     
   1.01582966419227        1.53849832527255      -0.136179854583173     
  -2.02356400332489      -0.345044757356549        1.06810795788128     
 -0.152324739647431       0.162176918811008      -0.257596006829426     
  0.140088297951066       -1.79555437045774       9.150966215521718E-002
  -1.04768528428221       0.471110242537821      -0.573293193138663     
  0.250791150685449       0.810888341839462      -0.155558946815404     
   1.07057585014726       0.266628418516185       0.911208009386160     
  0.520178611941053      -6.014419196485149E-003  0.424941678279259     
  0.564174169247805       0.104623242503088      -0.394244276675969     
 -0.269360613674746      -4.589490319420388E-002  0.250692908295573     
  0.787469917982955      -0.218375486459066      -3.436175774659772E-002
  0.141389052151260      -0.421121138455127      -0.337879666302664     
  0.713057760551075       0.534737308943436      -3.672394833329094E-002
 -0.475709468437405       0.793317681153880      -4.222081615168461E-002
 -0.228797674868567       0.438251764818456       0.858571950270384     
  0.786400943563711      -0.669187433312788       5.165562481207142E-002
  0.344879796758930       0.170704962103867      -0.433112238594407     
  0.245823634561327       0.393721047194175       0.764598931006718     
 -0.106449108615678       -1.06393487015914       0.410089124133934     
  0.167974007904422       0.468783367302401       0.909512700853513     
 -0.171152014497805      -0.192636226362469       0.285894370918551     
  0.216814723609927       -1.45923746299968      -0.674941708826515     
 -0.680732250363118      -0.740366147048063       -1.09105359336093     
   2.22507848230034      -0.556709249572316       -1.68881627326432     
 -0.547557328369883       0.790099385703760      -0.312812494822357     
  -1.28285464096417       -1.08833407703560        1.78930967547549     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.03246132191856       -30.9589867665752       -16.3067932985216     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.666042463981484        15.1114627139535        8.92621463148936     
**************************************************
     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
--------------------------------------------------
  4.988342763049464E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97259187860544      -8.153663096832882E-002 -2.957578764163536E-002
  3.560692060615821E-002   8.04575349297494      -8.553034353295857E-002
 -2.783825243624790E-002 -3.042752187003793E-002   8.00514353445744     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.98581650310053        6.36549642835825        3.51954780765552     
  0.927223283597988        6.82264863323030        3.62505645305317     
   4.95409229683315        2.40209169726348        3.61037963229580     
   4.78763335659864        6.58783259677357        7.27075339492407     
  0.786460499243116        2.69343110612100        3.44815440786951     
  0.844608316408670        6.51335672783215        7.83007185106564     
   4.88508796084215        2.63221762457690        7.42802925004554     
  0.775075273180317        2.60767394501408        7.52238934513671     
   6.77100702741456       0.593055204732471        5.66964525617385     
   2.65540113023682       0.515860880918163        5.69888225454044     
   7.04856577115269        4.74684240332459        5.51179563538116     
   2.83547003917452        4.62640782652075        5.56376822924086     
   6.69234017849627       0.648492930847981        1.62720266841023     
   2.92649304919557       0.482466473707921        1.63677062451291     
   6.84206052169208        4.72164599558586        1.54981825469093     
   3.02283711049943        4.57928806770187        1.46969228643451     
   6.99821319961670        1.03167691339330        3.84383202182269     
   6.61557570768537        6.57765916934342        5.12235789286711     
   4.70603113223413       0.915882736995772        5.50279080202995     
   2.31822933237780       0.708858424951169        3.63901828100639     
   3.11331587143361        6.68868543248428        5.23591499276944     
  0.745025309316404       0.162111933522598        6.04524895090818     
   6.59678574730580        4.49818087625286        3.48288113577514     
   6.93040200967139        2.77694944350092        5.92717160857515     
   4.74875244454799        4.56767888488532        6.10716913864364     
   3.23770417162228        4.38401467846233        3.87503988535271     
   2.63146839320227        2.44919174693027        6.01413964376460     
   1.00044029268890        4.50135701599801        5.00271952430638     
   6.48601848446094       0.332146049639942        7.54495310960140     
   7.08794990476296        6.61102897916626        1.82196443942073     
   4.90256114885002       0.375572121351540        2.36435357306197     
   3.01241549707373       4.173807202240430E-002   7.73194959040899     
   2.43633161041850        6.62604946939943        1.86310030273901     
  0.605629554225610       0.925001614881224        1.17708232217593     
   7.20237457940714        4.81595674984601        7.39359896161451     
   6.38412972050908        2.58005618759592        1.49314586976214     
   4.78952753534533        5.29959075096891        1.20315313550492     
   2.44813386064524        4.54546981291183        7.42319103309551     
   3.21917631970219        2.41061169878910        1.42712956671325     
  0.854935599288414        4.37019169733665        1.78186774547953     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.511453363637     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.16603628146113       0.288705855315248      -0.302763381563364     
 -0.196316213805699      -0.568791977427101       0.295427763719687     
 -0.838725948297579       0.606741248360444       5.273007551575734E-002
  0.641520214393803       0.354352204858044      -0.113285252346374     
  0.672469572651343       0.237164847899077       0.140904036835129     
  0.562472281980038        1.40942720534486       0.347776842989808     
 -0.677148137015541      -0.372085825337877      -7.492058280490255E-002
  0.378262969421488       0.337162650500951       0.345157698678331     
 -7.701316374510030E-002 -6.557340072363685E-002  0.294213593053628     
   1.33153511796350       0.634800849038537      -0.169379641031556     
  -1.17431142662891       -1.60138653134689      -0.725282615650021     
 -0.126027771728913      -0.584631660706173        1.24895326362090     
  0.760296195609940      -0.830486751972377      -0.223040096146472     
 -0.607275060431801       0.352611072791310       0.568399687207266     
 -0.119424188226441       -1.10031922258669      -0.411766002074117     
  -1.78218329578832      -0.225958321893950       0.572449176399690     
  0.845451388334852      -0.312085094498075      -0.713548432173209     
  0.361762366362231       5.044929856537392E-002  0.686666114765098     
  1.310013530747709E-002 -0.153864457421786       9.149896230141807E-002
 -6.304185319843132E-002  0.622218474774487       3.986443640551038E-002
 -0.418294596272737       0.277562007327847       0.366108203033830     
  0.814047086521376       0.284459266717286      -0.272175231518444     
 -0.333239404348802      -0.782392791754793        1.02808772472539     
 -8.140613648752938E-002 -0.578881791904089      -0.251166144318660     
 -0.118308443144158      -0.291060383306900      -0.659052022618475     
   1.40181838760438      -0.732038565660090       -3.31969000184346     
 -0.435994166009623       -1.31607484844331      -0.103529728950579     
 -0.337074269653924        1.18269041567408       0.293690202292322     
 -0.714141227910770      -3.504141286314128E-002  9.159655789991757E-003
  0.666944389426887        1.17772859215128      -0.148661318076332     
  0.230708825110164      -0.339212854460524      -0.988651472861473     
 -0.179386684349010       0.379891825582021      -0.154221983626278     
  0.194764097484353       1.799127590387199E-002 -0.537486754322464     
 -0.207436086499960       1.365034523824567E-002  0.859951925165958     
  6.087352489921900E-003  0.495771274196383        1.40366712395337     
  0.103802394855393       0.474733304466835      -0.388167660811231     
  0.904727952140189       -1.18569169507223       0.402526859722928     
 -0.569087914078708        1.17933767296903        1.10161537159421     
  0.134114295115772       0.814557407861402       9.697274728439533E-003
  0.189644827644835      -9.912491816327337E-002 -0.622905494744894     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.3705922467113       -36.3585307996388        4.20823477440772     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.62039587289401        21.3227915947512        5.64574498210811     
**************************************************
     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
--------------------------------------------------
  4.988342763049464E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97621404931296      -9.427984205992297E-002 -3.255040999756158E-002
  3.557161281596737E-002   8.04190685184500      -8.020629996349349E-002
 -2.785980512045024E-002 -3.045107919538881E-002   8.01134120548691     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.99526294109512        6.35504997437480        3.52976531797445     
  0.934552353614735        6.81462619733726        3.61229743668994     
   4.94511003715689        2.38013216717266        3.62045934288444     
   4.78599444980941        6.57535987032792        7.28199407324399     
  0.792160435906757        2.67248791333172        3.45137535334322     
  0.837486395507421        6.52005450983472        7.85271459133406     
   4.89551900415974        2.61432074126606        7.42705661199068     
  0.783448485095183        2.59424015846278        7.52826504795982     
   6.78600190510203       0.589312899792102        5.66411994616411     
   2.66642329485731       0.486710991969550        5.69651805081011     
   7.06510797439146        4.73870141237451        5.52038117737060     
   2.82773980260613        4.62679948716701        5.56317773611261     
   6.70064039712065       0.617593310770062        1.61701055924738     
   2.94006088367711       0.488957615544701        1.62307352212937     
   6.86179876129296        4.71530174275930        1.55569094957018     
   2.98396577914609        4.56047807664765        1.47836519636819     
   6.98779511763978        1.03380206066729        3.85629461121868     
   6.63294162945931        6.52924139179048        5.13789727355102     
   4.72646164481388       0.941650588485330        5.49326407864832     
   2.31612566006158       0.721727343090850        3.63697290383011     
   3.17741785834121        6.69236736111393        5.30260046857902     
  0.743522300630714       0.122565057824569        6.07714890021222     
   6.61509082920898        4.49304615102126        3.48409714840371     
   6.93468957310090        2.77197658819395        5.93152768552116     
   4.77819292720006        4.54687991195593        6.11932812994552     
   3.25690086822402        4.34768335396303        3.89789695376143     
   2.63778530328543        2.42895486959464        6.00578258702775     
  0.971890386675248        4.55199302510377        4.99537997139518     
   6.48291304538015       0.321005822015574        7.55995173246149     
   7.12879173691224        6.62003034967809        1.82325178971279     
   4.90169983579028       0.365445780000546        2.34617087122906     
   3.03193443242192       5.327987536817419E-002   7.77894486214896     
   2.42042996045254        6.61952039031675        1.87544317523562     
  0.630271408864415       0.939064946658526        1.24013830347797     
   7.23666068533846        4.79497055272176        7.45880379669822     
   6.38883673606480        2.52450403441007        1.45690491963386     
   4.77896001056749        5.26358499963059        1.15795158574583     
   2.47892335067723        4.51870139336690        7.35456277028006     
   3.16208714344534        2.39867961037985        1.44346781185201     
  0.818349254557300        4.32449848590929        1.86258418042108     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.345191493696     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.13827737550993       0.178160216654885      -0.478899026613166     
 -0.304024031075371      -0.438980680832393       0.413042834215706     
 -0.772162652536657       0.709724306679915      -0.146657031705648     
  0.702341428183795       0.313654655164717      -2.485664926271352E-002
  0.670297380652288      -3.417140444202306E-003  0.290666522676936     
  0.665713054544113        1.54209288218315       0.230526116576508     
 -0.737636554327907      -0.281227584395328       7.499614537203575E-002
  0.441554098868380       0.176712877835742       0.487825447644824     
 -0.165841758917012      -0.262917199447194       0.693376116137261     
   1.24982905820326        1.17126467050700      -4.994912617662266E-002
  -1.29949770483203       -2.03974413010999      -0.239364081583014     
  0.174859596795270      -0.572390578173164       0.946913829572022     
  0.781487492355341      -0.585591138958298      -0.127435906625171     
 -0.878446972425667       0.205103921523250        1.03516466603452     
 -0.384005008522381       -1.32095399292276      -0.391291664431577     
  -1.28102118261450      -0.194389728894522       0.467121158197794     
  0.868508408237786      -0.459551449306190      -0.802041668683460     
  0.336191056709522       0.223170818855137       0.626176226442346     
  0.237539464969163      -0.383065006081300       0.194109182180834     
  7.798778011239438E-002  0.326498953506113       1.920593610184524E-002
 -0.484383137073488       2.531160639032361E-002 -2.427897814829581E-002
  0.646261258751271       0.406871096539368      -0.367538863176402     
 -0.581682545469834      -0.718392053035360       0.547698978057467     
  0.150014995272058      -0.143196236651831      -0.260286477809815     
  0.156651879364840      -0.198681131925969      -0.837223002659856     
   1.31827652889965      -0.566640051874879       -3.64190366926925     
 -0.650622859692631       -1.37158603420656      -9.600849162461919E-002
 -0.356999806813691        1.17239158340518       0.312620447709328     
 -0.527471058942450      -2.835924974696071E-002 -0.256179904679524     
  0.424897956974313        1.22476929054633      -6.484076047686375E-002
  0.162086630653185      -0.517104731241121      -0.820026417535328     
 -0.136884914791276       0.314752596157687      -0.475465405160225     
  0.331362486400515      -0.168048973021236      -0.650117143917000     
 -0.322974130810859      -2.220625668761831E-003  0.492051744600457     
 -0.104098902798865       0.331510854527515        1.07419879394232     
 -1.029436618733229E-003  0.525575737729740      -0.204067470893230     
  0.835526865108675       -1.14479692638520       0.822947559847696     
  -1.04461173075080        1.22153857215029        2.47749155811057     
  0.310650713968166        1.06099403591151      -0.110967326898985     
  0.629216839944106       0.293305340968820       -1.15622643211538     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.4189895354215       -31.1542280294863        12.9808116769786     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.97383174148062        21.0148146027017        6.38486641608777     
**************************************************
     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
--------------------------------------------------
  4.988342763049464E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96412506744163      -0.208257337543468      -3.344742056234386E-002
  3.462518044927658E-002   7.94362704041910       6.863095121006985E-002
 -2.816342909221926E-002 -3.078294359896412E-002   8.09865104936781     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.02892874510342        6.15834752587401        3.69110563368668     
  0.951182873606821        6.68477898646309        3.65257080367269     
   4.78060908593786        2.23202340627810        3.66435170896540     
   4.84582225281496        6.39915716649248        7.62879839294635     
  0.907731388600000        2.40144425561455        3.66495596839378     
  0.850974869156693        6.68113558317623        8.12631407694827     
   4.89388313875643        2.40158461179541        7.59226540622281     
  0.955621239659187        2.49888552772304        7.76855522673383     
   6.98140006262985       0.290093952590929        5.74289928758072     
   2.97435337210624       0.486397773761126        5.72954124654253     
   6.90918333562315        4.30624522443979        5.77148941567147     
   2.87663181904404        4.46619890526012        5.62730349005516     
   6.77396611931372       0.426575761752382        1.60634758547094     
   2.92119714452926       0.570528841352784        1.66450407510036     
   6.76779498337491        4.14935437306334        1.65043644081825     
   2.78505750308030        4.47638683460905        1.70472443393122     
   7.32857448105160       0.377543373733437        3.84673664567519     
   6.38800310099351        6.23306890292749        5.69670895119932     
   4.81735351353606       0.840713147017270        5.53127605390717     
   2.79101006939780       0.762794853687698        3.64493983541336     
   3.29288100249614        6.35382825353152        5.38673833743121     
   1.05657464029678       0.341217773343703        6.05011290891817     
   6.37195461337520        3.91614670593256        3.69851763198917     
   7.28915120604419        2.28838420352060        5.79610843701042     
   4.69217417470695        3.97498075231778        5.85616800312838     
   3.13117481737167        4.19739008574128        3.65988913669722     
   2.48096964082252        2.81366475580320        5.60781084728490     
  0.982959660021446        4.96400056019126        5.40184858583467     
   6.62295929890383       0.127268802471169        7.67078010444063     
   7.15344112410059        6.36162227560293        1.86949369446660     
   5.04174250378515       9.476016231507926E-002   2.00575854833867     
   3.23395650553418       0.499075465672457        7.78812302845020     
   2.61392474926137        6.50968530581632        1.97914215835278     
  0.830876045952351       0.850191376504262        1.35835703609457     
   7.12455043512776        4.46298643599634        7.67520417984552     
   6.48931363301004        2.31673319734795        1.38054930142400     
   4.95780558898001        4.54495547012227        1.03662166310367     
   2.37763195211308        4.72358024652752        7.96639100971057     
   3.04362952944280        2.51160963879396        1.28253085491160     
  0.574008317153501        4.32280510336205        2.38807978605528     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.292423226048     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.522289360504326      -0.418987282037832       0.184039902163723     
  0.312137445463357       -1.57902032459175        1.58547115064426     
  0.125081085415910       0.956408934960355       0.186714130375005     
  0.302811434648077      -0.699139510747715      -0.196575600756817     
 -0.112286228192801        1.48595696559037        1.46950752594843     
 -0.285685098567950       -1.19251739330339       -1.34298093313297     
 -0.114979007301001       0.221530931550208       0.119749209115330     
 -5.122637639489432E-002  0.911718267049756       -1.21388956659144     
 -0.451630412258989       7.133166104242315E-002 -5.433022498667680E-002
 -0.906359225640307      -0.305175137270346      -0.120201505515153     
  0.415727649479725      -0.512688946662549      -0.845125259996195     
 -0.830641956464774        3.13919986021701      -0.738349090430770     
   1.29650051927512      -0.872618325172296       0.176664445035554     
  0.644248461419917      -0.157439752650190      -0.227996205071374     
  0.225264296106053        2.28828359711193       0.307251129203618     
  0.528597018020781      -4.954257008852415E-002  0.327609489026835     
 -0.588205898680058      -2.751144628174730E-002 -0.526319224612012     
  7.707567519967377E-002  0.566755309399084      -0.525765214494421     
  0.209078031239496      -0.113504665939289       0.232607710368851     
 -0.860702029634707      -8.989150765200836E-002  0.171883503365502     
  0.711196836901419       0.442897983534761       0.509016197774242     
  0.492103123123559      -0.434350578248955       0.616894562512033     
 -0.210948487172392        1.24480840625201       0.292724031964600     
 -8.291184253608497E-003  0.584885188817935       0.755447924455295     
  0.672872709557362       0.293084686886645       0.931121844820397     
  0.728048640184177       0.192915991618213       -1.45963178943087     
  -1.33145100813951       -4.43102491467142        1.35981419522260     
 -4.029812053099536E-002  0.277596662202132      -0.214961578990817     
 -5.775355685075104E-002  4.379632012201763E-002 -0.600296041606218     
  9.124759058106655E-002  0.233690927429072      -6.188624173918921E-002
  -1.08110305997251       3.876087545867826E-002  0.328969558654867     
 -5.097782318030131E-002 -0.945585465375701      -0.783953913187566     
  4.946024633327487E-002 -0.250348172194382      -0.565752019610814     
 -0.765080790914180      -0.170209614067032       0.386828676078158     
  0.600774499215154      -0.258135038296722       0.253597152811565     
  0.178928289607742       -1.17907330390624       5.651224841923768E-003
 -0.181775755941412       0.398592339620571       0.788189925657965     
 -0.211157812411967       7.141904795280278E-002 -0.685075504768637     
 -9.754065285133311E-002  0.549876924453088       0.679202676639237     
   1.05168734795796      -0.281235104066520       -1.49719029159907     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.715911644897367       -13.0158814543198       -45.3153097786295     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.7885892297289       -4.26412653542669        2.88858578707020     
**************************************************
     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
--------------------------------------------------
  4.988342763049464E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09117584430720       5.412220334551295E-002 -9.641149740064164E-002
  3.498008168316901E-002   7.97995728942255       1.215477919111482E-002
 -2.732500718876216E-002 -2.986653906254495E-002   7.85755517957069     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.68966891237197        6.06960394983609        3.90335170070625     
  0.671181674972694        6.35763951509651        4.22525198609267     
   4.80421605898231        2.21271726808724        3.73018141776420     
   4.83630051591025        6.16688133793459        7.66473333850359     
  0.802003612462709        2.20804081142758        4.31877697632841     
   1.04819840053474        6.15008069171535       9.872095744922649E-002
   4.93616370707991        2.07650980801845        7.76884522888648     
  0.797293010457624        2.34931067215576       0.371442602863133     
   6.77368419920831       0.251834959680238        5.97779682330346     
   2.79472308822592       0.253897319077272        6.05759207888728     
   6.91032647939700        4.05747152947424        5.86885497914927     
   2.86687803193719        4.15005512192664        6.07053831153413     
   6.72962248913975       0.300710628273739        2.09724130942655     
   2.87730016710440       0.280264877172236        1.99955119132930     
   7.02272919116517        4.20386677532986        2.05197037308599     
   2.99599877398998        4.25482322548636        1.94729359812058     
   7.13673290338629       0.521251953785429        4.12941746866294     
   6.41376590884497        6.11665204043434        5.71401084344680     
   4.70715956091856       0.559446890084312        5.70049654224138     
   2.32826064346952       0.343076868739733        4.05645970924542     
   3.20872243685233        6.35985586598271        5.91181225968728     
  0.575858900315234        7.82441562046425        6.23810134093805     
   6.76244065438511        3.71546663179895        3.98388304165535     
   7.15974209339738        2.20529893008060        6.40913246919252     
   4.66896292650036        3.78630946209432        6.29020650940788     
   3.47607161929879        4.02593961688222        4.07797213501291     
   2.31396736666460        2.05695674771614        6.36232936703757     
  0.956814712537341        4.52448219422878        5.69942506153300     
   6.41881309677607       0.115283394530802       5.576994417804151E-002
   7.15463613025388        6.37185786207745        2.49280350432929     
   4.69510260104690       0.129454780949355        2.52469790007552     
   3.12507088694621        7.99108560124128       0.165365402696640     
   2.54261250588852        6.24910728682729        2.44308285711725     
   1.12088147600064       0.308350277956009        1.60322574976304     
   7.39108590439684        4.58145658272850       0.164157629310326     
   6.53346698821829        2.26680145869993        1.69364430335302     
   4.93313592134645        4.46163062386307        1.55547392759993     
   2.58081998846856        4.48361214600239       1.300343517993026E-003
   3.18175755042400        2.21659020996248        1.79422668755877     
  0.806754387492296        3.84835933686488        2.47040049693157     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.010102506763     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.545096405176144       0.824151629398425       0.177896811590994     
  0.721772520682141       0.250653752646954      -0.799253563737032     
  0.646539989698934      -0.592358387401149       0.883034456409478     
   1.03362268552238      -0.309274290894717       0.295265347976167     
  9.273890205934899E-003 -7.643082739781740E-002 -1.666189709155290E-002
  -1.32431754808611        1.52233893137726       0.742106059256659     
 -0.842396521342682      -9.544284254553952E-002  0.610347549210753     
  0.215216839044164      -0.527651596310980      -0.182599887779040     
 -0.465980961530920      -0.541756607237307       0.177072105327857     
 -0.454633391077725      -0.182979823225742      -0.626030014890266     
 -0.293973703389224        1.67749254773137        1.36280715902849     
 -0.370262641716560      -0.252433664626845       -2.21620014266068     
  0.770091230570943      -0.733234687881310      -0.397811147228080     
 -0.738669592270943      -0.974352410575098        1.38867268223936     
 -0.979986160027528       0.944679142753427      -0.209929200953497     
 -0.776248094382633      -0.106827487434767        1.18030651129459     
 -3.561536771568473E-002  0.695605101679355       -1.41399295875133     
 -0.147073189008153      -0.413710467477199      -0.158124034866201     
   1.51289960291518       0.598706606120115      -5.656186471942964E-002
  0.154535686898424       0.846168342167521      -1.871149649744303E-004
 -0.334318156531700      -0.146005148691408      -0.299539765823337     
  0.796868379777021      -0.564190863105658       0.478400398278390     
 -0.553661514616484       0.271872582197606      -6.369359632425059E-002
  0.106434223721161       0.585166937068606      -0.379318366389256     
   1.10183523262287       0.607283310828595       0.256725054274073     
  -1.31402039323900       0.240416064777954      -0.137343550709862     
 -2.950299198909252E-002  9.938998161099345E-002 -0.471560451115499     
  0.286332170281106      -0.501108138020084       6.081985000288740E-002
 -8.973536154678266E-003 -0.729127021819690       0.432931586608338     
 -0.708800502247724      -0.494812225638784      -0.503156108902156     
  0.164462725154001      -0.644852643560912      -0.228023166912894     
   1.22491079667459      -0.511685868835605      -0.555168611476906     
  0.782858611187668      -0.580982821167129      -0.754357871492929     
  -2.19875985785814       0.911984223729399       6.600011747712170E-004
 -0.101693659215536      -0.336314528503679      -0.790606064508888     
  0.608826774458608      -0.812022187836643       0.491948834326323     
  0.524411803926034       0.471602261406539       0.850319837609784     
 -2.767627631996717E-002 -0.243007729986185        1.18692430748978     
 -0.247479635343676       0.106811624169686       3.235836844755888E-002
  0.736575433010922      -0.271883068981825      -0.391929858805186     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.82680964661311        2.89374513811532        13.2928617224463     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.05406824237124        4.77455627909041        11.2924433844388     
**************************************************
     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
--------------------------------------------------
  4.988342763049464E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08834806167851       6.463375097763777E-002 -0.101118201443675     
  3.505217080232790E-002   7.98788668643842       1.380340113115067E-003
 -2.732730559446375E-002 -2.986905124573570E-002   7.85821610710515     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.68951683965689        6.07109357774163        3.88763866309256     
  0.667034851277966        6.36561965142162        4.20242569272973     
   4.78925989329254        2.23207610746865        3.73374373997859     
   4.83270268619259        6.18684615797999        7.65879162123226     
  0.793024748505722        2.20767089019359        4.31958186419344     
   1.04311538504862        6.14557565132700       0.112661376603949     
   4.95941971990093        2.08310656648930        7.75788875890660     
  0.779719243009122        2.34627702218222       0.364068350386636     
   6.73945375361572       0.251913425661605        5.98936141938765     
   2.78984846127906       0.244236548657451        6.06688033184417     
   6.89792105375950        4.06596535370937        5.85653321508121     
   2.85300794338864        4.16498485379534        6.04246773496758     
   6.73321223613800       0.306304848888567        2.12566723457285     
   2.83274554585184       0.280912412055010        2.01986413761668     
   7.03387778500143        4.21733312589072        2.04230830235823     
   3.00035168404514        4.24269309547688        1.92190690612111     
   7.10171831375919       0.545181267252006        4.15900101457531     
   6.42326060425173        6.13604666749306        5.70035637369384     
   4.71649648856537       0.536768846241074        5.72129056426301     
   2.32049217256309       0.359294812300507        4.13394688063709     
   3.23292059505658        6.34809632554956        5.88749203683038     
  0.537808528645110        7.85810439379421        6.24745002737464     
   6.73283550089666        3.73653411594622        3.98669093888292     
   7.13372724672554        2.23389204077548        6.43199525146123     
   4.63367985448235        3.84156095233364        6.26332836430990     
   3.48738729661987        4.06870447484665        4.08348909655971     
   2.30931107833417        2.05297743991449        6.34595439855964     
  0.967870858806597        4.48474805111254        5.70682403406517     
   6.39992560157481       0.108468127993633       5.706688933420068E-002
   7.11357276483975        6.35570420123161        2.49163554555734     
   4.65566989314905       8.115837084268690E-002   2.52378770323299     
   3.12524913218329        7.99622491405529       0.202316551493261     
   2.59127029086673        6.29448464251370        2.40116139374975     
   1.10524884381450       0.334953082813501        1.59329106431945     
   7.40323737959631        4.56736321836420       0.116272600428254     
   6.51743188172582        2.31051908552986        1.66541309822971     
   4.91527447194034        4.48595807767974        1.57123374755990     
   2.53449502090255        4.46259527937079      -8.993386841432385E-003
   3.22463614390084        2.21954555048839        1.78862746032823     
  0.813158421516616        3.86160104569559        2.49484941862334     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.902545660720     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.717636107402013       0.896898365037132       0.133512386411906     
  0.665947877707127       6.833710167133603E-002 -0.345404663118028     
  0.615859716350063      -0.798311129986378       0.726567923297300     
  0.912499029479849      -0.348756093192267       0.372630981250272     
 -1.334416297946398E-004 -1.470847890453690E-002  0.224910273596460     
  -1.32705453918367        1.54431610830376       0.460304784383857     
  -1.25451035428357       0.141493779688235       0.505850232999874     
  0.413488446294492      -0.345807484980153      -0.425644835922289     
 -0.246401632037190      -0.574332145031072       0.244572183189465     
 -0.411139909326832      -0.111519286740364      -0.262943602341788     
 -0.220384772271873        1.91254003187574        1.51563554577176     
 -0.451803721154877      -0.229875685743876       -1.82960395227467     
  0.291954608151084      -0.584084308360263      -0.629468115602288     
  0.553399179154557      -0.972323566425207        1.35061464440993     
  -1.30096919219047        1.03141500433109      -0.200832358304216     
 -0.686015044256001       8.022359983608403E-002   1.20588135508229     
  8.109175690903238E-002  0.620145122511736       -1.72025325691619     
 -1.732022559553212E-002 -0.278361930237501      -0.111672746541975     
   1.54564808936079       0.760312789169119      -5.347616087882051E-002
 -5.972621919844671E-002  0.642083432449671      -0.716876891587257     
 -0.632431954554058       0.125845277522701      -3.810673048978704E-002
  0.844737041217899      -0.796522204506998       0.469388901928404     
 -0.438226917165580       0.157572913413826      -0.181246580325446     
 -4.186829929169983E-003  7.971912039724569E-002 -0.580124392621048     
   1.69276632218858       0.175502654590714       0.668342821230899     
  -1.50112326577517      -0.103626359298397      -0.502386130816499     
 -8.383181367014380E-004  2.412705195028134E-002 -0.352582518251938     
 -0.119428526182883      -7.465396318589600E-002 -0.404518692148478     
  8.817269566988248E-002 -0.644129791482045       0.493804186687169     
 -0.290585859586095      -0.488446173730725      -0.389174677802050     
  0.426533299896910      -8.906184879475428E-002 -9.282785743709425E-002
   1.09860673961263      -0.536196873160548       -1.21173702616795     
  9.490928940047787E-002 -0.661695334307977      -0.520595680980056     
  -2.64626103005701       0.748300299408846       0.311489520648381     
 -0.197494488758892      -0.195001730942387      -0.464633243571918     
  0.781315242739427       -1.00162052399251       0.745941991908579     
  0.556176290268709       0.395408786204482       0.657832168961018     
  9.093759710438457E-002 -0.230449953795568        1.20401910610946     
 -0.496413601859388      -8.405142262097628E-002  0.191127618098737     
  0.849947889640444      -0.239939052866001      -0.492871648281398     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.4617885127266       -1.74076736510084        13.2296358152452     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.09865723370374        3.79952385540771        13.0728059253763     
**************************************************
     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
--------------------------------------------------
  5.086299541089798E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85165968235808      -6.434078758080423E-002  0.115030683522133     
  3.488211893427946E-002   7.95575192083291       9.765521276788255E-003
 -2.805016706498517E-002 -3.065914693383034E-002   8.06608151975543     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.54462271502139        5.74015894316551        4.38314822415110     
  0.420291187208633        6.07605923321824        4.59481969963346     
   4.22920278554618        1.93569466951359        4.24475594861089     
   4.31666487336912        5.84855522317547        8.10089970614059     
  0.514805473607227        2.15672262887376        4.19052853551484     
  0.505544449447101        6.01002009509858       0.352800396442668     
   4.40502997491271        1.82876076799632       0.155014059330581     
  0.400467823202993        2.17099474637464       0.428208358803012     
   6.28455581615491       4.529831518872240E-002   6.45093438928987     
   2.25420951663265      -1.128475357879512E-002   6.41977202968900     
   6.49802458043074        3.83191348805089        6.36793949090063     
   2.49062774426557        3.93362961275319        6.29757958084441     
   6.32884047431805      -5.195392906547126E-002   2.57455057162437     
   2.31474102496034      -7.488944055895282E-003   2.43528869953782     
   6.26795004385526        3.99755635314445        2.32039478452312     
   2.45739530652587        4.05036218176842        2.38123363713825     
   6.90635299285825       0.348216810683434        4.42767971583773     
   6.14398676645347        5.97465379389163        6.18459986752024     
   4.25279385261968       0.160407984672182        6.39851562458401     
   1.95574317870316       0.258398510946054        4.32487654874600     
   2.85941224944986        5.78137488622983        6.30517192427530     
  0.295042699733827        7.45992577226147        6.72424925523569     
   6.26180172847937        3.27541412236501        4.43037683214161     
   6.47350607666645        1.89294991146288        6.95530366279821     
   4.37178989949581        3.73182120787818        6.50340469070929     
   2.82591747817789        3.73579293639544        4.37389143251296     
   2.09720151319509        2.00998915336630        6.39170953065014     
  0.691045168226849        4.13880583939742        5.94696982324030     
   5.92480887546998        7.67670084000733       0.696420158872349     
   6.64289423195093        5.83390896602287        3.00062585129925     
   4.34721910091956        7.83688678462351        3.26703029366683     
   2.47847301624794        7.86895884015669       0.606349820604330     
   1.81567051068355        5.85560118892918        2.44869046961350     
  0.312582905312849       0.507838641586727        2.00888165862092     
   6.66941189767796        4.40019286433335       0.225603977659514     
   6.04465705906403        2.24576611862269        2.05765706012108     
   4.31670610444068        4.61968955089411        2.06991997156311     
   2.23747031638106        4.13936460903231       0.143372112130814     
   2.81345026306824        2.26331156211395        2.17756521032227     
  0.596764915457620        3.64742799042853        2.36869414210692     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.640400331169     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.580435765504741       0.386949467724383      -0.175993159009679     
  0.520855975458506       0.879702364877445       -1.28603675728535     
  0.896778921376655      -0.656132001616395       0.729894148773972     
  0.785664067802952       0.202284589008064       0.719254242900861     
  0.300539949959203      -0.198162340196554       0.413590264348054     
  0.257466278961553       1.156654580608983E-002   1.52921423268241     
 -0.797358802072282       0.254007542552793       0.847899762197738     
  0.938513923822166      -6.827581068044145E-002 -0.180500339061857     
 -9.424528906756813E-002  -1.28547968157297       7.147967633191923E-002
 -4.481528642695021E-003  0.276349455395730      -0.145674332088688     
 -0.750456704188960       0.148478631859416       2.729480942768875E-002
  0.123812868802547       -1.17161439856024       0.825123436198130     
 -0.211024640028240       0.409002691055324      -0.178623486160199     
 -0.366343880370159      -0.174586420536553       0.624518859601438     
  0.763776508419584        1.32764374952480       0.725957449278491     
 -0.181397866831313        1.02090216660214       -1.12582988786678     
  -1.45457677938585       -1.03864528413035       8.271905578357153E-002
 -0.515001086149779       0.390952581311143      -0.773660671584349     
   1.89076488474903       0.365162016024364      -0.180323105880963     
  0.155680989697535      -0.912261828127618      -1.375265036797347E-002
  -1.01735745659222       0.859569700226935       -1.12424625803753     
  0.413983333366489        1.14449024218022      -0.552310681354129     
 -0.452043353254071        1.64309349998069       0.558045503127609     
  0.246859129053158      -0.655337906652157      -9.889245619691911E-002
  0.188776231278861      -0.509427222828336       0.597730550858085     
 -0.490064066888015        1.18437630959437       0.361176139583558     
  0.250377154843990       0.802016895103417       0.565326298434149     
  -1.44102740093613       0.537895549556525      -0.104279536794119     
 -0.274119584926588      -0.108167397293324       6.814863149805667E-002
 -0.285353931356895      -0.483542310582612      -0.160574998947678     
  0.680578656382848      -0.777872970262635       -1.31447699187341     
   1.15954629782868      -0.244948233487997       -1.55585025761005     
  0.650647066573477        1.15127974571606       0.686311747963291     
  0.365244611884573      -0.415808677242788       0.152777736447726     
 -0.443145473373587      -0.833763679842305       0.449187381838625     
 -0.809650488926275       -1.18842762211549       -1.00043492457759     
  0.754211952953076      -0.310472887219855       0.652355640252303     
 -0.155187623463418       7.278842814528172E-002 -0.411376703594085     
  0.503973461172402       -1.86205554429676      -3.866214468335966E-002
  -1.45701860650360      -0.160248156945593      -0.270655923374929     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.9357690545362        28.6425804666615        1.01118964126339     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.960731377543600       -6.20743361926938       -2.30460737833239     
**************************************************
     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
--------------------------------------------------
  5.086299541089798E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09784690487663      -3.339288325375950E-002  0.208365003420691     
  3.385499928946450E-002   7.82602182100515       0.142034479428413     
 -2.799294697527930E-002 -3.059660473458998E-002   8.04962736078644     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.35451491808189        5.73375250298650        4.45352689993761     
  0.350566609631971        6.08029154777318        4.49676803231200     
   4.48046605384980        1.77260625271112        4.25515893274120     
   4.45631430482122        5.71095104190992       0.287642933601860     
  0.383405267377647        1.94153290236684        4.47386239421608     
  0.534851745361361        5.96009985771962       0.744680816079191     
   4.39796103562628        1.73195235829501       0.429541502085456     
  0.254648663155395        2.07771888457314       0.432586458615571     
   6.64021978858185        7.74858379513072        6.54341093361111     
   2.36007641826700        7.78510764052467        6.44296621782184     
   6.34774792353081        3.82026493952083        6.60594122538023     
   2.02722892915965        3.87067821596594        6.46382232246158     
   6.43306392579841        7.59958721569263        2.51477333809066     
   2.38609873968415        7.78024195903304        2.55290732893169     
   6.44877115525102        3.89364811181093        2.71899842831123     
   2.34845923739143        3.77439768417281        2.49220837306023     
   6.92265753982725       0.114299687726291        4.58868931035948     
   6.06148604686038        5.89679848857930        6.24184527795523     
   4.32976869207803       0.213571394086120        6.08927379241932     
   1.95052898985936       0.130309487842765        4.40347685448938     
   2.91856615730869        5.73277683146395        6.24507858908604     
  0.569612917401905        7.26198675595591        6.68182400177198     
   5.55383901695443        3.68219460593838        4.81023590483003     
   6.52352297634132        1.78104123811326        6.74582187172182     
   4.60048478401071        3.62243114011538        7.19464904297405     
   2.57954678124901        3.51816236064148        4.53426902958114     
   2.06079262599257        1.97551212987259        6.87579617048444     
  0.113705037706274        3.99933932005351        5.78854819759384     
   6.05137574820734        7.57748164969029       0.596930854950766     
   6.95352097085258        5.85642448400769        2.89820428634361     
   4.66633265701313        7.47092574695693        3.00288851817016     
   2.66702297802105        7.54465894310843       0.587979074481778     
   2.02042659928949        5.80569063217587        2.91625268636769     
  0.132510840128907       0.201045863838411        1.79268729418390     
   6.91301673401185        4.08084776482428       0.531677170582979     
   6.07692785602188        1.77687579231910        2.17453485860326     
   4.42541387745844        4.34099165204951        2.30409312666773     
   2.06762678739638        4.09701891725540       0.401581817654047     
   2.52226709087166        1.82685996108296        2.12811874331355     
  0.180453851375383        3.59976086384468        2.77689694819991     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.671485778235     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.270561601621550      -0.830410854754874       0.618921807569412     
  6.129766360916788E-002  -1.55500210040568       0.785112077553158     
 -0.819427248346355      -0.292470123195864       0.821459681042677     
 -0.228956074930967       0.250377401657447      -0.220780893001629     
  0.220035071249201       0.940779100547613       8.243034398274648E-002
 -0.252674179744699      -0.383281907124354      -0.738618502556553     
 -0.168019398037773      -0.262508019912765       -1.03798113787039     
 -8.035249907509154E-002  0.325295569040273       5.956838484759830E-002
  -2.19238312576789      -0.779415609594667        2.14988851785093     
   1.74912309676467      -0.397565007391612        1.48019127629420     
  0.182470682669893       0.278021843739869       0.104925429733027     
   2.75549015687013       0.136178486238121      -0.102099846784159     
  0.480785359430517        2.25439469149678       6.663062169855610E-002
  3.831752636131281E-003 -0.806219568596302      -0.371892845105782     
  -1.40605856266380       3.318437348743371E-002  -1.25401547099289     
  0.224970632733587        1.02143470260699       0.267777570974202     
 -0.170632640113630       0.743698276044447       -1.31407795169915     
  0.529804292524847      -0.943206170909872       0.608387460051292     
  -1.61148261365797       0.542468471630147      -0.116387755984784     
  0.402120710387620       0.661861512094122       -1.16219283599096     
  -1.57244997754094      -0.577198779170409       0.719988257048684     
 -0.290661944350220       0.275692552540094       0.651697980175358     
   1.75244023205733      -0.294888606981898       -1.05260847970918     
   1.28468492964671        1.07086669401481       0.242350188966988     
 -0.129064472694512       1.758993194276643E-002  0.173559268173157     
 -0.107234794122335      -0.548991758000389       0.406394209588621     
 -0.775057809077165      -0.164346535366730      -0.636607295154218     
 -0.576556639016599      -5.301500808547210E-002  0.409370466037656     
  0.260429028082962      -0.670018028183336       -1.08615259853675     
 -0.656681134789683      -0.761662100213113      -0.379554289196980     
  -1.17641017730727       0.521561428892932      -0.267324856555674     
  0.318559660471790      -0.566173494668019       6.406638841176990E-002
  0.435917808052959       0.471703914651560       -1.20468470363729     
  0.604812993440504      -0.129210111579258       0.615548516233553     
  0.246311875499935       0.204515950606320      -0.396802124269927     
 -7.214528729371504E-002  0.672005347717662       0.916714779801523     
  0.663986188552206      -0.737322189364013       9.288792526720371E-002
 -0.644987070457825       0.513902146084898      -0.121752207322315     
  0.411018072120289       0.470644800728801       0.441939761362684     
  0.646188551093484      -0.623157780030560      -0.331071484293896     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.61845929203224        19.2979153748812       -6.37371808774605     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.37904378785782      -0.177586164356427       -5.89632032025050     
**************************************************
     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
--------------------------------------------------
  5.086299541089798E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10823465761136      -4.017446200265273E-002  0.210026737297751     
  3.377794015583058E-002   7.81510877333010       0.150461376534893     
 -2.797733325005393E-002 -3.057953875796534E-002   8.04513749161294     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.33553687403710        5.72182489351419        4.45493197922962     
  0.352254202518674        6.06784572392388        4.49016479059315     
   4.48573334911469        1.76420474814895        4.25187619233834     
   4.46264535807197        5.69889084336366       0.315518199411931     
  0.372413550783703        1.93723348625876        4.48385020276024     
  0.514334957201980        5.95580773947805       0.760569596056401     
   4.38224465247992        1.72235263860886       0.441564765854442     
  0.258678419043232        2.07094662362510       0.427593039835547     
   6.63715156097386        7.73881454094678        6.54017361582735     
   2.33623173279826        7.75291032933437        6.46498673654289     
   6.36295163860836        3.83154611858546        6.60139131277875     
   2.03903599426951        3.87043657310071        6.48174902968375     
   6.45281940898491        7.59258622995021        2.49628121137960     
   2.35602797736847        7.76707505123265        2.55680156086231     
   6.46498486841243        3.88333483286069        2.74253156367212     
   2.35903732618951        3.75341529885717        2.49970219161307     
   6.92711259126323       0.102551808473948        4.58153725820599     
   6.06866371126748        5.84247371699805        6.23994670661005     
   4.33140171978689       0.208532858519673        6.10293108976540     
   1.95829218034110       0.121600438367265        4.38594054222818     
   2.93636435447654        5.70714426609284        6.21303113518649     
  0.613869357762329        7.21549248764968        6.64000224329887     
   5.54502633652476        3.63319551079979        4.79963964040297     
   6.53144409303749        1.75697610823564        6.75608388537606     
   4.65060542726643        3.59758299995552        7.18820580595258     
   2.56768578906918        3.47859694094739        4.53825486765789     
   2.00323168366286        1.98026059270858        6.85380959767669     
  0.102460926940092        3.98335390262171        5.78012006280578     
   6.05399075495117        7.61433681724135       0.602297737235839     
   6.95186078074553        5.83466852449337        2.90621283988506     
   4.67509922508664        7.47468975583289        3.04758550577494     
   2.65097327523018        7.51973100387450       0.584784915017825     
   2.04407634900054        5.78973216251439        2.96124816792440     
  0.156767713822832       0.190316670455430        1.81554749323085     
   6.93575196767465        4.08567519589979       0.488686298951864     
   6.11289583049636        1.72073425285734        2.20194678642682     
   4.47305960145804        4.35382745325588        2.31096413304748     
   2.01792290735178        4.12480895743159       0.411029444260529     
   2.55277654522298        1.81332105001176        2.08931757657931     
  0.185470870491318        3.56502256473411        2.80335290587466     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.484740838729     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.858622743896214E-002 -0.826894940425792       0.414301973511943     
 -3.005308006631655E-002  -1.56980085192700       0.807527454733125     
  -1.01898402482434      -0.715717990532201       0.876162513791117     
 -0.184356442777110       0.257550711469649      -0.485249375782847     
  0.318447526035117       0.792854777794551       0.200676395684495     
 -0.152686595355854      -0.497671678451981      -0.858126661423668     
  0.166657119472971      -0.333222448992430       -1.16113643260325     
 -0.272478275816373       0.422059508845467       0.149450493476590     
  -2.17440660806580       -1.05781289445019        2.05145026126099     
   2.69941819617861      -9.345181376798367E-002  0.942445041374719     
  0.322428072460639       5.935024947897231E-002 -0.144631881277504     
   2.41060521649883       0.140971742959285      -0.546202175811985     
  7.513380089106660E-003   2.01194295597413       0.843237486307857     
  0.225509270215332      -0.824605025505759      -0.245233462111346     
  -1.36148228349090      -5.453475464013963E-002  -1.16633779651310     
  0.123565317099889        1.10442714902481       0.342471029431920     
 -0.144328369404171       0.670590389464702       -1.16191700641683     
  0.553597754173034      -0.841797317570128       0.757355807377772     
  -1.57155897105989       0.505924346316347      -3.083183782792512E-002
  0.386088882031215       0.760191372384941      -0.877075915331850     
  -1.75559674231354      -0.667649747224927        1.20849371820706     
  -1.39291161360393       9.773705973455656E-002   1.04194600501168     
   2.04001008632527       0.165404367436477      -0.786244776668834     
   1.38946965425978        1.56508451023958       0.202134790686525     
 -0.784932666394808       0.159469331079152       0.493294611893225     
 -1.671226421498907E-002 -0.459167721104017       0.440325448140183     
 -0.596418242706973      -0.227132379743916      -0.420813293317894     
 -0.428961051298374       7.046070015222355E-002  0.425653504437355     
  0.276125256297452       -1.08360844565802       -1.20781160593594     
 -0.591444186177619      -0.638254286883188      -0.578089898303624     
 -0.848317707891743       0.449639941915428      -0.681180141001046     
  0.334419361641486      -0.617565537879344       6.387165994150618E-002
  0.433602904129894       0.475469680305365       -1.48621986549707     
  0.554693787711741      -8.689339031022358E-002  0.440760482380342     
  0.227490732178645       0.173521987572787      -0.146487825616081     
 -0.198642952128393        1.19026646987117       0.636395800174258     
  0.417303235228523      -0.886191650422158      -5.619741474649174E-002
 -0.269249326416324       0.311443628677729      -0.170904639986873     
  0.289335735013271       0.487288807605718       0.473219933076758     
  0.541424834475488      -0.371860858554209      -0.595970645434825     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.72034113409463        25.8417109609410      -1.039215684402620E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.62276905980687        1.08783872238400       -10.3263876616074     
**************************************************
     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
--------------------------------------------------
  5.086299541089798E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11844577350399      -4.386391816677477E-002  0.210711201219472     
  3.370198082603433E-002   7.80441729783230       0.158851468991760     
 -2.796296964702809E-002 -3.056383917889819E-002   8.04100710648233     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.31765423486040        5.70794096787800        4.45660946190379     
  0.352728220391346        6.05417100146226        4.48603484261744     
   4.48856086465988        1.75630815504257        4.25101784731189     
   4.46945375768048        5.68799256339102       0.341878677626965     
  0.361433745686165        1.93400059366374        4.49376581879627     
  0.493929418582517        5.94906786956578       0.775629216521254     
   4.36622062510732        1.71473303671548       0.449690893420558     
  0.261372195891473        2.06567455842316       0.423099796961862     
   6.62358892702710        7.72515345546075        6.54459745556249     
   2.32426047869564        7.72195813950842        6.49180556694279     
   6.37899480869732        3.84554305483503        6.59603304462964     
   2.05992617412478        3.87011099856108        6.49780191735993     
   6.47295524361951        7.59570835225707        2.48031353329135     
   2.32715173398795        7.75262786733539        2.55773575320219     
   6.47634398232324        3.87559717821311        2.75857769847429     
   2.37036913696302        3.73856898744825        2.50774415305906     
   6.92810336479263       0.106156835997853        4.55879042102245     
   6.08870488050109        5.79215550933644        6.24494303146133     
   4.31418189628579       0.209888309449912        6.11395260975981     
   1.97149711811068       0.128944250272741        4.34943513193894     
   2.93030585328344        5.67245070427344        6.19869558498760     
  0.626714435522716        7.16993363962091        6.61712741140239     
   5.56611305485861        3.58900996911047        4.77703940439084     
   6.55444055880610        1.75110240506048        6.76508021737292     
   4.68697087856541        3.57762130610948        7.18983106105638     
   2.55302967353963        3.43544594299885        4.54273903888113     
   1.93555090297923        1.98268509794381        6.82405697464965     
  8.678049515521424E-002   3.96310551098347        5.77673508056463     
   6.06002774369250        7.63562640242031       0.585392023375036     
   6.94566625488026        5.80801494418812        2.90370293561260     
   4.66710033461999        7.48063279139155        3.07876066493796     
   2.64152537477233        7.49291832624345       0.586696334635357     
   2.07446735503063        5.77832550821851        2.98203738503537     
  0.191940307007716       0.177748031165131        1.84127775137918     
   6.96060301526254        4.09232885434027       0.437725351991436     
   6.14707044945904        1.68796432462456        2.23750862528560     
   4.53005214241780        4.35573666952766        2.31566817805252     
   1.96737802694828        4.15862711333603       0.423387302855451     
   2.58659677340046        1.80769339368678        2.05764010544027     
  0.197685308980308        3.52251810777952        2.82595108584420     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.612239294845     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.349516260670771      -0.752140193468454       0.213087563923976     
 -7.549643285573064E-002  -1.46587440055588       0.735225594671824     
  -1.16579416316615       -1.03302601668170       0.832523331617343     
 -0.136644339772288       0.283688114363637      -0.593677175661928     
  0.363489218703159       0.601832736461455       0.340570294208939     
 -0.127265408062300      -0.533829598313300       -1.01648506894584     
  0.514511486081108      -0.428663261488091       -1.21625911314957     
 -0.438923521280919       0.491056215364403       0.231623168811944     
  -1.98007075196943      -0.978650308897010        1.69173621507046     
   3.02052011411388       0.139095882987979       0.409453103650877     
  0.449729332173449      -0.225938637208128      -0.320834270989033     
   1.93734110913136       5.906839566296677E-002 -0.860213453314849     
 -0.370573284875518        1.54883577905841        1.53090030746524     
  0.521866472002668      -0.692050968757342      -0.165929709933615     
  -1.08341084474804      -0.238921848405137       -1.00722165845466     
 -1.972001783364300E-002   1.09083539155541       0.366448218024822     
 -0.195235201152985       0.395782813370432      -0.594102153639544     
  0.397152112247032      -0.678895147518856       0.715333427824604     
  -1.41085166064363       0.391006093295610       6.401690599149822E-002
  0.311343967368054       0.642518785851691      -0.299133840467245     
  -1.70507721506442      -0.603177630639265        1.39245263482668     
  -1.86147559665900       5.738082596311513E-002   1.16508548373676     
   2.10042458051828       0.631354149261684      -0.447994444057876     
   1.34998289682536        1.64487183715309       0.140556848134036     
  -1.25217877637549       0.264459476968412       0.599667940911882     
  0.162392159795901      -0.251391132395741       0.486192319226151     
 -0.335339091226044      -0.293050817627899      -0.201720807265122     
 -0.192516131045859       0.314349451379401       0.378030253346906     
  0.265752574747117       -1.28896724107925       -1.20241566474518     
 -0.480987298103147      -0.419798332888170      -0.640096948258778     
 -0.437594278723510       0.306467428600459      -0.983464767533016     
  0.353985028128948      -0.605700371083811      -7.122367686490430E-003
  0.337065759672212       0.399748407697430       -1.50309194976249     
  0.286572473533337      -3.620209856133115E-003  0.265995517771896     
  0.166926988629078       0.158667480365918       9.602781838521604E-002
 -0.322711402324252        1.60161484265094       0.283278636986835     
  0.129774230288189      -0.930564158770632      -0.144652253654127     
  0.144195399853240      -2.401625089115653E-002 -0.281955371950456     
  0.153450177118174       0.432379288727079       0.479070953420841     
  0.266610556372847       1.277899072142173E-002 -0.909268990832950     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.90837380490337        29.6498484352977        3.37663692516394     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.537453177148166        1.38703600822273       -12.7812241340343     
**************************************************
     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
--------------------------------------------------
  5.086299541089798E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12966218571516      -4.807617549489770E-002  0.212001665777229     
  3.362418219860654E-002   7.79444495486182       0.168684958360040     
 -2.795258878525076E-002 -3.055249278064043E-002   8.03802199494241     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.30086307502521        5.69298671676813        4.46150247331296     
  0.352935570077908        6.03820402203549        4.48497277320687     
   4.48962986332242        1.74689091469782        4.25380322311749     
   4.47686719087724        5.67844096837368       0.368173631291350     
  0.351764956817886        1.93220220312024        4.50562907026640     
  0.473607764794525        5.93927336611312       0.789908071120587     
   4.35174149757065        1.70577648360458       0.456789124808901     
  0.261466769019782        2.06196527197849       0.419658290113285     
   6.60294439675878        7.70799720238406        6.55891849197681     
   2.32588368214008        7.69164681908220        6.52316893787251     
   6.39894998045370        3.85910034884290        6.59285467916291     
   2.08609648511434        3.87041424072763        6.51443388283628     
   6.49222109749475        7.60559567217802        2.47090094245816     
   2.29980279302588        7.73657591306768        2.56129948040561     
   6.48469186063565        3.86892734231944        2.76970719530500     
   2.38075779398726        3.72779552059794        2.51859355174464     
   6.92569055153398       0.118692426345346        4.52813686306991     
   6.11933312606864        5.74391807111382        6.26517729250407     
   4.28408636688235       0.217165142152239        6.12604952512927     
   1.98993094081604       0.145362022717618        4.30349080924747     
   2.90408955582374        5.63104217806682        6.21115423339564     
  0.605008288110653        7.12931362155553        6.61173327498407     
   5.61752860975083        3.55392539429342        4.74652377545774     
   6.59546128333397        1.76251668697692        6.77189418114986     
   4.70815172182062        3.56198467472405        7.20199313171296     
   2.53807329667964        3.38855628733170        4.54954256433618     
   1.85944336137866        1.97739063028160        6.78979557623710     
  7.324135042179188E-002   3.94463584181794        5.78069361654604     
   6.06733818613949        7.63716454233977       0.552332817957744     
   6.93573369290761        5.78030596963192        2.89328971717777     
   4.65282009160683        7.49098389715278        3.09724113468674     
   2.64126983888017        7.45822719380108       0.596352964387180     
   2.10856946535582        5.77021928339369        2.98007800063150     
  0.234626104846317       0.166727321129771        1.86728603379546     
   6.98822851070682        4.09910512749625       0.387965285622377     
   6.17536194006444        1.67833098054185        2.28027130944009     
   4.58838429889539        4.34610715326634        2.31788528783976     
   1.91636921320281        4.18887133576346       0.437873794754864     
   2.61794995045400        1.81337241682252        2.03464489549508     
  0.210643683326198        3.48161455440370        2.83455026123910     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.999147918359     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.570772192887426      -0.597809316090897       8.361435166545207E-002
 -0.156874199234639       -1.20996963130798       0.668499683267184     
  -1.18494754224670       -1.15913351078525       0.741832127418765     
 -7.238328134047202E-002  0.309478053667270      -0.617944410127643     
  0.304819323635863       0.337075716437282       0.492755427250485     
 -0.164582199854050      -0.430877739097031       -1.20518982846611     
  0.843144624821038      -0.509978492190578       -1.23047375419955     
 -0.579074266250801       0.527271013027314       0.279128858158593     
  -1.60106587029495      -0.620668202941773        1.22059436731829     
   2.41485442457970       0.189864576176129       5.066415545105317E-002
  0.450549676393641      -0.668763705660618      -0.347499800682432     
   1.35434289051213      -0.271442500295155      -0.965305837189812     
 -0.546879054960360        1.01953121854592        1.98271574431055     
  0.936994065687576      -0.422512860413778      -0.240792987596173     
 -0.685788119268443      -0.490478184962883      -0.859160899710165     
 -0.190806247568788        1.03744536591065       0.326886946447782     
 -0.249929658720907       1.272693623180578E-002  0.215070804000728     
  8.924991812764049E-002 -0.344810621593232       0.469757327161802     
  -1.21575586548467       0.226271172599072       0.119811967413875     
  0.197188285554930       0.394012518976661       0.381143165999376     
  -1.34789852310220      -0.340881246087408        1.17114408769573     
  -1.41967823222175       0.231564609325623        1.07184002382170     
   1.89355490931146       0.954220580415819      -0.129000820158161     
   1.17842999058127        1.36281504444339       5.614387320786130E-002
  -1.42667284910982       0.332671208411709       0.497240138507865     
  0.392925402395493       6.234848711003562E-002  0.480827352347851     
  1.106049818737515E-002 -0.288174578611977      -1.905963080034187E-002
  6.167947992878251E-002  0.620028148487768       0.239434319840545     
  0.218587565401246       -1.29139928920010       -1.09847259271258     
 -0.335534714200710      -0.257394637784338      -0.558253194672877     
 -0.184555964625000       5.315316321918382E-002  -1.06558574283726     
  0.370992386221482      -0.503887810594371      -0.112251981413924     
  0.192314002059890       0.231901427742128       -1.26613637188898     
 -0.134334917821896       9.251098009207352E-002  9.767409326095429E-002
  7.502788511941286E-002  0.146022225682977       0.362958127794844     
 -0.413058801050380        1.90681553814152      -0.101434840233323     
 -0.125985087728339      -0.897792632852640      -0.112759196184120     
  0.575732669346474      -0.449164998534883      -0.405677149878419     
  1.401942720498962E-002  0.262871453525766       0.481355248848832     
 -8.659520105242151E-002  0.464352588440645       -1.14541247467498     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.05367680401677        29.1907261768534        4.97211726832554     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.30969239135106       0.111179414141420       -13.3554185194783     
**************************************************
     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
--------------------------------------------------
  5.042548511667854E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14243073017967      -5.192749485436573E-002  0.214344894447719     
  3.355314406000456E-002   7.78560590850229       0.178002184255227     
 -2.794493652461846E-002 -3.054412877399673E-002   8.03582151756309     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.28570490996771        5.67825050116392        4.46795084355226     
  0.353362047602015        6.02133738372107        4.48423245328883     
   4.48930706715060        1.73610755699960        4.25870914190453     
   4.48430466075370        5.67081414609142       0.393476491366127     
  0.342363663582160        1.93246807900343        4.51858671764145     
  0.453103892235575        5.92636045445062       0.799851231121001     
   4.34037085258660        1.69505138803574       0.461510402806693     
  0.259910521352731        2.05901374731835       0.415621273427347     
   6.57694268680792        7.69204743894146        6.58002076899986     
   2.33757869226595        7.66196172398497        6.55440405062048     
   6.42126286823075        3.86903735353921        6.58993961610097     
   2.11583776268727        3.87015748365185        6.52720138939082     
   6.50961771532876        7.61923311933490        2.46902061569464     
   2.27520662692313        7.71938307403406        2.56256059765436     
   6.49099524508029        3.86035413232088        2.77751025692496     
   2.39123233965003        3.72294604668235        2.52870828929727     
   6.92218947937305       0.135372579450576        4.49573999817317     
   6.15374477095316        5.70390206149698        6.29606044144323     
   4.24141531056221       0.225099049597561        6.14263399199654     
   2.01370110977825       0.168243453457969        4.26035633334384     
   2.86099376272810        5.59000169180729        6.24593310631058     
  0.559314672734372        7.09833954477174        6.62066222678977     
   5.69674432918321        3.53324111481071        4.71255064288989     
   6.65385127199468        1.78539316387457        6.77884488318557     
   4.70822169205407        3.55469443970748        7.22460824186606     
   2.53043665459578        3.34634853574557        4.55994792066046     
   1.77996409486045        1.96801895925908        6.75195475329425     
  6.933945174465714E-002   3.93677537009469        5.78716326184877     
   6.07706731812932        7.62244465884990       0.505365271814338     
   6.92360547711319        5.75519381544838        2.87809156521782     
   4.63349025280229        7.50064415173866        3.09998004016863     
   2.64842205686622        7.42032066839861       0.611580347528315     
   2.14478463855446        5.76306721394951        2.95944787433858     
  0.276354760813943       0.162699251823155        1.89566043896842     
   7.02004546395682        4.10667599097166       0.345304367869424     
   6.19923184249205        1.69642065450654        2.32476320960311     
   4.64561708241604        4.32591448910301        2.31516134768036     
   1.87437000679493        4.21213129292643       0.453245307129953     
   2.64452218815045        1.82612317783655        2.02268830436788     
  0.222393696803451        3.44573437244664        2.82507262875682     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.352039445177     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.670169006125575      -0.516929636890536       4.257199834732719E-002
 -0.231559894070611      -0.949286521022197       0.682652252178094     
  -1.08882391765270      -0.961666752180150       0.658819394425114     
 -6.367696671173002E-002  0.193072912505657      -0.587784061892697     
  0.250523645990608       0.197412731929786       0.558406831906786     
 -0.171831302836945      -0.330707210768238       -1.39915488626922     
   1.01421659265904      -0.441294138128114       -1.16720008266069     
 -0.626754253212482       0.652512442093638       0.309839096041261     
  -1.07828860578395      -0.236216124181349       0.639425221866443     
   1.25532935434631       0.165246280214928      -0.112846585080904     
  0.377929788804276       -1.20667859600351      -0.227962085743768     
  0.697318143861562      -0.869801085677374      -0.813464035931081     
 -0.606419694809066       0.729926836063568        2.12465325097747     
   1.41677914238566      -0.106196987202490      -0.362659993487681     
 -0.221181485083716      -0.781439945367873      -0.789514623914628     
 -0.362468664335524       0.941333244603526       0.235191822259457     
 -0.411505367618409      -0.399260757858993       0.868245554324295     
 -0.313298752210098       0.328891193908753       7.729096955194747E-002
 -0.821165278740672       8.864296823108710E-002  0.119971308472486     
  7.664643832258615E-002  7.090859804134790E-002  0.973402818640697     
 -0.686210358844757       0.188794390953834       0.603967062614974     
 -0.605066875606517       0.458456625211280       0.841378527703521     
   1.34505076827349       0.979808045429928       0.131461537614142     
  0.837248168155110       0.745513669267463      -5.640386814088212E-002
  -1.26709882910696       0.339293033365544       0.228508701465345     
  0.660799617671222       0.404005912855470       0.431806798022800     
  0.434087912406751      -0.257813360483509       0.156954922260096     
  0.226683976828449       0.905040716139312       3.609637086759101E-002
  0.198254929232643       -1.12529206213291      -0.428705999684341     
 -0.187090802235901       0.164212144266762      -0.428695705989733     
  0.122995850674286      -0.182836719448673       -1.05913811463586     
  0.369262222367567      -0.331319086568907      -0.242966172255957     
  2.962184229959336E-002  4.824891681646760E-002 -0.835036804362141     
 -0.797567605627543       0.122376139343721      -8.076379783197246E-002
 -3.631336291715071E-002  0.101131830606684       0.706414413819009     
 -0.487301358644937        1.62276496945389      -0.515776289183839     
 -0.481630900559376      -0.763024750710537      -2.819381481581326E-003
  0.950550678316971      -0.860751498517328      -0.554864296702189     
 -5.983544193502800E-002  3.998964652620106E-002  0.431257045906649     
 -0.314662965093558       0.832651576223535       -1.19731302552156     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.17084416293515        28.1353813927644        3.70037082917305     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.11210339650716       -2.36889619649178       -12.7439405887506     
**************************************************
     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
--------------------------------------------------
  5.042548511667854E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15659669779959      -5.230897364724415E-002  0.215569758531640     
  3.349104169714209E-002   7.77840455254966       0.186814235909220     
 -2.794129962614770E-002 -3.054015360320643E-002   8.03477569421857     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.27323968250769        5.66674700588273        4.47337235116227     
  0.353784374327501        6.00505134961898        4.48459723754447     
   4.48796572925775        1.72596782181313        4.26495304816635     
   4.49277581501887        5.66569824997296       0.418219689524472     
  0.331157988425662        1.93457468763996        4.53438733202163     
  0.432705528986298        5.91261876927681       0.805653738345973     
   4.33128674950018        1.68528781831696       0.463418966951489     
  0.257230504858375        2.05741577695951       0.412685292245205     
   6.54533354862125        7.68020003019234        6.60222130852486     
   2.35466626191513        7.63560251453255        6.58600022068127     
   6.44677750931785        3.87705750378888        6.58545706470678     
   2.14784905904680        3.86824602042714        6.53729511832546     
   6.52548313236983        7.63818913233107        2.47423143621808     
   2.25695113033226        7.70360943383130        2.55929927336673     
   6.49604268499935        3.85020909840238        2.78239248321736     
   2.39911121878742        3.72316667113733        2.53909430395962     
   6.91752740468245       0.154047198325397        4.46898615875778     
   6.18607219506710        5.68367794999347        6.32791555297068     
   4.19108382581585       0.237300434688027        6.16270391584932     
   2.03757369078158       0.194248374780149        4.22770777009991     
   2.80981139659136        5.55430380158190        6.29065681240884     
  0.501464234039362        7.07764142418055        6.64458831150387     
   5.79597598394214        3.52836513021746        4.68556014014792     
   6.72631787119307        1.81808103078327        6.78378132533135     
   4.69179722206882        3.55204448264393        7.25597169539633     
   2.53391838103772        3.31301957825776        4.57496301824048     
   1.70404771042832        1.95434356626023        6.71694105119464     
  7.498981389848695E-002   3.94363143661433        5.79508824632951     
   6.09469161137315        7.59679585132039       0.455585897758147     
   6.91132336282287        5.74005056495033        2.85898271792428     
   4.60873709643010        7.50783788346885        3.08701537092232     
   2.66335616334226        7.37947313115580       0.630967953911364     
   2.18040409221771        5.75727125239023        2.92908274638013     
  0.312101555743632       0.164259699859214        1.92528714312791     
   7.05225378652918        4.11984236701451       0.309984449109219     
   6.21618478549527        1.74147120334576        2.36172436309490     
   4.69871562904004        4.29694205709938        2.30789621765930     
   1.85001211963912        4.22314723884349       0.467071672859369     
   2.66745960229396        1.84325124174772        2.01857418763652     
  0.231633121507081        3.42125141545821        2.79771407867257     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.381971645096     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.692044451106199      -0.469640218209290       2.273426852313194E-002
 -0.315038604733275      -0.657088436665766       0.779276807926079     
 -0.903752181244973      -0.609159498245693       0.552541516981057     
 -7.597139306816030E-002  1.542371397184509E-002 -0.522689508960305     
  0.221873485408776       0.147615073773274       0.485822461206031     
 -0.124384503521647      -0.253055884820656       -1.55478164905822     
   1.07047920190041      -0.323264960284949       -1.01698703142489     
 -0.592382589717141       0.790716661434351       0.345587818460387     
 -0.371191018752924       9.191643967390151E-002  2.269872581431058E-002
 -0.101304754714552       0.160905833325479      -0.152904203861762     
  0.279869375899497       -1.62826076124665      -2.650953472709800E-002
 -4.563321438482891E-003  -1.72509156400460      -0.491699344231947     
 -0.595529058433827       0.622943784403285        2.16172873840985     
   1.89162892837393       0.198143286543446      -0.357793745188610     
  0.336735771390317      -0.977543269289689      -0.851807606495272     
 -0.512188598385181       0.810386382538345       9.964454542994311E-002
 -0.592149541863546      -0.696713509380025        1.26808200279500     
 -0.731083336777695       0.828149523791888      -0.317574630834485     
 -0.120192407270784       4.625115220828757E-002  3.833131905717212E-002
 -8.056809710252973E-003 -0.238770019740133        1.31519247088000     
  9.516108605058154E-002  0.965540973724103      -7.774804948773663E-002
  0.110431142665535       0.591473057844668       0.534840815913485     
  0.601095715378647       0.767804639479241       0.418474703833571     
  0.346354934539264       0.169058077444856      -0.161725508479846     
 -0.870851940737302       0.329974284262874      -0.148458930895215     
  0.880621018862661       0.695627464570893       0.315118801264069     
  0.870489025290815      -0.177824190822623       0.305107911176855     
  0.284611675520499        1.08721193440167      -0.169971047326006     
  8.204512650950610E-002 -0.841529010865570       0.420295123390606     
 -6.929168023695272E-002  0.564306294201696      -0.269767017290779     
  0.451562565618899      -0.303518294769361      -0.966542552661768     
  0.331592295013370      -0.106905524933314      -0.368899787394309     
 -9.953524572965576E-002 -0.142223269737118      -0.337149659679425     
  -1.49513565181762       0.115501281263651      -0.259017661567456     
 -0.156455165587195       2.495952785549905E-002  0.974691412720989     
 -0.550162162066269       0.972765228047564      -0.838152619047441     
 -0.919323636803905      -0.560685176339170       0.152318912594500     
   1.16581786497310       -1.13795332923219      -0.657399457020842     
 -7.841331927732663E-002 -0.171935414361515       0.359111612451999     
 -0.406534989197237        1.02783747063565       -1.02347113799994     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.16921257293993        25.3930745105474        2.51906781999069     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.71862716328379       -5.30778249127126       -11.7308770839507     
**************************************************
     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
--------------------------------------------------
  5.042548511667854E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17229617522095      -4.874345926094293E-002  0.215096906768598     
  3.343997734519819E-002   7.77349560388095       0.195343937029304     
 -2.793857090417294E-002 -3.053717107950557E-002   8.03399102531208     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.26377440077828        5.65775026865227        4.47727417159944     
  0.353520235131157        5.98912761482571        4.48375674508789     
   4.48683657708564        1.71599299248104        4.27284601229912     
   4.50146392696182        5.66390123734845       0.441577989186537     
  0.319002953923128        1.93923248551217        4.55089866518493     
  0.413291216402772        5.89991762687874       0.808037031276154     
   4.32426300939771        1.67720296482943       0.461680608042679     
  0.254049518209222        2.05838122802631       0.409022340956506     
   6.51227278720718        7.67300503185740        6.62010377516511     
   2.37272661033367        7.61201088189489        6.61627408746901     
   6.47498952090779        3.88046354318178        6.57863237202138     
   2.18021896831926        3.85866203039452        6.54428677747166     
   6.53982876047995        7.66439680840926        2.48655710182630     
   2.24596823077720        7.69056737810565        2.55329134597586     
   6.50334699221312        3.84108469033740        2.78321645563345     
   2.40361187613125        3.72976943888336        2.54997632149360     
   6.90663267158028       0.166932891384960        4.45607687841067     
   6.20671444308578        5.68545705709090        6.35577453778823     
   4.14137875514873       0.253663633743137        6.18641186467689     
   2.05884648124031       0.219572007569314        4.20333662220033     
   2.76637809713386        5.54191478744490        6.33336699985992     
  0.444152298024368        7.07266805844301        6.67435011558738     
   5.90277090444128        3.54039846564453        4.66740382248309     
   6.80395727376713        1.85606222520294        6.78698791298552     
   4.66809362754084        3.55237726961211        7.28528519193127     
   2.55051069074262        3.29618532797514        4.59032656167749     
   1.63854067099554        1.93319503052741        6.68634685380513     
  9.346233238085980E-002   3.97236289221502        5.80336707177992     
   6.11346357879230        7.56433126265729       0.413268307311692     
   6.89788864721073        5.73429156692948        2.83541991181616     
   4.58526833172468        7.51728103404605        3.05976706905019     
   2.68626086789115        7.34448741072563       0.650229996773334     
   2.21606046809863        5.74880094757486        2.89343430806226     
  0.333390858877242       0.169081427542224        1.95268622805331     
   7.08080815509688        4.13286640871786       0.291513531795820     
   6.22915993470947        1.80844109007244        2.38383789262006     
   4.74533584972341        4.26697036554361        2.30227237713233     
   1.84601850516731        4.21551626224523       0.475103484723485     
   2.68031035422657        1.86173377758738        2.02283248141228     
  0.237177396191706        3.41248551080780        2.75728681656671     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.143271225890     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.785695940809955      -0.390733474788790      -7.540736846952217E-002
 -0.473067882719577      -0.359531382613538       0.865414708324213     
 -0.640961055384816      -0.267336888956729       0.327764462856188     
 -1.254917512729030E-002 -0.184669242551105      -0.404756471146134     
  0.155806505625511       0.149364643766900       0.241076946638043     
 -7.448691780516234E-002 -0.253021400231623       -1.62969271376075     
   1.08939683348597      -0.199119471436411      -0.739576305078052     
 -0.575339416230597       0.885936963894588       0.505216833141815     
  0.334791782623816       0.266115032034808      -0.594716808530455     
  -1.41812152766351       0.146136343292445      -0.140393642986526     
  0.223261182294982       -1.63722395576148       0.206571739475818     
 -0.477067705669797       -2.27077345293499      -0.169801429252529     
 -0.567170156564075       0.514736025367617        2.04607952649437     
   2.23338183202927       0.470283141192414      -0.248321887288190     
  0.907323366775154       -1.00936497738043       -1.06778846616025     
 -0.609400956642882       0.601766600143115      -9.745629084302260E-002
 -0.697602307722526      -0.776911619194880        1.40687034026637     
  -1.06014059274994       0.895285243277923      -0.629784180162895     
  0.738034956119232       0.132787753773439      -9.948873469890153E-002
 -7.109549453418548E-002 -0.502631570427167        1.41201128128298     
  0.632817808944063        1.46927385192677      -0.603751272004082     
  0.671822909553651       0.607647977726401       0.244055771702241     
 -0.151397877934955       0.444994008549104       0.783472643461708     
 -0.216202394097492      -0.223569129336045      -0.272376566430275     
 -0.472434539394269       0.276528123177628      -0.530333641826438     
   1.00178909443645       0.893629080593122       0.158987916273165     
   1.34210576179498      -4.927592156240352E-002  0.360309831839885     
  0.257025002663993        1.06550673824180      -0.317134731859962     
 -0.114625266790470      -0.483509812724757        1.26268580800981     
  7.357133075009434E-002  0.763994008146275      -5.776570717733746E-002
  0.583234698180042      -0.341217857306224      -0.733162233869940     
  0.203657764065537       0.142304077971110      -0.430270035179877     
 -0.213757502878963      -0.309437809321132       0.127179562354262     
  -1.81149821442893       5.891774558901881E-002 -0.398764628612042     
 -0.256883986307397      -5.430156931790527E-002   1.05786442946098     
 -0.642768281805422       0.292909191139610      -0.990900364229899     
  -1.49010142892595      -0.321462873562327       0.265664592427257     
   1.21535993973679       -1.21773335195129      -0.673772126515377     
 -4.969552677422812E-002 -0.269969802099130       0.288501802475318     
 -0.309667751103203        1.03759039767073      -0.649571288687813     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.10335768768678        20.5287100784214        2.81779032344338     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.57436752017636       -8.00906642894987       -11.2445402915153     
**************************************************
     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
--------------------------------------------------
  5.042548511667854E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18806046569589      -4.624642076289886E-002  0.212402130510408     
  3.340327782001797E-002   7.77073147285725       0.202442859972309     
 -2.793899840005385E-002 -3.053763833730257E-002   8.03411395565658     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.25623604507683        5.64926046814425        4.47908203347285     
  0.352751848929632        5.97410054713204        4.48370629179476     
   4.48373922105973        1.70572769808971        4.28097744020790     
   4.50983929261862        5.66221787436217       0.462191822735788     
  0.307357619715571        1.94590778090850        4.56826644719321     
  0.394024544068677        5.88736345364993       0.804966534677484     
   4.31994396368051        1.66904742646577       0.457013841178690     
  0.249333316974681        2.05939627370672       0.404158693275997     
   6.48514075610596        7.66808558318014        6.63127417593150     
   2.38658843554912        7.59014794508683        6.64334350316843     
   6.50402202733654        3.87553298096688        6.56991067379409     
   2.20859965290180        3.83994363201931        6.54633083924597     
   6.55192392074504        7.69273479646209        2.50248070010317     
   2.24484927112263        7.68168802398415        2.54323025002065     
   6.51562092403847        3.82967867998507        2.77713611057138     
   2.40278710631815        3.73931606441096        2.56058468830352     
   6.88692316686307       0.168439142140975        4.46198695911651     
   6.21067643810528        5.70556435037643        6.37068451416721     
   4.10304082137829       0.270856222665916        6.20936880921212     
   2.07496463463684       0.234235347088775        4.19519849484059     
   2.73282960642937        5.55639873503279        6.37077809618089     
  0.399580233938646        7.08307763001583        6.70841300344614     
   6.00694901713464        3.56474630408307        4.66443648003446     
   6.87610639255697        1.88992834165687        6.78310996697284     
   4.64661911888702        3.55466844503098        7.30291092754691     
   2.57780259766141        3.29541028433959        4.60255965838797     
   1.59105987902926        1.90799841284818        6.66172526879662     
  0.124112595443076        4.02334409319195        5.80839738893665     
   6.12991456658758        7.52577357977429       0.388501645812766     
   6.88738543588706        5.73916028890526        2.81206063458764     
   4.56329623323398        7.52124989336580        3.02098558484363     
   2.71369253382600        7.31626260308259       0.665978433715694     
   2.24913942644579        5.73383424847273        2.86192067192239     
  0.336059234872412       0.177256791772188        1.97318905898221     
   7.07734865626932        4.10946553634363        8.32401940516709     
   6.23563494581339        1.88171312084366        2.39362541144728     
   4.77693360069545        4.23771532490417        2.29980210912451     
   1.85722164626829        4.18424830860073       0.472191080956909     
   2.68862765062876        1.87284291303545        2.03316921840919     
  0.240464720816523        3.41819218137719        2.70701678396257     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.967345054130     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.932863668507274      -0.269624505977492      -0.183502856404074     
 -0.663845800513886      -4.430525628140335E-002  0.856625518726358     
 -0.395907556571669      -6.537754607470608E-002  1.166933872656511E-002
  0.112937260697757      -0.361787723988398      -0.276287843272429     
  8.254993058519745E-002  0.130833876827356      -0.115210936992046     
 -8.324097478051293E-004 -0.317489581774895       -1.59497810939175     
   1.07966119418104      -6.478978599588281E-002 -0.409085438888175     
 -0.541705806837017       0.932299030702101       0.756514892004532     
  0.863983670572843       0.278814217559928       -1.03262885397775     
  -2.45289559298533       0.133568599183552      -0.144672822390886     
  0.188384404938240       -1.14308629162831       0.445065948285635     
 -0.622432881589969       -2.07348428344273       7.624679460475900E-002
 -0.566338576317812       0.312975594545269        1.78094772900323     
   2.25731321040851       0.639935675905918       4.219448526505262E-002
   1.24058025372518      -0.736023842700899       -1.27889839096771     
 -0.621065490570834       0.292648837980935      -0.360958605203005     
 -0.688624565378547      -0.617160680402473        1.33695110820745     
  -1.20630670432811       0.469689801061215      -0.778883437632230     
   1.43301344348822       0.301457672287036      -0.216420850402030     
 -0.124552952356545      -0.656668020521835        1.20386959026830     
  0.823855124812957        1.27196870437176      -0.900212653654868     
   1.05258969483249       0.571090689519408       3.655323163484248E-002
 -0.703242527964474       0.119245150652253       0.977777346803132     
 -0.704276974413631      -0.390783242434225      -0.357361729336315     
 -0.149988278075892       0.155084165293509      -0.822293140479445     
  0.996181034255621       0.960247182861460       5.190014769003904E-002
   1.75068751478468       7.085788375057007E-002  0.322420962803242     
  0.130250389935033       0.770380707907776      -0.318909508164417     
 -0.274864475226460      -9.405701094229935E-002   1.82321488385919     
  0.206724918375641       0.550908803070257       0.153682904834866     
  0.481454263189282      -0.277061460988881      -0.404615370332267     
 -3.132229942315136E-004  0.392937835698030      -0.426304983212071     
 -0.335906711042487      -0.364584410358978       0.433681798203984     
  -1.51185407278581      -2.933433465367343E-002 -0.440590674564722     
 -0.342824822247856      -0.134473282376015       0.936111351372605     
 -0.722008648472228      -0.225482447952208      -0.958546205164710     
  -1.96603410193862      -0.116370905521926       0.350794772929585     
   1.09996540269231       -1.09015184874605      -0.642198534736761     
 -4.917743906624535E-003 -0.203943535762882       0.247983073487686     
 -8.208568039757944E-002  0.906763664315253      -0.191730692366077     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.15476156058674        12.1645314901466        1.39793443238591     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.79706478387019       -10.0632701856502       -10.6997568491527     
**************************************************
     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
--------------------------------------------------
  5.042548511667854E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20279570586631      -4.477822209677251E-002  0.210532976290779     
  3.337124233045007E-002   7.77015844996586       0.210972703177647     
 -2.793952044409243E-002 -3.053820893728641E-002   8.03426407418373     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.25103277535356        5.64136378046523        4.48230132688978     
  0.350447955242470        5.95925324070237        4.48535260503485     
   4.47832936495751        1.69477650768473        4.29045275948434     
   4.51685670545734        5.66087771464342       0.483192134714844     
  0.297054599588325        1.95199424777482        4.58500450452731     
  0.374130809367182        5.87604748028858       0.801047862392674     
   4.31813664470577        1.66183143769181       0.451510250725439     
  0.244558122897228        2.06304651470886       0.400198972953439     
   6.46302148135401        7.66598671404365        6.64002442032714     
   2.39077426788332        7.56967521017190        6.67222420291501     
   6.53170953260435        3.86454191875479        6.56424351214324     
   2.23165650883133        3.81459245208018        6.55126745999724     
   6.55957191443745        7.72515842912558        2.52706154006348     
   2.25458591367524        7.68078947497211        2.53534508234749     
   6.53200744897597        3.81514659495477        2.76754145431336     
   2.39724419869986        3.75086331099395        2.57224223677799     
   6.85351136468030       0.156798324548026        4.49109103074909     
   6.19833106643399        5.73463310512123        6.37598521776472     
   4.08379677332336       0.289127595633100        6.23154285608046     
   2.08753771869294       0.238179145834389        4.20285034358130     
   2.70743420048319        5.59718476186381        6.39897021770914     
  0.366233815994457        7.10483304164944        6.74537073516133     
   6.10061957519626        3.59262731913317        4.67842122100599     
   6.93748604446615        1.91430219143682        6.77361149857862     
   4.62129333369357        3.55561115668463        7.30790889404816     
   2.61729426924161        3.31051923242987        4.61115465975119     
   1.57013591284483        1.88465176240384        6.64055890971551     
  0.162762723106131        4.09134976255148        5.80747369639673     
   6.14281841858583        7.48908026537652       0.390740269089196     
   6.88181865470602        5.75493892343720        2.79708817807697     
   4.54719360458603        7.51780103558371        2.97780215474561     
   2.74337258145844        7.29967895084262       0.680637990099250     
   2.27630794082601        5.71466395198575        2.84013241963314     
  0.320956561567001       0.181810323937667        1.98867432955463     
   7.12345741770463        4.14520107435151       0.312265461899371     
   6.23274251999714        1.95153991085262        2.38859193970328     
   4.78335933412950        4.20583758741433        2.30028371427399     
   1.88710608455220        4.13813420001436       0.463706917948108     
   2.69316458091366        1.87516217748803        2.05033159205357     
  0.242895120678124        3.43717226200014        2.65616658792381     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.019477809648     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.01133802018070      -0.158955448239443      -0.231446768815746     
 -0.747344064199987       0.365865194607533       0.712515107463826     
 -0.334048525177931       1.494937629002676E-002 -0.258951624633531     
  0.210834318588911      -0.484648240159025      -0.178969921419018     
  0.114942993514940       4.542782924205380E-002 -0.444608310637897     
  0.156920803549427      -0.347114793434318       -1.47548948026936     
  0.972507823417313       3.377116582376510E-002 -9.213848955317885E-002
 -0.411061858841590       0.861862996321738       0.974456584997498     
   1.10631899040374       0.181026697682491       -1.01617941230896     
  -2.89888784784213       0.270035712869002      -0.232577007056446     
  0.123836069507616      -0.383853847994787       0.712578449894938     
 -0.459713945306046       -1.26755723823804       0.166787083305038     
 -0.574034625642861       3.312804394109221E-002   1.49390537176208     
   2.01424590484193       0.650392122927491       0.405471060200972     
   1.09192051596955      -5.048845278597325E-002  -1.33400495104091     
 -0.493454090200324      -9.314751363721266E-002 -0.633984750366143     
 -0.576419340350786      -0.247920422341646        1.02212528020939     
  -1.20002076884929      -0.199757211286200      -0.781531537954125     
   1.69584400174689       0.422225608198934      -0.284929598432380     
 -0.167687789005142      -0.696037400652465       0.876355802947397     
  0.826387811467640       0.399158175603463       -1.02587832607953     
   1.28992950805724       0.520864648162527      -7.633261121348363E-002
 -0.985358478283804      -0.149721152968682       0.778255961425726     
  -1.03508815333720      -0.351712295820810      -0.381399230353844     
  0.193472140105870       4.852129774472968E-002  -1.04004958591910     
  0.879006373354654       0.913092825524563       8.624130946273373E-002
   1.92038829016745       0.199635278259895       0.317305703080500     
 -0.122662185427878       0.173945639498478      -8.139693392386826E-002
 -0.317853924592017       0.275230992827188        1.92230963493792     
  0.254014971451149       0.201660604731068       0.308273284477570     
  0.514698475977658      -0.119205643964026      -7.998592094747811E-002
 -0.232154662139509       0.592600855016369      -0.405630323542525     
 -0.459891682806806      -0.180315893962723       0.611621477468319     
  -1.13247506039305      -4.128633177266199E-002 -0.437178218471090     
 -0.438287157729562      -0.270542734586083       0.594830921361732     
 -0.689475280551345      -0.949710314803330      -0.818216529415386     
  -2.00502031384779       2.416553117460741E-002  0.512037648734942     
  0.811655662467577      -0.832764901440579      -0.649656329018041     
  3.599105948991960E-002 -0.116504545657183       0.204734371857999     
  0.116052718689872       0.695807137566562       0.235506677665539     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.3039314963263        3.15493282127701       -1.71145608580704     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.73026779012835       -11.5610154985852       -9.14804025073356     
**************************************************
     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
--------------------------------------------------
  5.057762524505958E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.27963562100973      -4.747504352793577E-002  8.724062031719806E-002
  3.395053322666208E-002   7.80082570406406       8.247890538341020E-002
 -2.760596401356805E-002 -3.017362802097052E-002   7.93834687862590     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.37148754700143        5.44689952906136        4.48688547606805     
  8.213781058924206E-002   5.98954169191006        4.32416001765426     
   4.27800704468364        1.72627777183052        4.32602158541867     
   4.52967797671336        5.67209430633536       0.451611431142198     
  0.168127247288620        1.98621887494169        4.58812697059216     
  0.257992870427721        5.78557057007493       0.405378131409122     
   4.35535860210534        1.67338841383376       0.291564610888983     
  0.244177791362794        2.02924251386859       0.404670223178050     
   6.47034685530781        7.63044440643630        6.44222015801594     
   2.55511753493510        7.59270282846126        6.48334446965402     
   6.34757706147266        3.69047282053759        6.32774869787633     
   2.23777510920336        3.80035325335899        6.46589892955677     
   6.40625072351621        7.66461195707140        2.40716885852440     
   2.26243686016527        7.63036870829149        2.47624575619109     
   6.26440436545472        3.72111191665918        2.46731554806711     
   2.27383223877321        3.80694741511782        2.42113059392114     
   6.82359700212700       8.758658662415128E-002   4.40895391817486     
   6.00909318960177        5.58781869583279        5.98108169293026     
   4.39776655822725       7.843414015862341E-002   6.07238430546367     
   1.90192593392379      -1.783139452831570E-002   4.32117382092359     
   2.74564764345118        5.64018554486521        6.35081885148438     
  0.231092234522157        7.14208554089836        6.54740082774401     
   5.96133844903998        3.41407266216349        4.43523324572766     
   6.59850742211175        1.87521351333250        6.88036143442675     
   4.40416212888036        3.39984507502364        6.41729504823097     
   2.43189985226228        3.66852735858755        4.33114012426129     
   1.93607199253666        1.79996729047740        6.57542254300061     
   8.14056534981912        4.00781759481616        6.32655414158677     
   6.02218669521658        7.48012712165357       0.512666741136368     
   6.82408124027133        5.53664140205450        2.79413191478730     
   4.57529760531114        7.29653090068295        3.05244838405480     
   2.73592223010398        7.53924402849140       0.391610946676480     
   1.68076970550449        5.79185158644216        2.48596600534733     
  6.489491807935975E-002  9.364999921425496E-002   1.97648450413567     
   6.67057951968880        4.20295350364587       0.520849123761597     
   5.95944804359403        1.79502267983038        2.12860927816314     
   4.23402033028104        4.20955557924436        2.40522646108808     
   2.10222216954561        3.96480315219689       0.466199386630668     
   3.03839365072607        1.57600384930239        2.20462815996848     
  0.361065664819051        3.02107223337024        2.46441903297000     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.762503956190     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.763267059803256       0.652561602348672      -0.333537210359341     
  0.758090506464821      -1.111302945901702E-002  0.955622079589766     
 -0.141071715672758      -0.561585058972554      -0.824768321006833     
 -0.578025176346282      -0.448717119392134      -0.425258051837921     
  0.466678771854388      -0.704868170423095      -0.619850719144322     
 -0.127716199882462       0.105935172307092       0.677986223421262     
  0.318423974009956       0.259093628123431      -4.730554445294562E-002
 -0.572431517747744      -0.654512491178829       0.361234611350184     
 -0.130773313702199      -0.182165147134189      -0.175177168433703     
  -2.75393738390861       3.010666482969210E-002  -1.34952998263278     
  -1.42247749393066       0.661299604618350        1.42533816111864     
  0.799310924932762      -0.432241644694747      -0.783406654987844     
  0.285394151308603      -4.635616881775295E-002   1.89624733743809     
  0.481536554090294       0.267020673602273      -0.432587593345057     
  0.839305149161907      -0.332187380513092      -0.418820777930062     
 -0.172695293412833      -0.572508649154490      -6.874161370113698E-003
  0.240270166105252       0.647097563240913       0.471174601143958     
  0.741033994011093      -0.245599863068580        1.30050148281893     
  0.919829458207066       0.579682501833502      -5.036644629018516E-002
  0.134686456799844       0.451192545698500       0.674030988938936     
 -0.176815909952959      -0.390649044653815       0.175063746581249     
 -0.675466741685845       0.771597776089688       0.274759646094053     
   1.33355143696066      -0.433086088832992      -0.984002774614644     
  0.705352848940489      -0.148096647471664      -0.578653826150783     
 -0.109421825143582      -0.125990835935092        1.00831097406228     
 -0.472737732296028      -0.532309731524445       0.945721303155767     
 -0.181551478192165       0.758018858016527      -0.267792130193565     
   2.24827575258115      -0.269732274133125      -0.961755907340085     
  0.160321163333642      -0.683359048902669       -1.00134711160292     
 -0.487655076863093       0.582321457830753      -0.465059534562256     
  0.383921421767312      -4.949736129651967E-002  -1.07732999025188     
  0.269093128307907      -0.456589156406089        1.07962910737116     
  0.434068534781390      -8.970168371853000E-002  3.787791534556233E-002
 -0.551694312552410       0.197836050464679      -0.701947451965414     
 -0.887238914026287      -0.432010999570686       0.156729943792383     
  5.128942956306624E-002  0.518692635013570       6.821625855502615E-002
 -0.282183504425032      -0.115363506829265       -1.05847224924736     
 -0.254679793436817      -0.197714170381683      -0.219287436129319     
  -1.15151627765343       0.738015395319459       0.456031635730919     
  0.380621124721873       0.929311788817416       0.792684781675123     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.5271704947988        5.16867553525889       -18.6334630575220     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -3.313082205701993E-002   7.69625716637495        5.17731124426859     
**************************************************
     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
--------------------------------------------------
  5.057762524505958E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.27342856102319      -4.981675205634352E-002  8.267933309866844E-002
  3.399808724419020E-002   7.80418724940198       7.300121747921914E-002
 -2.758560137300847E-002 -3.015137142669009E-002   7.93249141550988     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.37807136326828        5.44703029106369        4.48975019684290     
  6.983676513064345E-002   5.99285812687439        4.32982342295979     
   4.27722205424509        1.72666633771971        4.31460443112546     
   4.51344222623159        5.67625717055053       0.434911476722057     
  0.171096501768132        1.98532097396461        4.57174826723654     
  0.262345171306716        5.78810736181121       0.397609282730558     
   4.35373765885930        1.67257865461730       0.292515953344535     
  0.244482475785186        2.02438016795340       0.411015564011323     
   6.47253156009422        7.60550587781037        6.41853665475933     
   2.56058423222980        7.58820856054183        6.46855719023894     
   6.34206296731359        3.67220304457820        6.35832104587714     
   2.18265457060582        3.80530365259808        6.46105127520160     
   6.38508143045745        7.65065174349135        2.41095843674827     
   2.24208026810361        7.63481082535484        2.44977944513275     
   6.24100202658627        3.71553715062402        2.47388616930562     
   2.26333075484976        3.80251085045358        2.44234250389200     
   6.83699371860417       0.102727826853329        4.37138082267779     
   6.00682331681186        5.57645616962866        5.97410097521123     
   4.38649949818803       6.828177190019794E-002   6.04347292346936     
   1.89511185094842      -7.893775416157947E-003   4.28093939541713     
   2.73894903729372        5.63180686588788        6.35785079355420     
  0.286747757463669        7.20818744460307        6.54418582909675     
   5.92056080412326        3.35934177408035        4.40031088536282     
   6.61772491887604        1.87852829415493        6.87150836573205     
   4.36374235961703        3.39150730612468        6.41642573685339     
   2.39060693498243        3.67404558685917        4.34999705259694     
   1.91143172715403        1.81033753384766        6.56695453525202     
   8.14922034607354        4.01500904211733        6.27184878266466     
   6.00401417565714        7.48887168698687       0.432490425087690     
   6.81335642965001        5.52982109136131        2.80983495402273     
   4.59946703154147        7.34675404022773        3.02259770791045     
   2.76216641612975        7.50116328059023       0.400956739678403     
   1.69910506253012        5.79374738372611        2.47640586918416     
  7.830783547124713E-002  7.058371556746140E-002   1.96129620571629     
   6.66333719838169        4.16150880029091       0.481769420677408     
   5.95253106661932        1.80630739695998        2.15226663084912     
   4.21534298340401        4.18327830988563        2.37958183013248     
   2.07155020528506        3.96890653660889       0.439174752193199     
   3.00750327376625        1.57641891802941        2.16363385539854     
  0.356483007806049        2.97994632130891        2.44223055149854     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.869436276276     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.996695473467157       0.602583888409807      -0.536522691713729     
   1.12899452704858       6.827676100341591E-002  0.854152716234642     
 -0.449845848395965      -0.708360884898611      -0.848830823474000     
 -0.675847216885012      -0.514904724068895      -0.421172635134598     
  0.442956271615025      -0.759942666528277      -0.447209449591084     
 -7.667717746023055E-002  0.250066062417568       0.633100364788962     
  0.280777735337702       0.249164010616997      -4.879687344178509E-002
 -0.509474504217886      -0.896060507399817       0.130274804196695     
 -0.145124468313439       0.278930415309690      -0.267483643680207     
  -2.83738808589920       0.203029356433511       -1.15525882595092     
  -1.33088763438712       0.693828873824769       0.811781025068776     
   1.11316800097722      -0.498070801873975      -0.864905953761502     
  0.640749122051265       0.252879773666173        1.22179627804064     
  0.479885930093525       0.300810640423240      -0.514219165822649     
  0.905770412813081      -0.482024114483174      -0.646574453877802     
 -0.246794702813991      -0.614486057076129      -0.524694368312311     
  0.136934563513346       0.349689235747660       0.849183667755124     
  0.816079260771760      -0.179716172569978        1.23694091329159     
  0.890228374205373       0.496820258950540      -8.722583292481310E-002
  0.177579692838898       0.378686626360225       0.889951254014408     
 -0.182621496839237      -0.766312281105775      -1.482948297071203E-002
 -0.831509466842606       0.380196738214145       0.304572622933617     
   1.53996766502191       0.179116081660898      -0.357406121720048     
  0.482345029342204      -0.353533500516042      -0.678619587689843     
  0.372190920917917      -7.512433374379619E-002  0.948957852144065     
 -0.342571072577438      -0.468898516226449       0.969492936430646     
 -0.119900061418788       0.992652945651248      -0.245148334125057     
   1.83772727653900      -0.188846827623293      -0.861815144468034     
  0.300444596939775      -0.753017067400261      -0.107441095066670     
 -0.681057009385870       0.365056216746578      -0.681744023269647     
  0.104998565271168      -0.557071928532246      -0.787705738419644     
  0.240475166349270      -0.312939481000396       0.761794119681811     
  0.240214910481829      -0.263034199367399       8.031689035727360E-002
 -0.708371012980123       0.122732601646771      -0.766130637633964     
 -0.793713595982734      -0.145660282944155       0.499125689805638     
 -1.448520410672395E-002  0.343777483375316      -0.210244928246612     
 -0.227389083886646       8.894525632819797E-002 -0.769296322594876     
 -0.293558862224507      -0.141525073174965      -1.266830056468368E-002
  -1.10233308002767       0.813585337214455       0.587215011059566     
  0.441653050363171        1.28658300124186        1.08457277905491     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.7011851777420        6.21871092597944       -20.5993537214590     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.78519470186429        9.07546167551529        5.87033842093778     
**************************************************
     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
--------------------------------------------------
  5.057762524505958E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.26679569230121      -5.314552401470705E-002  7.663838699071483E-002
  3.404454183473526E-002   7.80695877445623       6.309299180604097E-002
 -2.756519362171363E-002 -3.012906552585046E-002   7.92662298038940     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.38254614257971        5.44723089541809        4.48994609435338     
  5.787348763659300E-002   5.99582671524467        4.33524891517586     
   4.27535315783476        1.72595622211233        4.30075109280022     
   4.49528968176427        5.67733973262794       0.415606770102732     
  0.174876952707212        1.98199089807301        4.55582427574753     
  0.264268604908424        5.78964373421581       0.389908218073672     
   4.35110574339279        1.67220863353106       0.293178990212604     
  0.243694863116962        2.01836122048376       0.417266538119094     
   6.47099328262949        7.58203017371823        6.39137318257725     
   2.55523300600039        7.58221834400608        6.44828007367394     
   6.33176514126637        3.65570144775099        6.39094945138748     
   2.13195578415959        3.80785341211613        6.45273214557639     
   6.36694037530672        7.63621991697811        2.41833875819026     
   2.22614150788461        7.64136330384706        2.41847565525103     
   6.22374010895150        3.70641765953830        2.47598647766614     
   2.25059616724809        3.79403633818020        2.46123108189768     
   6.84828853774154       0.120044464348027        4.34148210973759     
   6.01851477421118        5.56788570178779        5.98493983129583     
   4.38351862733891       5.796900498289757E-002   6.00973764174731     
   1.88696150263307       9.298225390592857E-003   4.25175155943010     
   2.72991230697453        5.62174033024667        6.36325048822634     
  0.335553568867840        7.28287032307966        6.54691098333327     
   5.90304521726666        3.30467037190721        4.35724105562255     
   6.63997905709407        1.86619847576217        6.85330739470504     
   4.33060289761671        3.38016581925565        6.42876988976257     
   2.34313626043937        3.66931031146058        4.37651719849516     
   1.88237438765676        1.82360389574291        6.55105638597897     
   8.18579019126591        4.01596769311286        6.20683794820251     
   5.98791641398183        7.48209811495977       0.353288640523230     
   6.79647712003424        5.52792690061765        2.81299991765460     
   4.62674159980619        7.38769943441905        2.98633174268525     
   2.78816895440490        7.45338626112914       0.426898763807156     
   1.72025921136874        5.78906905936115        2.46308258087928     
  8.765842955117038E-002  4.884746113096693E-002   1.93843396161166     
   6.64680040642772        4.11810605709334       0.448363425304535     
   5.94547458017959        1.82640430439237        2.17049048369306     
   4.19311208599414        4.15797535514428        2.34199417030824     
   2.03311356849978        3.96864724573100       0.419607844614368     
   2.95769879067280        1.58860118954678        2.13185192909705     
  0.357863561839914        2.95729569176175        2.43909709414632     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.975271585434     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.09888135206126       0.451464893104127      -0.556738815747773     
   1.49191354825616       4.200968150463232E-002  0.723898724004403     
 -0.753460851858330      -0.774243928475538      -0.810385207030019     
 -0.807674858892362      -0.659907558153429      -0.407126782264213     
  0.480623606209677      -0.674893021357921      -0.173798307667619     
  2.401517207690550E-002  0.328992245157912       0.584126632374610     
  0.190977164753951       0.210532551608431      -1.470515852511092E-002
 -0.377223894093495       -1.01930195293409      -7.478342797793552E-002
 -0.127896180114686       0.701111168417595      -0.339818174108730     
  -2.73126745735251       0.358852134591559      -0.873785141184440     
 -0.748857963925754       0.649769688280856       0.187337923846714     
   1.21452479692800      -0.621749042124175      -0.955044777497986     
   1.18736618526467       0.539108155305722       0.573431957917817     
  0.391611776537817       0.213829544505856      -0.448336018929498     
  0.940000805620897      -0.466951698203440      -0.853131702408566     
 -0.311693215153840      -0.631292763400279      -0.853442702254207     
 -1.200887344040752E-002 -1.207502554948640E-002   1.18312043594410     
  0.676491083839023      -0.167221406591148       0.950181490463713     
  0.658516879443528       0.383196114976682      -8.159115210570503E-002
  0.228264402640187       0.228106022624633       0.900405347357412     
 -5.427775560358410E-002 -0.614706354847869      -0.235071484696789     
 -0.972218284335012      -4.308737825523208E-002  0.299919930667078     
   1.54977315201178       0.796402885610810       0.232147796900934     
  0.241620950373459      -0.379869715061639      -0.734981804633823     
  0.839878929208251      -1.718308038632446E-002  0.789512068244973     
 -5.680905374136765E-002 -0.345719852032588       0.615096708580784     
  3.927107277940988E-002  0.822071037752909      -0.131460270597709     
  0.896902287924370      -0.141238428930418      -0.610447225844228     
  0.422240072708174      -0.689590161716645       0.564379999760821     
 -0.786211664794144       0.288679792179870      -0.751252060922954     
 -0.380956068027125      -0.900314842839664      -0.467516827192352     
  0.169643122950889      -5.214007138989605E-002  0.304802935682853     
  5.721852144704475E-002 -0.326573141378299       0.203723313879033     
 -0.860765623791609       6.195563219762558E-002 -0.734413534109511     
 -0.587000442202353       9.802278195941198E-002  0.853887850408663     
 -7.055608867763120E-002 -0.140429425122771      -0.522288176462921     
 -0.168492393609665       0.257222939853202      -0.386989533607904     
 -0.336342991959290      -0.103879951646966       0.333296301537585     
 -0.908563424637189       0.827305975926730       0.600617616762011     
  0.429874240243977        1.52946051544885        1.13991411766915     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.8822613042435        8.37066880442700       -18.6799356806193     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.93809656276424        10.4655617283483        7.17521320558089     
**************************************************
     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
--------------------------------------------------
  5.057762524505958E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.26041179740865      -5.570739095222378E-002  7.185585092894646E-002
  3.407359100099867E-002   7.80828548662448       5.638179489454855E-002
 -2.754629102941814E-002 -3.010840478065293E-002   7.92118736747333     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.38538608046119        5.44690233023738        4.49245085713013     
  4.821874027284812E-002   5.99870350187957        4.34461563490985     
   4.27286962488835        1.72397175691696        4.28669066766855     
   4.47675017684896        5.67662145030536       0.398759601375461     
  0.179439976063758        1.97540576392371        4.53957094832289     
  0.267033858551264        5.79240690664324       0.386841181688707     
   4.34865767724491        1.67221155293975       0.295731749264187     
  0.242868542405956        2.00971348781951       0.423630567283736     
   6.46709845317425        7.56221639702689        6.36661452761029     
   2.53903027480135        7.57585915690552        6.42622447763467     
   6.31852708845682        3.64318242628493        6.42845596216433     
   2.08790232473095        3.80705749026090        6.44215186381791     
   6.35386588918348        7.62359131765840        2.43250380643150     
   2.21517403853790        7.64762020550584        2.38995503649762     
   6.20976758030935        3.69495004437809        2.47645052244621     
   2.23721012004776        3.78305481384762        2.47881837551655     
   6.85908868224298       0.138528179853052        4.32722680803432     
   6.04102868325878        5.55857611413971        6.01318468559032     
   4.37903710417735       5.287054219749972E-002   5.97558156742671     
   1.88137995144914       3.560167680679678E-002   4.22891493695426     
   2.72242983567062        5.61385262300247        6.37155145585230     
  0.375271694969643        7.35861109361547        6.55647590320153     
   5.90507947916983        3.26000279468321        4.31907749062478     
   6.66263932442114        1.83999943685509        6.83132889361433     
   4.30737831645170        3.36689246781313        6.45288492264320     
   2.29441359369407        3.65630972676069        4.41194058518729     
   1.85757346865692        1.84154742081951        6.53244906546729     
   8.23979174586954        4.01453263491055        6.13808480086516     
   5.97271955280936        7.46150751051134       0.289393960022568     
   6.76401446882782        5.52849465728114        2.80930720551377     
   4.64527032064974        7.41538471567781        2.94802633867026     
   2.81217284609550        7.40569717746111       0.469421866322086     
   1.74121281390496        5.77992134344849        2.45605855565102     
  9.027663478709068E-002  2.624422595461935E-002   1.90825473133745     
   6.62034390594549        4.07610230608313       0.432162648550123     
   5.94024461756629        1.84779755063051        2.18567266750335     
   4.16862830850329        4.13887089286924        2.30051514763795     
   1.98817392404737        3.97063218955950       0.408792797186779     
   2.89632968428923        1.60778623006781        2.11618699197519     
  0.364818390333905        2.95283577941796        2.45409227418160     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.974653712736     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.12298151324471       0.313593659439333      -0.538243439536255     
   1.76449132515290      -9.416794179374710E-002  0.456167256366886     
  -1.00369391792967      -0.748486226692198      -0.776535063012469     
 -0.930755663586616      -0.815612905714508      -0.303690880003674     
  0.556641086706559      -0.494784996010608       0.157799437075643     
  0.138059321252003       0.347138739683160       0.609904429980030     
  4.490382556148158E-002  0.126458168606468       9.636249826350281E-002
 -0.214114716402833       -1.03202355808477      -0.155520140567438     
 -0.108853714728858        1.06060144417294      -0.289330362640446     
  -2.39846722834174       0.570112723648323      -0.796790752244017     
 -9.990357856652970E-002  0.419891204465453      -0.495140120297318     
   1.34879453643913      -0.675617352119638      -0.909892862559600     
   1.78027370162086       0.688621392705475      -2.333104516454755E-002
  0.331656884177974       7.692024546620592E-002 -0.230499327112168     
  0.961794300860619      -0.268332238683631       -1.01851810635502     
 -0.343804672212189      -0.626873938075844       -1.01900375510733     
 -0.225890811322729      -0.406235945480980        1.34542606256339     
  0.438979069437587      -8.554125664266063E-002  0.563959249370464     
 -2.434269648460036E-002  0.163637162648603       3.343189596158118E-002
  0.174302195800831       5.110868905482074E-002  0.653430842170698     
  8.815662938507192E-002 -0.431780816139422      -0.470807687896994     
 -0.709919568000341      -0.444311276890988       0.280353440452050     
   1.37908483251012        1.25244174723463       0.731983085990350     
 -6.188268508362212E-003 -0.237023836726369      -0.751114819960819     
   1.15071093438086       4.081604397734221E-002  0.583967199020747     
  0.353664608869326      -0.184727905949618       0.145849138675891     
  0.207827284854680       0.577476846126385       4.917756702765773E-002
 -0.158259077307819      -3.904506644812881E-002 -0.244749624750738     
  0.531150596963621      -0.509313715644309       0.976330851503616     
 -0.720609081378349       0.305233600170182      -0.628756015315400     
 -0.924970422191928       -1.07387294097902      -8.462138157557553E-002
  7.010775811259409E-002  0.250027987307918       9.154184353020822E-002
 -0.155004037143298      -0.364823240846731       0.355872943950448     
  -1.00457809012985       3.672816879584218E-002 -0.642243556098414     
 -0.282369892257391       0.265638821824403        1.19253583554239     
 -0.135387708881838      -0.707140563712277      -0.818818000030511     
 -0.122963535448177       0.312847855155950       3.193684701958627E-002
 -0.372840751139141      -0.112782031942194       0.469561696306884     
 -0.589001553887848       0.866673787119503       0.465521459928723     
  0.348053225331215        1.64087244044719       0.907274608242516     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.1535805803873        10.2286504034640       -10.1831104035290     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.75440272393676        10.0340238379424        10.1510392498605     
**************************************************
     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
--------------------------------------------------
  5.057762524505958E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.25480275754960      -5.679697010101943E-002  6.997874771904447E-002
  3.410681898264762E-002   7.80953841473029       4.836958292370402E-002
 -2.752975030364486E-002 -3.009032558202342E-002   7.91643093082991     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.38633292229042        5.44796252376310        4.49348483399310     
  4.024837673747701E-002   6.00128692675396        4.35526190342485     
   4.26945971637623        1.72127916692695        4.27219486939438     
   4.45808755471284        5.67395910802809       0.382443250271133     
  0.186612739504148        1.96668690152699        4.52325946079492     
  0.271324997816387        5.79805954721629       0.384496697819165     
   4.34613165259915        1.67257426122117       0.300164798604766     
  0.242300509877117        1.99907030726174       0.429271944987744     
   6.46214190398524        7.54946441098315        6.34031332109559     
   2.51297665106008        7.57299475783397        6.39982860439328     
   6.30606668761039        3.63542290304156        6.46555854856394     
   2.05158834481772        3.80264396701601        6.42783512265046     
   6.35046093990344        7.61574198177996        2.44983053026703     
   2.20658220511368        7.65428479601799        2.36033667011050     
   6.20172055402523        3.68494919274683        2.47288822106028     
   2.22202003407352        3.76980285388330        2.49408674298165     
   6.86304845523028       0.152419396065109        4.33459709523045     
   6.06909049835670        5.55602174963368        6.04817566139150     
   4.36790349374424       5.083333631357508E-002   5.94783868739080     
   1.88153822935899       6.736260245901829E-002   4.21316350057749     
   2.72255732985151        5.61284628631058        6.37343481112899     
  0.406962135738324        7.43067184349868        6.56413574242246     
   5.92420372536264        3.23106064014350        4.29226110880426     
   6.68805572323257        1.80802339500890        6.80255360957096     
   4.29410079210241        3.35637261440431        6.48413896281553     
   2.25025053280236        3.64119279215556        4.44950610328361     
   1.83743273975032        1.86258920207310        6.51514329044899     
  4.176957912268751E-002   4.06922083244788        5.99946273413253     
   5.96317144560625        7.43308909160015       0.241591985447135     
   6.72379281927198        5.52933651149417        2.79987824748780     
   4.65192924477902        7.42515016551780        2.91143097805907     
   2.83315466966349        7.35958795834283       0.520141569107510     
   1.75739026083463        5.76859388306980        2.45160044322017     
  8.317269342059248E-002  3.990681829113087E-003   1.87087708427504     
   6.58939238632098        4.03950572488262       0.431009863496691     
   5.93041421132170        1.86413097752435        2.18956829405491     
   4.14446714642155        4.12402672084629        2.26337588889827     
   1.93950295799251        3.97855059341699       0.406148920823401     
   2.82656583511782        1.63874750815422        2.10972960642266     
  0.375694424464299        2.96829175565706        2.47929250435480     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.907108960542     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.04544943636627       0.213500763720152      -0.572396166573301     
   1.92166866570689      -0.275384867721994       9.291924900325778E-002
  -1.11506790760008      -0.648685759873766      -0.745138420544554     
 -0.930054456460697      -0.922853340374749      -9.699599096697126E-002
  0.581786754275210      -0.337226754824156       0.444294890499323     
  0.150891764956490       0.321265781135664       0.686165572927609     
 -6.276499057681129E-002 -8.278144617502635E-003  0.239084809477470     
 -0.116302684672762      -0.944803863216571      -9.123206621712539E-002
 -0.172619764809934        1.31260698463794      -3.499501772104156E-002
  -2.08981321082435       0.654509783005856      -0.705612155084274     
  0.357555477055262       9.027640135644777E-002  -1.16854870875211     
   1.55366369532644      -0.597463220971433      -0.654482407275298     
   2.08168454626721       0.669443065759699      -0.528083839361048     
  0.336497348910031      -5.090793295179009E-002  0.229761848062966     
  0.936703364920665      -3.609449634723275E-003  -1.08625199091954     
 -0.263828833963742      -0.548455595086374       -1.12926685939380     
 -0.410812224660659      -0.740162765402547        1.27406534996737     
  0.199224184251499      -4.286326404939268E-002  0.166599625566554     
 -0.563735525459203       1.780937814839053E-003  0.133291432780381     
  2.729422289511968E-002 -0.109812962355656       0.282717532107226     
  0.148840571493334       5.264125427716287E-002 -0.628910013476597     
 -0.352086348114908      -0.836046604174005       0.247194849707532     
   1.05736275318857        1.45998493251919        1.05590799630805     
 -0.240943891031056       1.598132215288579E-002 -0.676007012592327     
   1.24028959991579       9.501860079632292E-002  0.373876442550591     
  0.812288478518255      -4.501927976023003E-002 -0.234248291955795     
  0.418332841162644       3.880700151417427E-002  0.255254758398631     
  -1.06285470528219       0.143596769853323       0.126400307248202     
  0.598786039821744      -0.255363485169040        1.13161993351676     
 -0.518332351374118       0.387164814810967      -0.387508577089696     
  -1.27008165626125       -1.04893071924764       0.252865450728892     
 -5.384335214820386E-002  0.563762397664607      -0.185566009762213     
 -0.350020221164755      -0.369278395916840       0.525758131862842     
  -1.12271424029842       7.083038397362447E-002 -0.467167052470070     
  4.679109262968161E-002  0.357451105743597        1.49036075812397     
 -0.158658750087649       -1.20441074097857      -0.990478723867015     
 -9.418840878446892E-002  0.285246100018442       0.395604074076750     
 -0.384215245073580      -0.154560148720782       0.219515003660980     
 -0.242699731328028       0.810113058619944       0.261104033001144     
  0.147428107807084        1.61576257985897       0.493828642861408     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.0760911076186        6.07592271413269       9.328782390017046E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.20698696739471        8.48510150945459        13.0322098728050     
**************************************************
     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
--------------------------------------------------
  5.076912081564149E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85986666135704       0.100186815530902       2.605137902610466E-003
  3.466005673887858E-002   7.99943662391830       0.129326428068426     
 -2.819718909631354E-002 -3.081984366184131E-002   8.10835904663735     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.05126126126684        5.67122242000044        4.56574651858144     
  8.931363186998377E-002   5.87738514463798        4.66845901849309     
   3.76322934795212        1.58564091751561        4.33743854978677     
   4.12219172494499        5.57371060965757       0.459311842722380     
  7.926780392060727E-002   1.76520484911075        4.72148733597921     
  9.421395136720924E-002   5.86172379817849       0.756573665902292     
   3.88140813038506        1.62725894212020       0.450335818284027     
  0.137206480311716        1.95986321260708       0.834035486236723     
   5.98036779023121        7.84592791711251        6.61898527714272     
   2.02199429432171        7.67328329133325        6.86961333846939     
   6.07270821768463        3.78102661371726        6.42765177710635     
   2.06960837350903        3.69627954536698        6.61778628144315     
   5.90888503748607        7.97827065438042        2.65831649839384     
   1.99297070244945        7.61773495666642        2.70164919898152     
   5.94486964005745        3.92509017801531        2.57158878150450     
   2.00890466381190        3.83358099443768        2.54909920781466     
   6.22804068874848        8.03833918461135        4.89496402704188     
   5.60384785291568        5.65008770259312        6.24137963498583     
   3.81938445958556       0.244054125218459        6.37134936358000     
   1.66246219829578        7.73692267196726        4.62580101309010     
   2.32250053795842        5.59518151767648        6.32397778830469     
   7.83557624538334        7.51478222482981        6.97881728183665     
   5.55996477326682        3.66805527430271        4.40847725617707     
   6.35597076673101        1.94904243947766        6.95729608721691     
   4.07969241278604        3.58891888856394        7.05396706676386     
   2.18792315651306        3.24652658003570        4.23777065139526     
   1.53443190198742        1.76091491029587        7.00375712427495     
  4.093510370001799E-002   3.89791078242925        6.08445165387562     
   5.57833514139720        7.48885533529094       0.609503915838875     
   6.47696459333708        6.03932514085783        2.82100543831621     
   3.91070228218676        7.49027007390406        2.92888667431653     
   2.09702178828861        7.27205835778892       0.769219925494139     
   1.75107249628814        5.61924204988319        2.97734187479385     
   7.80234940466135       0.214874362110680        2.25109646681464     
   6.44631917693617        4.08946677457933       0.662409047817840     
   5.57934936763025        1.84025903732558        2.35776922841571     
   3.86591334913554        4.08036932267221        2.40075862571473     
   1.61782088154617        4.13345074628852       0.545739751801024     
   2.30456328589376        1.79693649837957        2.23640360281204     
   7.81583621443787        3.42593091739809        2.83128075164938     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.761582195089     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.550593698474830      -0.306813564654670      -8.493166641430672E-002
 -0.405229149763460      -6.332744535631415E-002   1.07146070743377     
   1.20798462045240       0.284126239880828      -0.126317575082063     
 -0.194905026412348       0.503833270403811      -0.535166150969693     
 -0.533281139772451       4.171997067768370E-002  0.406364982140043     
 -0.949326809796373       0.755217645270207      -0.178274267621505     
   1.11108925477524      -0.119559360318849      -0.556117808638308     
  -1.15898475731143       0.209897241021111       -1.55215910328853     
  -1.08051488009953      -0.144764099618975        3.69548766269738     
  -1.28974563456980      -0.167104210786804      -0.719960776446666     
  -1.39131403647548      -0.675603025709943        1.75022330287707     
 -0.745428341198314       0.230209789831861       0.388426994107811     
  0.825456785510464       -1.55946491432597      -0.497508390441162     
 -0.830527081329294       0.487303579480293      -0.685087441148239     
  0.124475967437243      -0.596735237613545      -0.327989213340133     
 -0.830652793126135       -1.41432699971728       -1.20678589155220     
  0.117423304843952       0.637054303727901       -2.85884498857100     
  0.402487345987259       0.281289430630733       0.533670516947533     
   1.08248169980070      -6.782895710766497E-002 -4.191549700771068E-002
  0.459770312657221        1.34164614602083       0.192801199052595     
  0.302506756674094      -0.546860808112041      -0.155474921194615     
  0.770716986436834      -0.715871741969867      -0.203156028817504     
 -0.221805084724836      -0.457559748665430       0.661886409474999     
 -0.254603446190928       0.287389633666812      -0.691883764654711     
 -0.760047645977572      -0.752717542658491      -7.274593971517752E-002
  0.214287344820032       0.135070976902801        2.79994034350195     
   1.31910417328321       0.983763248626534      -0.647790221238291     
  0.991206518635638       0.352180602228397      -0.367869888919473     
 -0.334855107652625       0.291859454113384       -1.10485828842192     
  -1.19617722557813      -0.227310528317288       0.172376998099411     
   1.34924939872921       0.436483758145292       0.570009001805133     
   1.22624121593416       0.526666684167643      -0.253478743477006     
 -0.325428824329370       0.231812742502270      -0.128990980440903     
  0.250454545349865      -0.195847335599488       0.587516149556411     
  -1.14953444326437       0.497631176026520       0.243655314301999     
 -0.766231943969723      -0.913833157883311      -0.259446349369134     
   1.14631845879300       0.815797517754854      -0.922525646170025     
  0.872697710567592      -0.584905100571851        1.22379013221674     
 -5.124950780989691E-002 -0.139889926616112      -0.598444070008901     
   1.28016744912660       0.348677715398568       0.445731357308381     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.48961004822477       -11.8041948308181       -3.75547422321495     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.17799746480130        5.84588473419167        6.24576840105652     
**************************************************
     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
--------------------------------------------------
  5.076912081564149E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85770490323303       0.105488740669129       6.289361557602843E-003
  3.464135839590890E-002   7.99780987797200       0.132666327925567     
 -2.818830045447382E-002 -3.081012827670023E-002   8.10580303656016     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.06329700402538        5.67874413056129        4.55026656496086     
  8.648715316274350E-002   5.88507014620835        4.65279085801681     
   3.76800555724772        1.59278874333863        4.32114045797567     
   4.11449832328211        5.56167206936214       0.460854684026627     
  5.965989540176160E-002   1.77224105972500        4.71240683083969     
  8.019253131517302E-002   5.87291785049790       0.756084132376945     
   3.87938375762894        1.62969933416441       0.458967376734692     
  0.142358400584039        1.95974981265428       0.853389988881150     
   5.95221846364327        7.84374384713922        6.63204896769018     
   2.03518488604602        7.67565644174799        6.87160554474175     
   6.07903363223448        3.77609916027468        6.45584990994911     
   2.04078174788433        3.67438305464911        6.62635167168642     
   5.91637245898247        7.97286019903365        2.67129120338079     
   1.97403292827943        7.60171411946882        2.69510833071018     
   5.94868061759140        3.93284733851506        2.59047531969040     
   1.99267284982493        3.83160253694543        2.57474644025955     
   6.22676943623660       7.738181478240246E-002   4.72725003784615     
   5.65379833503941        5.65686171770173        6.20993567190296     
   3.81916197572269       0.239292808670321        6.37821776312999     
   1.62948920182666        7.72412896715438        4.67082531740646     
   2.30155273688124        5.60125516497130        6.34347154548280     
   7.86271961389975        7.46595681126652        6.99670642121874     
   5.50705595966013        3.63402637203129        4.42172243419492     
   6.37606004927066        1.94649019777027        6.97297247528115     
   4.04062661769727        3.57104953497777        7.06383765253688     
   2.19838075441748        3.25487453307061        4.24081990725320     
   1.60364822048199        1.73187620285071        7.04497522025009     
  0.101503048377910        3.88840867708698        6.12856490520085     
   5.60184803653005        7.49490622343594       0.606255782503063     
   6.43589718398343        6.02616473340373        2.76208957954924     
   3.93247511103892        7.43863406940095        2.88913862284811     
   2.09751045260330        7.29654893199013       0.788674251223244     
   1.73955174083405        5.61564885610054        2.98004314214437     
   7.82081528244414       0.149212244891178        2.28266842014877     
   6.41615068781660        4.09910991286704       0.663410514456885     
   5.56094880893909        1.87400581688438        2.37015802397804     
   3.86465015826344        4.06664847557845        2.39154172682397     
   1.63796615854343        4.11540768670709       0.554061541099752     
   2.31979112590778        1.79523760848852        2.25316182669855     
   7.78901094402374        3.43111444058403        2.81092705740912     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.949588233205     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.769936801742770      -0.506561977807203       6.206276340262242E-002
 -0.414407175312679      -2.902566348969830E-002   1.30992714115146     
   1.15918267315276       0.360339164795148      -0.134101884971650     
 -0.296301992602005       0.436570997899622      -0.332516424073659     
 -0.326977550972054      -0.106929375304230       0.463827842913281     
 -0.650772995377323       0.462453425270783      -0.318459857560947     
   1.00426301241917      -4.031487235104841E-002 -0.462802740461863     
  -1.05607454211499      -6.120165908376261E-003  -1.61134659981479     
 -0.295404965573484      -0.142877993283274        2.80244087880264     
  -1.52992836497294      -0.360746525894709      -0.719066326598436     
  -1.09594173672502      -0.497686540255839        1.54551175101303     
 -0.292442046776861       0.573333279358521       0.472690801271724     
  0.585324250078538       -1.38037230432428      -0.657744935700511     
 -0.323156491593218       0.615961216565896      -0.200641388204336     
 -0.458985677673651      -0.590977751956922      -0.623591272411039     
 -0.403509879873313       -1.33224807182724       -1.93757365466033     
 -0.239134090720910       0.380516898710410       -1.65082864655486     
  0.228724966852287       0.104942995502957       0.517606579244041     
   1.28806515759095      -0.157217897339891      -0.186526474984601     
  0.658015312383014        1.42849001433809      -0.244354460244764     
  0.526110595411361      -0.730373578760246      -0.227429866263888     
  0.242973033888114      -0.349110695963385      -0.345156253586704     
  8.668945640948986E-002 -0.351963142175659       0.781813546798385     
 -0.252623744751857       0.286451016959204      -0.740788365414782     
 -0.569766324349210      -0.573065907903588      -0.149362679616446     
  7.721047141939318E-002  6.692093349231486E-004   3.12069055867148     
  0.860756128887570        1.11666663328149      -0.623244167204867     
  0.374025963342089       0.213822374821783      -0.545441325891434     
 -0.349584128647598       0.354423314269096       -1.26661507950354     
  -1.02207213790681      -0.248339261472793       0.724485536358375     
   1.00357595725735       0.654355384793252       0.721353263910545     
   1.17378791289780       0.401253980558539      -0.485537467034110     
 -0.299699340987105       0.264021416694100      -7.644762479041527E-002
  8.563153826952268E-003  0.362181451953520       0.311188140246333     
  -1.03823471573199       0.415092806626366       0.139978155933056     
 -0.511065716713504       -1.55050607271651      -0.284333479616965     
   1.09229943291804       0.949157736149274      -0.825772343607537     
  0.547070443326872      -0.431771644016437        1.40541868167814     
 -0.283636646377009      -0.261600176509633      -0.519422984606474     
   1.55702899192636       0.255104851806718       0.807390863787326     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.3551647629597       -17.2136042183308       -8.02828847904543     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.80654328984526        8.12403287580008        5.04073667934010     
**************************************************
     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
--------------------------------------------------
  5.076912081564149E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78878378469474      -0.143373649383584       1.193864085199419E-002
  3.480977215901263E-002   7.88401113295949      -6.030559248446356E-002
 -2.862642228131436E-002 -3.128900034315325E-002   8.23178896604917     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.71922567948546        5.23195037801801        4.42153221517887     
   7.55828579682226        5.37320700594226        4.39037059507230     
   3.86577817092077        1.12428599408260        4.30023536930279     
   3.48759428781123        5.26152998358628       0.243426948274804     
   7.63744293261935        1.53583926918219        4.77109032801103     
   7.44888075458587        5.20802721890702       0.514517063024987     
   3.62694611760672        1.25574780168512       0.246395183119785     
   7.60274620975685        1.38311901985290       0.491182053636834     
   5.52461718165597        7.21605760683362        6.47744437614445     
   1.61264619994185        7.32186002337258        6.43457162498799     
   5.54813307495096        3.21562533629701        6.39066193413360     
   1.80122072057801        3.51912278168751        6.36968465456723     
   5.61471283719066        7.16529763760071        2.36870660485491     
   1.78419583997424        7.40193033768179        2.22268089977002     
   5.66175931724748        3.17290072476438        2.35255269618364     
   1.93154020365437        3.30563055033623        2.40894595335055     
   6.11965262815400        7.52278993425572        4.39675761988300     
   5.21546231357445        5.26983263305174        6.19462817663456     
   3.70046222371322        7.62968823885633        6.13824993704323     
   1.81888660156439        7.40587092426065        4.65533124606315     
   2.20341314561197        5.40687344116542        6.26347023029124     
   7.41877424959411        6.73750762786518        6.69019465727192     
   5.36526430500397        2.85502559435271        4.35690148218548     
   5.99697733428740        1.28183376225925        6.61529862863731     
   3.52461957130905        3.20553583405800        6.86153488643839     
   1.96196976106914        3.15002503706202        4.53666917415269     
   1.33229457214231        1.37162831222855        6.85081624987532     
   7.62527598521546        3.57761701550428        5.91243553127046     
   5.20291042796165        7.20623008226897       0.133094441435199     
   6.02539304407850        5.27322639815571        2.37464726881515     
   3.72830528054131        7.01804444411697        2.54171790209813     
   2.04604558368718        7.14499758114732       0.102529494583651     
   1.33950132371957        5.35059201351035        2.45531850531802     
   7.68125624634951        7.50320722976472        1.86389045395342     
   5.84461409249024        3.26258219074018       0.256351876368543     
   5.30810291266027        1.08571522499959        2.12074051164946     
   3.81245778526513        3.67581218813285        2.22528087747805     
   1.52174774512258        3.64117474797457       0.134869588110331     
   2.12494474495957        1.38088250567209        2.37369774655411     
   7.47900922174826        2.84866495486888        2.67856348363160     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.366331539357     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.870101544233210      -2.187707792460988E-003 -0.311655190707941     
  0.564762347488560       0.257051410757808       0.290582769581769     
  -1.08518537302171       0.212944305236120      -0.150610246542512     
  0.602326895878610      -0.304325449472547      -0.353393145904184     
  0.325016791674096      -0.891163585922848      -0.806138419967101     
  0.887031500865265       0.180345110381670      -0.893198748389552     
  0.416642994357248       0.220431022448898      -0.511146347234004     
 -0.604424405129788       0.483967659238476      -0.836137053424321     
   1.55207235371984       0.237236901349641      -0.195210481889133     
  0.983018580549402      -0.271159738678415        1.41558675861918     
  0.151444845252736       0.401680415649563       0.795218390945767     
  -1.52782071875215       -1.06179679932777        1.27568214515273     
   1.13279834415399       0.891394825135681       -1.10968888030084     
 -0.224828280351027       -1.59691670617399       0.864303260934855     
 -0.463386033382290      -7.761819182774436E-002  0.113296602046991     
  -1.92060396325755       0.903603702640805       0.319777663613397     
  -1.02368740440385       -1.01891553928454       0.167220825070879     
  0.127628933132621       0.823367986193556      -0.117690144459269     
   1.75562929501639       0.307064389461882       0.458008002756996     
  -1.72947302871335       0.272967161697279       -2.67744038686146     
 -0.449990553974621      -0.343322426438774      -0.177734724253899     
 -0.395902752303551      -0.290040574771201       0.261183770837242     
  0.121352000220291        1.12381291030463       0.235728811229731     
 -0.404141288903354       -1.13127444945539       0.445640804115426     
  0.769715866239613      -0.742813251743587       5.470419254205552E-002
   1.09688431804303       0.118399921709978      -0.282532855358400     
 -1.224793081642084E-002  0.275435592034478      -0.344976705789972     
  0.428404260217984       0.510789744420675       0.685713658763928     
  0.202377966099553      -0.810672488351621      -0.343047132261211     
 -0.183459096496765       0.671840805491721       0.889776447992891     
 -0.243146778309678      -0.974536371854190       0.623855412652440     
 -4.144432384194672E-002  0.214325602088260       0.763519305482229     
  0.454397443232409       0.329737575467192      -1.629091006046693E-002
 -0.930100929702337      -0.754537445688981       0.431382570849852     
  0.460372082471324       0.526162679076608       0.549008621618042     
 -0.344642452001445       0.719687869621443      -7.051602029429614E-002
 -0.272717585653602       0.328839382647933      -0.369088367232269     
 -0.732671394540460       0.375038907500581       0.426124622445337     
  0.159776542068807      -0.158695652648539      -0.920434193735590     
   1.27354930075940       6.367045494110053E-002 -0.576476278747921     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.1890242765320      -0.167193209231241       -25.9525993563148     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.2914526984174        7.55540911336710       -3.19534082837543     
**************************************************
     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
--------------------------------------------------
  5.076912081564149E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79779386744208      -0.133539516078573       8.437065567169041E-003
  3.478756099096217E-002   7.88463072562815      -5.310206939509123E-002
 -2.859482391685166E-002 -3.125446297669875E-002   8.22270256798558     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.72940760475663        5.23115795492050        4.41835952735173     
   7.57014774473854        5.37418872413895        4.38581865436008     
   3.84418637520113        1.12797083508356        4.30349478726972     
   3.48981726935324        5.24955940341789       0.252903766859358     
   7.65644368508556        1.55127537545362        4.77192184984727     
   7.45730948411505        5.21419467628045       0.527151630460469     
   3.61318896061447        1.27031315704132       0.237364599401282     
   7.62778316009406        1.39732017847354       0.498257712873709     
   5.53766624085677        7.24547450308559        6.46402717818105     
   1.60476080896101        7.31281358182578        6.44504235134055     
   5.55512490394643        3.19359427461159        6.34731445000366     
   1.80168971469541        3.51989289210678        6.37244073749783     
   5.61208149748175        7.15946108506713        2.34637210962187     
   1.80611886367557        7.38214944349167        2.20124654848054     
   5.68737844128551        3.18033004634349        2.34244173721442     
   1.93599436256656        3.31393432520032        2.41029135121102     
   6.11925402365491        7.52682789782830        4.34344293589370     
   5.25070473725352        5.26649280287726        6.20861806782893     
   3.69504922039490        7.66644350948537        6.11997430303594     
   1.81757682709692        7.40415150867585        4.69174480701097     
   2.17231209979498        5.43625961621139        6.23367650520964     
   7.43767182978430        6.76836103868532        6.69161464859404     
   5.37160209037725        2.91184050508137        4.35829425969946     
   5.95123034331513        1.25499233132380        6.59637607663430     
   3.51708261700823        3.22468273488119        6.82302049654958     
   1.97136064959275        3.10395017443736        4.53617382700180     
   1.29501423202256        1.38500167354472        6.81491332045231     
   7.67769119692227        3.60270294217249        5.90110247957500     
   5.22251837596479        7.18389976294726       0.156793572352549     
   6.03323240506530        5.27018135662364        2.34840477864322     
   3.69406772068750        6.99786252771688        2.54389150589006     
   2.07801041109010        7.09458398986543       0.145174293143840     
   1.37203550537543        5.38532844561312        2.42208024166599     
   7.69291943246930        7.55069720011801        1.87095609464439     
   5.79315284992770        3.28114819442002       0.258218888302242     
   5.28131167160214        1.08595722422532        2.14443636807902     
   3.82752105162411        3.67682709740770        2.21897739824136     
   1.52298326646290        3.63860667377079       0.188986835008452     
   2.13118237664899        1.42378888612200        2.34533058010761     
   7.50012921244453        2.81855255040135        2.69080395475280     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.221973828018     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.790748544380058      -5.669448603993777E-002 -7.455402254474443E-002
  0.556828757883380       0.454337116519322       0.361385564679607     
 -0.885194423398273       0.469252297916628      -0.468280672104258     
  0.873236653888559      -0.417500715107826      -0.405725724715831     
  0.297046237986669       -1.15228278922089      -0.934444835292389     
  0.888588119617823       0.261066715624441       -1.23243113105770     
  0.679561653219346       0.166790963173345      -0.409406910172150     
 -0.736381087683945       0.530341736220371      -0.827416910708694     
   1.29784192274355      -0.303755979764134      -6.201310220301438E-003
   1.05946921176903      -0.203386258800225        1.64396107586741     
  4.446843898907899E-002  0.730837324645586        1.23033349407166     
  -1.74854330391284      -0.933880449119752       0.948207134906467     
  0.839310348794249        1.20154430599979      -0.989864460362587     
 -0.574997971971004      -0.877085205223551       0.942054816679206     
 -0.863885547334603      -0.184533658544773       0.179446468671703     
  -1.76513166354091        1.11404380415605       0.309925203502202     
 -0.924801118274255       -1.07101153849951       0.353029956523034     
 -1.783271301173463E-002  0.848517369939616      -0.381255241618313     
   1.75505552215328       4.537706596909007E-002  0.864578148374527     
  -1.80246892499333       0.440789026638090       -3.21874469576491     
 -0.261206340452113      -0.267929623264949      -5.121191763463196E-002
 -0.371273501653255      -0.261035624814051       0.199583169344896     
  9.148139662203338E-002  0.876291668823306       0.195397614328719     
 -0.159311569627393      -0.528741920506302       0.400257456244704     
   1.12301909340897      -0.842862662410023       0.244903810971626     
   1.11344449281064       0.212109343200932      -0.523170564239489     
  0.148909125840102      -0.291314987977576       4.922656172262110E-002
 -9.969170492201736E-002  0.383864521772530       0.760791159586913     
  0.112323556863599      -0.561354055971778      -0.270133215805719     
 -0.102125696486506       0.625497784026719        1.05094494604709     
  0.235645421264680      -0.876904915825493       0.706988613999554     
 -0.303519800597292       0.694386842224330       0.160074530192187     
  0.157017626798075      -2.244194401954531E-002  0.300102865782940     
 -0.578214924469455       -1.01543717073630       0.419378085552815     
  0.763650919324250       0.291116522207532       0.283597249875682     
 -0.335789050879618       0.775015441014301      -0.203242603517692     
 -0.320789215027475       0.311963703611942      -0.221966917790408     
 -0.695704681927068       0.203510574085938       0.251643349670516     
  0.159324903633803       -1.14562244381188      -0.968409772256138     
   1.13339920549074       0.365613041407514      -0.722015051348095     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.3857737470851       -1.96861226382207       -21.8904948112360     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.5098357486452        6.04429546706447       -4.62355381915434     
**************************************************
     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
--------------------------------------------------
  5.076912081564149E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80874393356686      -0.122164832889777       3.662779536071293E-003
  3.475812499402174E-002   7.88537501944302      -4.365283171680449E-002
 -2.856385845275239E-002 -3.122061737743825E-002   8.21379816619902     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.73881429609260        5.23306677368580        4.41492822308069     
   7.58559971202059        5.37757085703888        4.38158446749506     
   3.82217921401874        1.13306931716380        4.30473256000066     
   3.49462027118423        5.23890036095191       0.262230664707195     
   7.67550444587212        1.56649204509472        4.77037612429887     
   7.47033729832808        5.22183962873275       0.537251220652553     
   3.60041397720508        1.28489015098420       0.226592265387590     
   7.65424468401917        1.41393391316883       0.501787262003435     
   5.55870340855194        7.27340230354918        6.44873302122891     
   1.60222824396705        7.30325386909036        6.46247171217261     
   5.56470995122161        3.17712595104030        6.30913577705418     
   1.79530101138420        3.51725447869790        6.38246791814557     
   5.61777433981062        7.16070224771662        2.32203440813258     
   1.82565616373575        7.36115207043668        2.18574451248233     
   5.70868995661082        3.18710507731145        2.32855360577216     
   1.93484017933671        3.32622117952886        2.41502532332704     
   6.10584099145613        7.51971910621975        4.29420399759664     
   5.28998276527197        5.26788460274463        6.21519188735282     
   3.70572241498631        7.70646036547188        6.11380113135501     
   1.79221657682282        7.41135555070402        4.69739389405919     
   2.13584798489830        5.46045793231367        6.20706181696858     
   7.46215319299295        6.79987807740502        6.69707200390007     
   5.38101464240652        2.98421495358058        4.36384505301080     
   5.90586537000177        1.23409502322947        6.58104356090900     
   3.53019897440928        3.22926821483491        6.79124457070700     
   1.99546716084385        3.06715614574799        4.52587285920271     
   1.26255705592839        1.39476726412697        6.77907706015396     
   7.72166292995405        3.63985698055106        5.90006019632613     
   5.24678527929204        7.15780500086534       0.180784165018869     
   6.04173204935226        5.27207068680258        2.33680689050356     
   3.65475445876095        6.96378265130486        2.55755885410754     
   2.10605347302847        7.05439527359211       0.191471271944943     
   1.40776436619484        5.41906079568953        2.39137930049900     
   7.70571216964333        7.58405805307239        1.88071252887225     
   5.75443508411128        3.30754848868797       0.265615392126268     
   5.25261267917022        1.10334110764473        2.16420023720569     
   3.83367237258046        3.68278050485437        2.20895319677632     
   1.51306508988562        3.63671278241807       0.247096366087118     
   2.13904635871063        1.45986871319192        2.29991809991497     
   7.53702575478219        2.79473369353780        2.69093852759363     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.188601594964     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.645646880979510      -0.102589761984521       3.695253330606518E-002
  0.478583988776387       0.717403677353596       0.371201888047932     
 -0.721019619968124       0.677928575839021      -0.787499084477253     
   1.19833613082006      -0.534712974232508      -0.383166302620821     
  0.260711943489675       -1.36374097811047       -1.09198415615102     
  0.776959535330254       0.370392292151604       -1.43750596643047     
  0.959942336525804       0.153007396937345      -0.267621024850772     
 -0.825004026354284       0.480153604580050      -0.682943119072035     
  0.997407023781131      -0.982649738603419       0.138580388154484     
   1.07980334601747      -4.752584425680501E-002   1.16211048369270     
 -7.028675781235087E-002   1.08381358462730        1.67999293261880     
  -1.43377689653466      -0.817771865959228       0.602002608209261     
  0.522468633788811        1.39918810242409      -0.823098370733522     
 -0.969549328850135      -0.240072037585745        1.15419134466325     
  -1.08263730694919      -0.225997739044516       0.276851703642847     
  -1.59663495597323        1.19540751484128       0.272602230976902     
 -0.738746863225877      -0.993528657809068       0.452045657630234     
 -0.141442969460992       0.815829320405232      -0.556443719590775     
   1.30887597536211      -0.276579621869865        1.09381787457188     
  -1.75685974948172       0.560615738981898       -2.91407570522087     
 -3.460741530371676E-002 -0.241231100690971       0.103134635307233     
 -0.238726287648583      -0.232827939425234       0.132801461721575     
  8.904800823175903E-002  0.543932969290088       3.327912114072915E-002
  0.199160597883527       0.240928295484762       0.301357236500485     
  0.878347810759239      -0.782831267535169       0.361577795906514     
  0.944087505838084       0.294754979167009      -0.526035064229064     
  0.301808930600156      -0.676820706314259       0.411875876033940     
 -0.445788648592524       8.508432952214652E-002  0.757239442706229     
  2.638759214621259E-002 -0.364968281189638       3.843079516302111E-002
  9.491329167248791E-003  0.500663592603128        1.11129422230304     
  0.669216176902255      -0.649600023985447       0.733728078617978     
 -0.537738545405303        1.09521453342488      -0.535054036646711     
 -0.157466114639949      -0.465388086375780       0.578504758440347     
 -0.119965040377029       -1.10835388872101       0.313903918715436     
   1.01389655860413       7.185368414645026E-002 -7.759828838658016E-003
 -0.298115942279185       0.686564430064308      -0.319842703765729     
 -0.341862837889841       0.272324831912391      -7.277825414865575E-002
 -0.583434130621027       4.370669062440481E-002 -1.154249784199295E-002
  0.179106049945883       -1.82243675756197      -0.964982772478718     
  0.831373492437421       0.628506339237805      -0.767860271612491     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.3081099650240       -2.73630973926149       -20.1193514142083     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.8054427630087        4.33393939435987       -6.01621412237168     
**************************************************
     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
--------------------------------------------------
  5.129697161838582E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85991174993665      -0.169135146350361      -0.173240944053440     
  3.322181475671011E-002   7.86382789421966       0.372932444207046     
 -2.869334746297721E-002 -3.136215031938424E-002   8.25103391361395     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.22669157728730        4.19945243188838        4.66338582757123     
   7.32258363954569        4.81933355777559        4.99478280166866     
   3.35456371392370       0.395990217782634        4.29001520225040     
   3.40971955504758        4.56267282280872       0.310437935550774     
   7.36774902214334       0.933085404588119        4.47378370738554     
   7.08105621205875        4.66222729838657        1.04606018505896     
   3.33450450817648       0.651943188826050       0.573440790191762     
   7.13739876675213       0.436998078996895       0.438871144408309     
   5.25680390509306        6.64738562209402        6.82813376775225     
   1.39421479705845        6.92747820352017        7.13682712433891     
   5.24947898233327        2.77324662484832        6.72270833542740     
   1.33563692802713        2.82769348647901        6.96682334822271     
   5.12447031169340        6.52607272012362        2.88582223018667     
   1.42289619382069        6.67357443875879        2.86556049916250     
   5.20973639441145        2.61159350216850        2.62828970022549     
   1.43954195976817        2.90960986921151        2.59619623671273     
   5.79498162039254        6.99365174670652        5.01436795476709     
   5.05565263799772        4.56197488933208        6.21459864191936     
   3.39328300799968        7.19204791346175        6.82323603347030     
   1.08947137892592        7.17541175602024        5.18630366321125     
   1.76748396580107        4.72546727339889        6.66059301392248     
   7.24241214604153        6.26283482416413        7.20432033297165     
   5.03607249500367        2.32478676761631        4.49292364475540     
   5.38428679425665       0.851517266276780        7.18360039099900     
   3.27435417920889        2.63673103454835        7.01408101748153     
   1.86007598541731        2.44063729926832        4.36797237496159     
  0.843139034757153       0.983412339283645        7.18122967799831     
   7.28409407855546        2.82191252462272        6.10841043812315     
   5.12463968074860        6.35499376199276       0.634420468621861     
   5.49393819876514        4.64881481760249        3.25271160928624     
   3.27226665437821        6.25813013719771        3.32021784382351     
   1.81324844049438        6.46380556084213       0.650705178002931     
  0.946298228192376        4.80599837781003        3.32074109761781     
   7.42977292845592        6.65031208695274        2.53735758514080     
   5.45101383098740        3.14756546437747       0.514356767482870     
   4.91867490102550       0.575190454788783        2.29370918887342     
   3.39430808276232        2.94471549874185        2.20059789257305     
   1.03929178297547        3.30802864114157       0.771805210277560     
   1.54510215015869       0.704043867626351        2.01812779254024     
   7.00336951340279        2.29150096775331        2.55716982513775     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.679814224102     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.28628196970517        1.08513848372163       0.538473138998153     
 -0.584514170476658        1.51992308196924       0.223672839093897     
 -0.117371330920888        1.26957906815554        1.76848674948860     
 -0.621433509324395       0.661745852347686       0.141067749693574     
 -0.499963604089892      -0.275264576933397       0.807263607970144     
  0.885252741228973       0.143812541498610      -0.415823529972039     
  0.271186184763025       0.255748328566973       -2.60079023934864     
  2.099744104381339E-002   1.10129764149265      -5.518286611612338E-003
   1.25089781392588       0.256237675143502        1.29261715880522     
 -9.754411519310816E-002  -1.14534647816820       -1.35261930825367     
  0.834681275027644       -2.06429497350143      -0.190101878717197     
 -0.913858765154771       8.232843073913662E-002 -0.167646291660060     
   2.00799029472645       -1.04793201704774       4.390353251773033E-002
 -0.830864470596975      -0.727164948666613       1.009112333085958E-002
 -4.281879164052614E-002  0.732463196679756      -0.873817749264581     
 -0.798932525605702      -0.850103209755328       -1.22987574753156     
 -0.998226746565625       0.222653500430379      -0.549597361539592     
 -0.250411329462980       0.146668902241001       0.761050197781734     
 -0.234725799865587      -0.298125931642753      -0.551845988528865     
  0.423492667886675       0.114478377918108      -3.852143082177003E-002
 -0.467323671935139      -0.764294189758889      -0.740755470269354     
 -0.389726501880787      -0.163977684798558       0.461488120827286     
 -0.673762177290504      -0.742805156576713       0.587738698191828     
  0.468980786783606        1.06275270410963      -0.154973689722376     
 -0.400032237991314      -0.622155280704275       0.308705246956032     
  -1.01854083870000       -1.32203078793434       0.306845579710184     
  0.806513834962796       0.429737418854952      -7.962913348952901E-002
  0.256580382167498      -2.110211367169670E-002  0.424003820144691     
 -0.215770424311986      -0.202984227137721       0.462302051632986     
  4.197568110280287E-002  0.948020173117542      -0.904416921346810     
 -0.431511123389682       0.524404453774170      -0.354117099639686     
  4.400671751749893E-002  0.116784081301859        1.00131546922721     
  0.908946182029959      -0.481881945546471      -0.696204990787555     
  -1.37126625633451       0.551653466670855      -0.373781914846701     
 -0.117404616576129       1.383247811049731E-002  0.420214812641641     
 -0.151029540222555      -0.789468431956825      -0.200432432782413     
 -0.920070121558563       0.263489417234555       6.511952421977989E-002
  0.343380335319242       0.118799590617170       0.378444053071628     
  0.114977710630881       2.444678716130550E-002   1.31024408815065     
   2.18793375149936      -0.116590325005608       0.134619511495965     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.1002614169140        24.2840246594293       -8.87070262544066     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.27127494233829       0.355645890631543        9.82756806122807     
**************************************************
     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
--------------------------------------------------
  5.129697161838582E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87258661145130      -0.162897729704383      -0.173579682835755     
  3.317682595811978E-002   7.86238007070045       0.384095738396902     
 -2.866690592949434E-002 -3.133324942695066E-002   8.24343040935410     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.22764194444442        4.18870669925196        4.65609440591860     
   7.31599027526189        4.81466617874026        4.98693254943895     
   3.34466014190510       0.394648731151125        4.29503876080344     
   3.41582495588217        4.56160534881475       0.320949188266483     
   7.37631920298883       0.938375002978673        4.47303901047655     
   7.08841012997915        4.66274615626781        1.04423591189486     
   3.35822819636348       0.672540782977082       0.576686557893541     
   7.14266989028287       0.446787741631808       0.444360111096857     
   5.26915801475718        6.63071150534682        6.86689927606372     
   1.39465702105104        6.93521068257309        7.14139208004723     
   5.23868461392744        2.75375746216244        6.71154465902408     
   1.32200606806136        2.81970445770091        6.97778610989838     
   5.11754119275928        6.52500601720835        2.89158269042913     
   1.44416595002606        6.69906819438149        2.85074353129473     
   5.21793231398610        2.61035376969253        2.61928656456264     
   1.44329708284463        2.90365562183234        2.58362277248862     
   5.76898009605635        6.97627922447923        4.99902049354477     
   5.06871240689467        4.60093141973899        6.19613899343686     
   3.37061353710226        7.25457165305445        6.80594732004745     
   1.11970618679015        7.20812194656345        5.18020726933636     
   1.78093816668289        4.68691692307831        6.61982393408510     
   7.22315161291658        6.28765011519164        7.18056504007046     
   5.04971160989167        2.25955927363223        4.49128498058087     
   5.35928803098863       0.881912619411626        7.21966027206263     
   3.26095485161551        2.62188737080310        7.01951371114218     
   1.86077865484880        2.45089398090339        4.33151827238872     
  0.850927424225770       0.955751047748328        7.19539636365484     
   7.32550606018685        2.80555630211763        6.07918307866597     
   5.12560049234237        6.37822205913499       0.614394540443264     
   5.47120743686365        4.64702746903678        3.24209545260562     
   3.25085364300481        6.31318568113672        3.34643554857012     
   1.83203676115123        6.43434166506705       0.639321511261769     
  0.953105228363739        4.83095875706871        3.31150391971002     
   7.43423170393385        6.64423247887554        2.51142184343572     
   5.50184183515688        3.13584073267420       0.498714458769926     
   4.90379329699133       0.603779070153926        2.27748774318800     
   3.43413746553956        2.92571327848945        2.22332486109490     
  0.967913622356722        3.33137975770972       0.789572800256766     
   1.56779259198853       0.702818971460609        2.05650263050741     
   6.99851677678714        2.31554206374650        2.59189748634187     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.558475295213     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.28933758284340        1.31103807443477       0.505212371655202     
 -0.442571165930908        1.61071365823721       0.100417707532738     
  1.036067394098554E-003   1.41195827719364        1.73321855075126     
 -0.594432604352447       0.589766789434242      -2.620966395748616E-003
 -0.575478413995062      -0.513398984918681       0.761169774226071     
  0.880539209615491       0.448083777676702      -0.270427343496151     
  3.316680602017437E-002  0.115220282198669       -2.75059865951524     
  1.359172217463120E-002   1.13837153465289       3.369113254088658E-002
  0.802990350884788       0.627967054915456       0.333613537611157     
  1.943733356124432E-002  -1.14471169753237       -1.66857439036823     
  0.883502121741922       -1.46207263317263      -0.206866731933589     
 -0.737127786373051      -5.767499051727885E-002 -0.306975078838560     
   1.93823454812037      -0.649355762780430       0.158162000480696     
  -1.45042721152265       -1.15777621259457       0.184071614380919     
  0.193713934324822       0.551272190886477      -0.444491658106667     
 -0.906955347838682      -0.614884023355070       -1.01691347074559     
 -0.784972583337353       0.304381165164509      -0.242851405947996     
 -0.356707773517317      -0.701838460627573       0.922349134211985     
  7.800819651644034E-002 -0.663027648055858      -9.064573011497895E-002
  0.100895757006724      -4.750557131912686E-002  0.131724965184842     
 -0.575600276191963      -0.446858410018155      -0.452607418132611     
  1.248661675071242E-002 -0.247472083388644       0.574032956627513     
 -0.634713961641574      -0.251900065833592       0.729349962405873     
  0.594609998801684       0.835044673660744      -0.311105288851884     
 -0.443912276946204      -0.455804114392121       0.444118407243635     
  -1.05678809810831       -1.35529207826847       0.589398620108353     
  0.665016105594204       0.814397144406480       4.368236015354050E-002
  0.110456189770830       2.908842593971699E-002  0.499046371901255     
 -0.340273198236249      -0.368488735562174       0.624580075773550     
  8.510254981514780E-002  0.533380468557108      -0.906845685962877     
 -0.101719896449638      -3.140691488935275E-002 -0.535790362729798     
  5.434435729231467E-002  0.126863141695831        1.14654369455174     
  0.972652909934968      -0.760734690422018      -0.678883850568393     
  -1.10143890781824       0.686373249155129      -0.334061139790218     
 -0.494078967000266       7.997595892397921E-002  0.313670803558146     
  0.220105512243483      -0.845657131806561      -0.195777333837910     
  -1.54226148871342       0.542796423580749      -0.392138483886569     
  0.872618556028388      -0.221231634149734       8.236585026351598E-002
 -2.097790231411473E-002  0.406734312210247       0.901695369067630     
   2.35726889132663      -0.162701890308850       1.352704655252653E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.2074187886606        26.5960884991844       -4.16732012673553     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.71322381793354      -4.170943200753890E-002   10.6925099456819     
**************************************************
     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
--------------------------------------------------
  5.129697161838582E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88681797594274      -0.154371496082491      -0.173764901264322     
  3.313512540112272E-002   7.86224588438257       0.395974750320356     
 -2.864523245810460E-002 -3.130956007982059E-002   8.23719800486509     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.23151271624020        4.18181626875899        4.64950453725688     
   7.30891169523689        4.81695185122617        4.98034928631392     
   3.33557348805961       0.396502975519118        4.30437521359253     
   3.42182569759472        4.56268459139156       0.333380022485213     
   7.38567050860999       0.946382296696791        4.47386574709880     
   7.09935476077737        4.66684905866927        1.04238049466735     
   3.38157768975641       0.694108460541046       0.576564155763064     
   7.15054317010628       0.459418803965162       0.449380445242536     
   5.28510138777589        6.61898873170624        6.90909102332656     
   1.39562371415544        6.93868190220188        7.14241370472003     
   5.23162703057645        2.72865765969861        6.70170839079117     
   1.30829210802116        2.81360408186597        6.98918742868408     
   5.11929805862281        6.52448051221073        2.90023359603232     
   1.46018353229240        6.72081516169686        2.83887758692682     
   5.22808526691653        2.61438636589914        2.60796677944505     
   1.44512767062357        2.89533382352829        2.56940586845314     
   5.73117565045740        6.97378534476019        4.98080535429149     
   5.08257877668439        4.63879990530979        6.19235849522043     
   3.34897709813932        7.30837226799446        6.79070295153101     
   1.15248598390981        7.24273048304899        5.17830197287777     
   1.78469558904205        4.64772291985794        6.57793165517464     
   7.20886871162617        6.31349338393092        7.17175837915783     
   5.05483461458042        2.19177135725985        4.49511778857079     
   5.34424192191599       0.921601645110517        7.25332248429910     
   3.24684937569624        2.59881313556782        7.03143692113674     
   1.84810053112815        2.44134911038906        4.29887937064674     
  0.869831848584938       0.936530658204135        7.20929771123423     
   7.36771510733635        2.79129629622111        6.05455354412327     
   5.12215906648152        6.39960127481898       0.602685464930669     
   5.44860842601679        4.65261033265746        3.21930443037686     
   3.23273615079180        6.36823299762602        3.37234260493763     
   1.85318418513815        6.40983803377388       0.648118117333481     
  0.975872178070912        4.84654095646182        3.28968089072920     
   7.41819906799318        6.65335800315367        2.48070591457485     
   5.54373913541501        3.12922919584908       0.490748375461771     
   4.89181076551311       0.625346530708409        2.26024700407182     
   3.45407460110487        2.91771312374975        2.23934878099114     
  0.905522810135821        3.35660507523224       0.801681979335168     
   1.59093860110678       0.705032113110264        2.10756667790118     
   7.02802847032646        2.34117808733531        2.62867330132791     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.417551313811     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.12787354529826        1.27948091560256       0.458537912595884     
 -0.293163129167540        1.53028156205988      -7.722158623693505E-003
  0.136477827602988        1.63759434623346        1.56542265857766     
 -0.570688992742767       0.494943428730805      -0.154525551934727     
 -0.596938335181571      -0.660102245990309       0.676894280228911     
  0.790083138284074       0.721319500895841      -0.159278947035396     
 -0.312284185964023      -2.292403801766757E-002  -2.79721387860116     
  5.995839677968805E-002   1.23829439763064       3.108931864164264E-002
  0.307773731042147       0.967909579852665      -0.640062094462883     
  0.195358474890841       -1.10129870430507       -1.66934507087031     
  0.862272624818942      -0.778404808994156      -0.194352835877036     
 -0.515996940268358      -0.224383939024825      -0.433735150913962     
   1.72421729753385      -0.212564501502473       0.260857181890573     
  -1.96683948618028       -1.48397826914051       0.234249673919981     
  0.623894769650122       0.307351521556511      -0.150833554452160     
  -1.06445552398312      -0.493730369929112      -0.807457211072137     
 -0.464671053117286       0.243301850748662       2.539430370640242E-002
 -0.467676219705571       -1.33313520870721       0.915856304692556     
  0.348363347077288       -1.02976981258712       0.491648359642154     
 -0.321037139686048      -0.317453827089708       0.304753459349967     
 -0.631152408618759      -7.874214339289178E-002 -0.220974601131067     
  0.400087361554706      -0.290857064198879       0.580638560055501     
 -0.518575666589481       0.324884181282594       0.806752462102512     
  0.697780145972891       0.312539182948445      -0.443042591857001     
 -0.450063750029346      -0.217061328199713       0.544646835155889     
 -0.909364384177371       -1.07526073602432       0.831234072602356     
  0.447213322433962        1.00348427581068       0.209468350770696     
 -7.885119256046347E-002  0.186148938949741       0.507831963467985     
 -0.416901884481430      -0.482517419786563       0.867031257827148     
  0.154499708833587       0.390987052704082      -0.752901753683884     
  0.387268311315856      -0.620160213859765      -0.745338007000543     
 -6.101366340103493E-003  0.185833374937631       0.972608834011394     
  0.843213543914645      -0.797216781880604      -0.503719508813909     
 -0.727587157843303       0.647921180866553      -0.136061561563423     
 -0.767987430598433       0.100632751360077       0.245868972471953     
  0.595267217476452       -1.07744939051251      -0.161763087708034     
  -1.79332694604646       0.726711476235384      -0.677356703214686     
   1.37796317749226      -0.609103117341143      -0.176576184644852     
 -0.133319016075822       0.686512951537338       0.415775090594025     
   1.95207249448846      -8.891419698237935E-002 -0.111346959357262     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.3204913773841        31.9920428658358      -0.558855370485024     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.12184138268434       0.293163334946348        11.5077612578951     
**************************************************
     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
--------------------------------------------------
  5.129697161838582E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90041224360603      -0.146680889350212      -0.175589139276830     
  3.310032044719380E-002   7.86364915614454       0.407810980237568     
 -2.862293170941796E-002 -3.128518511158868E-002   8.23078522106484     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.23635645881533        4.17716383713967        4.64420604912017     
   7.30079864522750        4.82268917671762        4.97047457194036     
   3.32512911121646       0.401365144166361        4.31546501820682     
   3.42763033860701        4.56369552040416       0.344265021936250     
   7.39350067647128       0.951206802195052        4.47360378948561     
   7.11273286561388        4.67216458835459        1.03922091485836     
   3.40433093224656       0.715350129317245       0.572031776140047     
   7.15735869498094       0.474008099470801       0.453681290768315     
   5.30189580148218        6.60926383928310        6.94723049008972     
   1.39679032576459        6.93676033741824        7.13366671862929     
   5.22885399391652        2.69983085879961        6.68944862243977     
   1.29550107670227        2.80671027710965        6.99783029103087     
   5.12760565686824        6.52504213930291        2.90773507027692     
   1.46702619772307        6.73668707890290        2.82817454789219     
   5.23949094941412        2.61807742107908        2.59399315665892     
   1.44189335769571        2.88492325749008        2.55493168741364     
   5.68246298202307        6.97481656793443        4.96623072463678     
   5.09363161507994        4.66390000617069        6.20019530874305     
   3.33274699738479        7.34487973359395        6.78314812519014     
   1.18010663696768        7.27767027268001        5.18308620267796     
   1.78142057580260        4.61309595403279        6.53371848864639     
   7.20205500766288        6.33609186189446        7.17173163662194     
   5.05458522134320        2.12822138589313        4.50745646173709     
   5.34253199318493       0.959844974620006        7.28266416741766     
   3.23251583832908        2.56877937202958        7.04590212945486     
   1.82219693840605        2.41406248668654        4.27157442825474     
  0.898783449814169       0.926636559209501        7.22095926731451     
   7.40287912574150        2.77721669164682        6.03438995391548     
   5.10975217460302        6.41853532741424       0.601356852979340     
   5.42621915418251        4.65779305423124        3.18496271216716     
   3.21798616882130        6.41419029589936        3.39175799992276     
   1.87514904326991        6.39086570509501       0.664882090284476     
   1.01092467274729        4.85022890413399        3.26202654475824     
   7.38487814451050        6.67250476307792        2.44900615834237     
   5.57168833092553        3.12417704846315       0.484257861485328     
   4.88404168963988       0.627937649243265        2.24013486927929     
   3.45031739871195        2.91957143977406        2.24219775144246     
  0.858412536350211        3.37540902785131       0.810063130876507     
   1.61302588675404       0.714509583639578        2.16254861733455     
   7.08116299220481        2.36662674016973        2.65995148392786     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.282444281322     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.842422802617010        1.07630525395510       0.364640500532235     
 -0.148964721680519        1.28603836874057      -3.415564786291637E-002
  0.279364642880544        1.83411493049349        1.29063688159026     
 -0.567611354395167       0.404108389690190      -0.259713972830177     
 -0.577722077538469      -0.679336253907661       0.599121047714501     
  0.628494233168236       0.888299915917330      -0.117257047728241     
 -0.773299560255396      -0.178477830314762       -2.77946606643419     
  0.189082133954460        1.39393255972063      -4.910779477028878E-002
 -0.175348560855446        1.20755344908756       -1.43328366434524     
  0.392985886363881      -0.977430985435679       -1.35906322883493     
  0.792012407458666      -3.056310360361315E-002 -0.201516411434965     
 -0.290010891071643      -0.361054078734380      -0.542245150962697     
   1.38723884157885       0.134190902690767       0.338425490661930     
  -2.12694204363639       -1.60480488916556       0.195871685043554     
  0.891786831302339       0.111561665625632      -3.266897049766686E-003
  -1.18365888061288      -0.489192752044226      -0.552333148230681     
 -7.190387837352781E-002  0.105628539697373       0.168434780545099     
 -0.528160092301183       -1.70412296614371       0.786144532177264     
  0.536440346775452       -1.31661632459456       0.989798333939741     
 -0.746053334599058      -0.645628473637254       0.407535295054324     
 -0.648468538377455       0.234121186226664      -5.162578805113643E-002
  0.694985882986856      -0.310792339398542       0.524160616438140     
 -0.350971935143450       0.854947744130653       0.797581696492510     
  0.746874398658847      -0.408537934604453      -0.536563396778181     
 -0.422796480080185       6.254343662525653E-002  0.576344686593777     
 -0.630779729953769      -0.591863069216199        1.04352433390518     
  0.183011406102582       0.983232413729450       0.366249008600841     
 -0.265120702563620       0.398214760512752       0.463137511963232     
 -0.393700262994336      -0.571987642354049        1.09535628120424     
  0.241388971023487       0.551343348409513      -0.504671956122105     
  0.872723228921388       -1.11411131968406      -0.908439722361041     
 -0.148289606998208       0.275044567724943       0.673619428722197     
  0.570189117001339      -0.614911162071536      -0.281683804283385     
 -0.387399585503546       0.445677544445584       0.177280923808000     
 -0.886185036058785       0.133204044608441       0.238623402005717     
  0.939536276670475       -1.30514768559043      -2.691964792824877E-002
  -1.51068836146577       0.741458265372601      -0.731115240733058     
   1.73979461007952      -0.917837482008545      -0.443919731926613     
 -0.254806695208238       0.677211771218495      -6.158844096560236E-002
   1.18504470596220       2.771437207911499E-002 -0.228612142127231     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.5207287724000        37.7881946096711        3.08878832536757     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.61822146504006       0.223277122794251        12.5775176198331     
**************************************************
     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
--------------------------------------------------
  5.129697161838582E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91404478838720      -0.138575297296633      -0.174704447632894     
  3.305670870666786E-002   7.86438847377627       0.421349920435922     
 -2.859465975020123E-002 -3.125428354334699E-002   8.22265536118804     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.24171327921213        4.17343246824545        4.64081854995239     
   7.29145115591309        4.83172602002074        4.96221940923520     
   3.31506567349906       0.409321439011256        4.32776503287107     
   3.43373072174295        4.56441859399659       0.356378962107472     
   7.40072451231388       0.954852991931662        4.47609545846465     
   7.12774352570331        4.67915932425383        1.03843913440977     
   3.42442877935210       0.735161419785547       0.564690882836280     
   7.16313606704160       0.491713611072690       0.460397243083671     
   5.31590197591613        6.60378155472886        6.97832923629934     
   1.39995954259023        6.92869925641011        7.11641635698734     
   5.23031456074252        2.67258317893368        6.67759525243869     
   1.28568580270736        2.79804242880158        7.00242267777182     
   5.14019085078372        6.52723861994608        2.91746193373302     
   1.46446428866861        6.74580189434550        2.82048633369813     
   5.25043087224108        2.62522554013490        2.58007876632851     
   1.43210323577280        2.87113416730858        2.54175677009465     
   5.63340398684309        6.98024157141459        4.96381155793437     
   5.09806385279984        4.67061679931697        6.22544122132192     
   3.32249913966646        7.36002159107018        6.79429238574463     
   1.19799411889820        7.30051141500191        5.19625694555875     
   1.77004785815373        4.58452496195915        6.49042204654342     
   7.20620161793074        6.35409543134110        7.18515800152510     
   5.04830568260608        2.08078793451213        4.53176056054716     
   5.35542295681092       0.987763282189366        7.30692441971057     
   3.21698543165148        2.54052579041521        7.06595159507428     
   1.78966334063331        2.37630104368191        4.26278378904996     
  0.933330746218032       0.926753759038558        7.23874182972038     
   7.43240913798883        2.76766607406728        6.02540272183205     
   5.08838098977692        6.42514443554871       0.616167415771145     
   5.40799476010377        4.65813543994575        3.14699447792267     
   3.21639639416237        6.44129105766912        3.40169456947375     
   1.89469956137426        6.37917050048807       0.688387479086647     
   1.05254446961641        4.85163197083783        3.22733892730717     
   7.34282914007908        6.69576094721160        2.42434430008986     
   5.58533309835354        3.12546129695801       0.488525236936672     
   4.89304043280136       0.616646024123224        2.22032243145365     
   3.42550169531231        2.93455354820907        2.23520211965801     
  0.836533630102194        3.38130865078962       0.810967604848239     
   1.63254295875450       0.733580998817960        2.21439645486767     
   7.14900875118838        2.39326050765948        2.68802009483452     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.293411568098     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.508605778715532       0.860459179448919       0.265560720181034     
  7.738134056471480E-003  0.954657926518713       2.948979476420670E-002
  0.376233638902246        1.81426691781375       0.972460615935633     
 -0.615620282130899       0.382679515362089      -0.326781979133450     
 -0.521491794019417      -0.627855493159437       0.559604291946489     
  0.534327506805521       0.940042652919845      -0.157095762595460     
  -1.23682733646231      -0.380400480290364       -2.66648385478791     
  0.391635420359661        1.55120671708003      -0.178558033740810     
 -0.533546475487249        1.29435404454537       -1.81325445512243     
  0.511498720831145      -0.823090154735938      -0.749475456082633     
  0.667616589324765       0.687364848301236      -0.220217629688091     
 -9.408775266816630E-002 -0.405613541495346      -0.613702761572107     
   1.03677608776075       0.357451939777963       0.297199612618412     
  -1.84099806310222       -1.50137909661359       0.115598580287494     
  0.923420989965218      -4.665066672710259E-002  9.437482935592591E-002
  -1.21009476148077      -0.573658766511573      -0.180980801782604     
  0.324324218672505      -8.768583045639969E-002  0.278382045084942     
 -0.499401616104256       -1.82863319181237       0.552792230753175     
  0.652095689285502       -1.44015579053491        1.19543365326075     
  -1.08952335714778      -0.917891908109462       0.379387691944375     
 -0.625172841933797       0.486634266738420       4.048830098021024E-002
  0.839196651592746      -0.314705918010498       0.407680109401807     
 -0.146805293272528        1.27335759418421       0.641845443428977     
  0.708391552273872       -1.09450000224874      -0.608890521362366     
 -0.251799177307613       0.302493630111111       0.517543475368449     
 -0.350334590744940      -1.038689315092184E-002   1.03599459999922     
 -6.901789901027064E-002  0.743477969599212       0.428867618127694     
 -0.506030528601236       0.588540194852428       0.362886274759348     
 -0.258037434325450      -0.591351827815910        1.09789030296053     
  0.359416005628635       0.752627717860232      -0.207459431856719     
   1.10001085954791       -1.32957275005291      -0.944685055861173     
 -0.343268518523566       0.363843680064785       0.366303051022884     
  0.214637182809175      -0.426217637338984      -2.585787469712100E-002
 -0.127095143752981       0.136868344546445       0.574091967190277     
 -0.880596325248528       0.110189679452322       0.271797860698553     
   1.14586890607196       -1.26987958274394       0.172012468073873     
 -0.851617643708279       0.576354996719660      -0.581182329464733     
   1.83011741760714       -1.03656644812890      -0.587313033527678     
 -0.385699760574197       0.368984543783414      -0.468491818813938     
  0.334894620073107       0.148684614981514      -0.337401841168805     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.8049164897412        41.4368608952716        4.09045347477903     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.45788899486135       -1.40345961541905        13.4301733801361     
**************************************************
     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
--------------------------------------------------
  5.114036204694375E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92766653415395      -0.128840278673528      -0.173281464149264     
  3.304024410508329E-002   7.86873116230374       0.431614304004783     
 -2.856232869439324E-002 -3.121894533706110E-002   8.21335827104737     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.24635765036408        4.17420529915913        4.63553369669896     
   7.28115673216455        4.84685559233445        4.95177317696033     
   3.30583851504755       0.421435901572493        4.33864389742549     
   3.43990773298152        4.56951510664849       0.366346803643172     
   7.40776818202474       0.960297990289555        4.47998350018380     
   7.14439367464292        4.69190147753570        1.03674995207772     
   3.44266683303465       0.755898338289645       0.551316506733578     
   7.16937768435719       0.513177413142361       0.468360429560813     
   5.32413168533208        6.60813523754790        6.99575477596061     
   1.40628887484691        6.91870002297612        7.09136268312878     
   5.23519148313928        2.65051074691576        6.66472091666794     
   1.27599872060385        2.78994125974409        7.00097574056475     
   5.15517546153769        6.53689424409550        2.92628507867361     
   1.45308801804700        6.75206603203072        2.81253250117634     
   5.26496241354243        2.63568878661378        2.56485850576541     
   1.41591455591910        2.85642372078654        2.52706613604664     
   5.59450175194806        6.99129685998317        4.96998585248976     
   5.09836180860334        4.65898650590660        6.25994847162185     
   3.32015502209669        7.35584259778118        6.81897120324263     
   1.19699785695949        7.31125285182579        5.21072991663449     
   1.75165856709002        4.57094619257427        6.44849739775344     
   7.22024412462632        6.37404112035417        7.19903615670791     
   5.04317972170168        2.05609663301896        4.56675748279095     
   5.37848533112788        1.00008223089005        7.32062284879603     
   3.20158691134517        2.51943293925439        7.09081946546704     
   1.75405004960548        2.33594625986148        4.27080709072786     
  0.967116817311568       0.934772569597776        7.26021543863328     
   7.45056515301080        2.76693480017139        6.01827282726027     
   5.05673819622279        6.42595878349387       0.647840147190618     
   5.39922210237483        4.66062462204454        3.10464282534539     
   3.23051530580864        6.45143654919607        3.39687277173625     
   1.91172662377662        6.37695675148521       0.711954940052442     
   1.10014795469706        4.85157922305658        3.18881743235687     
   7.30316059708794        6.72459204598812        2.40451889568508     
   5.58813079491383        3.13055514448735       0.496851443686464     
   4.92195519274055       0.597321498696339        2.20271311449415     
   3.39222420512292        2.95935692580344        2.21424922200114     
  0.837961669338637        3.37019337086837       0.796102738402702     
   1.64804373343347       0.760164878161548        2.26026947557265     
   7.21657842489948        2.42566602184672        2.70949216511814     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.518101191148     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.208550260414227       0.704356991150916       0.164817444030152     
  0.150728531806298       0.634738789952878       0.160537833450073     
  0.384757773667840        1.50713200140183       0.686637664506279     
 -0.681506925949453       0.427829023092267      -0.344384434060894     
 -0.452705095836477      -0.531939707474153       0.521612279787209     
  0.524723608372476       0.843051559950401      -0.263212793862913     
  -1.58676401756829      -0.634803143982626       -2.36615865393289     
  0.615523960341303        1.65904553021518      -0.306396094114418     
 -0.735091535460288        1.23181599160431       -1.72547007032271     
  0.501267840764969      -0.693000121373698       2.391472637229693E-002
  0.529551683554425        1.23801875637067      -0.214170532003490     
  8.049116829598153E-002 -0.313992044546293      -0.693450248782758     
  0.720419608486797       0.429479250451936       0.108131122840625     
  -1.19228483312418       -1.23990293133936       4.678651701751192E-002
  0.685982307014761      -0.138675164359322       0.161666308752004     
  -1.07638666111114      -0.693898472974987       0.269932002255489     
  0.610351331454878      -0.279736606402348       0.401610178206519     
 -0.416322544820360       -1.71295313218788       0.285296313565636     
  0.695321707569720       -1.35422018535022        1.00082899824749     
  -1.16938004530746       -1.04916969134638       0.194516024506504     
 -0.572134745803682       0.587001847309488       7.744051362329822E-002
  0.800510058610326      -0.325004704792873       0.310490646053988     
 -2.535936750140642E-002   1.50582849859063       0.407595849311200     
  0.590320151540178       -1.53112744453439      -0.683221297448270     
  1.514312886987242E-002  0.480912801847784       0.341451435199251     
 -8.807545502975797E-002  0.558017348213497       0.820162531372858     
 -0.263628318829732       0.360805603745388       0.382719193961783     
 -0.710964330846280       0.695589532879558       0.288337394544575     
  2.010694768360235E-002 -0.542115180808891       0.724458656654449     
  0.490379038613591       0.763387398704168       9.472500092047227E-002
  0.994055242875478       -1.18972521864762      -0.784338535491644     
 -0.577696520581459       0.444541954273987       0.114262639862439     
 -0.163339780210358      -0.314122935184583       0.159206674751134     
  9.984354314930471E-002 -0.232958403444474       0.937383464905176     
 -0.743702897551270       4.789959225174983E-002  0.296973791741284     
   1.14637937236465      -0.868006419878375       0.363278414838056     
 -0.242433018078620       0.301688199175489      -0.270053462325577     
   1.58520683461154      -0.899228890779187      -0.495428210160161     
 -0.487361644223785      -0.107580780457344      -0.790236662952182     
 -0.232747514150546       0.224149819685591      -0.432533973664258     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.75412574479599        39.6155117645430       0.447173678897964     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.50183764939627       -4.14840424682407        14.1939121273561     
**************************************************
     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
--------------------------------------------------
  5.114036204694375E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94083508629636      -0.117283843080087      -0.171209063483245     
  3.303493519830777E-002   7.87538169572279       0.441581909476438     
 -2.853214334672998E-002 -3.118595241379476E-002   8.20467819886043     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.25031787018135        4.17815277254483        4.62940498122203     
   7.27112797109023        4.86571774748580        4.94444539616477     
   3.29704192744759       0.435298881083269        4.34959389140047     
   3.44586467886631        4.57800571223164       0.376108358413930     
   7.41470971372565       0.966380183775448        4.48612151856284     
   7.16057306578933        4.70854492850082        1.03594005992153     
   3.45840241417855       0.777916309209483       0.533221237674243     
   7.17633070188309       0.538561480583043       0.476413004448874     
   5.32699683768912        6.62097045437271        7.00470730837088     
   1.41609908189857        6.90706199046687        7.06722104131721     
   5.24223821679266        2.63718395752439        6.65272201685057     
   1.26510173453390        2.78081856962564        6.99499330706135     
   5.17308354904353        6.55056612811265        2.93544780586569     
   1.43641599214665        6.75622638154628        2.80677098063650     
   5.28228243371835        2.64620397821761        2.55107789805227     
   1.39510131753554        2.84068048224084        2.51409977373644     
   5.56964891971156        7.00428499009931        4.99059134282649     
   5.09050144048626        4.62682961957541        6.29634857810306     
   3.32978027631138        7.33925809425968        6.86596568157104     
   1.17821756074823        7.30833727627916        5.22654875636646     
   1.71996771300383        4.57267723937026        6.41023071577515     
   7.24638212222519        6.39307149235279        7.21482043971132     
   5.03966577001876        2.05641899423495        4.61075875123516     
   5.40901757481165       0.989541290290873        7.32487306382078     
   3.18686106666098        2.50798183247036        7.12297506048924     
   1.71591691451334        2.30316252326752        4.29663200573625     
   1.00052275839337       0.949432138273079        7.28452865345926     
   7.45295177731260        2.78275331118716        6.01369965817306     
   5.02173904642634        6.42138304294482       0.692006812073327     
   5.40153509022224        4.66763044766291        3.06280060775031     
   3.25519250088986        6.45205373371349        3.38320472716195     
   1.92315121331325        6.38236034676928       0.736241830790303     
   1.14501001259160        4.85418952708945        3.15564028616755     
   7.27211469911632        6.74935317329197        2.39584870970734     
   5.57727752324460        3.13831889368809       0.508748074059502     
   4.96355606373742       0.579557881265353        2.18678384031855     
   3.35436830771335        2.99136441069055        2.18871056385011     
  0.860729175065778        3.35063537199714       0.768159651827462     
   1.65192256169983       0.783350682976825        2.29363046835675     
   7.27952811836534        2.46644618097710        2.72510773762267     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.868100568478     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.210024255041895E-002  0.643544212408019       0.107102753335648     
  0.289619698962494       0.396847289903525       0.309223705108665     
  0.365916202612534        1.03165108898680       0.514575129070342     
 -0.767130730066535       0.524989117242596      -0.357446020781997     
 -0.425662485492128      -0.381339975501158       0.506048631481975     
  0.531423398828386       0.680290247009099      -0.404574417306851     
  -1.75483187040723      -0.933593442046223       -1.93369906708917     
  0.816902824319078        1.63312260647743      -0.367471137374562     
 -0.749630562034602        1.06679874184974       -1.31086097156974     
  0.375736156800154      -0.663807753219870       0.870246849875639     
  0.434571307947133        1.37256282757699      -6.809414053005861E-002
  0.229053211669708      -1.185129764198055E-002 -0.822070636326477     
  0.455986058113071       0.396134720330486      -0.166500530982350     
 -0.486536365577651       -1.01968275815980      -2.492527017871524E-002
  0.362326809233918      -0.140529395687786       0.203328288278652     
 -0.801113192031696      -0.731410546359161       0.632693619753935     
  0.750746789829128      -0.410061456339151       0.471988696588410     
 -0.302959524877639       -1.34005542753327       4.167901833931458E-002
  0.637420506893923       -1.10922822578481       0.418963719705745     
 -0.987439560091432      -0.995980903817855      -0.115136493896837     
 -0.448576421503601       0.534422377230207       6.881395750818500E-002
  0.559555481232931      -0.340681625645382       0.233251743969769     
 -3.491304943438166E-002   1.49441433409477       0.164290617481842     
  0.410746735444999       -1.47136365112628      -0.837098125899707     
  0.270675010382659       0.617155214704919       5.582078573708700E-002
  0.153228466053274       0.946386781212730       0.460714045678572     
 -0.440895702916480      -0.102366444009866       0.251756816971933     
 -0.784446096952002       0.604870930932488       0.269371454349370     
  0.388792733837731      -0.459930221605529       0.175990900663022     
  0.588465298301455       0.631116080963080       0.394895687543998     
  0.696561753481123      -0.842826716289443      -0.472933853563009     
 -0.814275672054457       0.506380162653747      -6.078745160555638E-002
 -0.471840704401181      -0.392352934791944       0.235473669258021     
  0.314745324216525      -0.517267130574422        1.16853419004452     
 -0.488092758031740      -5.295172862190901E-002  0.246266612366867     
  0.995608421274350      -0.323128389007478       0.527605294161498     
  2.393167480311949E-002 -3.239258400864237E-002  0.148590508603549     
   1.12985313772652      -0.629714494543329      -0.101416869203054     
 -0.527510584870642      -0.394699460177198      -0.951385391276670     
 -0.447954270568605       0.219112952070497      -0.511583185080149     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.16506751828953        34.0468024477904       -5.74406191607914     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.08793282868032       -7.32256123848291        14.8178659371238     
**************************************************
     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
--------------------------------------------------
  5.114036204694375E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85879967656447      -0.330919522840047       9.959987760137909E-002
  3.465001702477497E-002   8.17222028588413       0.351336420147566     
 -2.783924292034689E-002 -3.042860448202593E-002   8.00542835788862     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.55018204188487        4.10107015019461        4.45445103878070     
   6.57229891837924        4.48930458574053        4.77057160737133     
   2.32142050444753       0.415511500947800        4.30109572938825     
   2.29789417374856        4.32447917180660       0.231196229459355     
   6.29235463336170       0.213189460788187        4.45855433947025     
   6.25288245733703        4.52173358450756       0.811240295754819     
   2.55303117045690       0.288605898728681       0.306032140159409     
   6.31570723987765       0.561330628666403       0.738407382994123     
   4.42790515922621        6.41186441284837        6.69523619733993     
  0.526950141859619        6.68632278913012        6.69740581118420     
   4.50429455712708        2.13653383345867        6.46445095385565     
  0.246871692161090        2.47206002079618        6.51594526914140     
   4.31171042427797        6.55787890695110        2.63840414660293     
  0.574677284101663        6.69105432683684        2.54312790579699     
   4.56255102972133        2.50558825888856        2.42971857892905     
  0.475186917577885        2.63654893393440        2.50298929935186     
   4.91281720416107        6.55420943750907        4.87318072266985     
   4.05419397783958        4.58036671584087        6.21245774397588     
   2.34786622115846        7.41629628479394        6.55265287179974     
  6.092539718281579E-002   6.72154772978215        4.55580750203069     
  0.688531437850594        4.28540120750353        6.32080979405134     
   6.40173824896734        5.92029324700046        7.00619860070881     
   3.86475614297914        2.28956624741646        4.51726743725693     
   4.84295262367732       8.180029870430718E-002   6.72206152783575     
   2.58925768740337        2.13436103727274        6.96401202828377     
  0.613189110549147        2.11150145652027        4.39385678709801     
   7.83619385383990       0.230050140833207        6.74089510493787     
   6.15215501961493        2.46952767565376        5.96417047702013     
   3.93395772576930        6.04226722843571       0.501635109551781     
   4.76361515876556        4.40786345733296        2.87969935418482     
   2.44495611269880        6.44474311180068        3.00980560866082     
  0.789419671815310        6.28434481385852       0.595841083852511     
  0.511559744406768        4.62129881259942        2.62726824238055     
   6.28394118999325        6.59067325009457        2.11321043241170     
   4.80056572536588        2.57108599229212       0.304301934631408     
   4.10831475740276       0.365490439705619        2.28012496243903     
   2.45977311457281        2.72637381612379        2.32529112322533     
   7.81593080273338        2.60530014895176       0.594031404813604     
  0.498505727847666       0.551223169359247        2.01894545400517     
   6.31976013904601        2.17906402762460        3.00717632387453     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.996518618675     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.185900300042931        1.17631823142759      -0.402269880395423     
  -1.44762173584855      -2.912417530466545E-002 -0.259252142148258     
  8.968200938713143E-002  0.365244850633474       -1.05984606326246     
  0.431812606251149      -0.401684908842285       0.740807960971015     
  0.644434555369380       0.235279582162735        1.25890878730504     
  0.597049241101921       0.400648012871803      -0.246319757161886     
 -0.658685296026987       0.141259060381987       5.605554326727512E-002
  0.699394133144116      -0.497164863405985       -1.36028721606897     
  0.435947295344065      -0.417707221897898      -0.169325089368583     
  -1.52217576693125       0.240864399500245      -9.881553166219421E-003
  -2.94731293306279       0.956142042515437      -4.180324289389655E-002
  0.296593555826775      -0.984657013290471      -0.325215927763007     
  0.776940575379044       -1.29665077084666       0.182621847714768     
  -1.01741566654206      -0.892996306991592      -3.283267351263472E-002
  -2.51775744875188      -0.229645178301531       0.942403970641024     
 -0.239347229915327      -0.246849857201801      -0.737755268753015     
 -0.377648436732118       0.849745800247362       -1.32400223228797     
 -0.721218879717390       0.111658195639505       0.629266485731772     
  7.114472292295589E-002  -1.69641671998266      -0.194639028974862     
  0.813243551429399        1.15446984184246       0.684968617169033     
  0.549077909419359       0.624805986388860      -0.674761442608997     
  0.658110010195327      -0.510680070970529      -0.352324968648755     
  0.573087791271850       -1.69068346626976       0.577733475383013     
 -0.264549877618077       0.283461917059447       9.345257394500234E-002
 -0.766888581002655      -4.331468248460354E-002 -0.293790766870892     
  0.752905814105007       0.268001506360264       0.427003691023571     
 -0.230895521156766        1.12918405711091       0.248664009496162     
   2.39612493865744       4.353189747832289E-003 -0.364031403526031     
  3.193121750684098E-002  0.429361211209444       0.604058571090506     
 -0.230309179669740       0.983146982280212      -0.181397461129907     
   1.40646997073390       0.332591005913257       0.508525060464912     
  0.479534412244591       0.466306639610038      -0.658750561068695     
 -0.900562380258156      -0.155585467222275       0.808885794885279     
 -0.776671873834014       0.272442716277732       0.968044907996046     
  0.395596872729098      -8.028419514969956E-002   1.58821381987270     
  0.677522013220902      -0.321783113927931      -0.233717145174571     
  0.206507912074739       2.413483377408410E-002 -0.850818478299398     
  0.519223047340866      -0.508347443625741       0.125049349724580     
  0.606810717602833      -8.983694570893550E-002  0.319934440658659     
  0.702853447291746      -0.365351446561708      -0.988714100637411     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.558753292620130       -23.1680194510785       -19.5016107558897     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.3905593778697       -26.0985988240773        4.79286095099767     
**************************************************
     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
--------------------------------------------------
  5.114036204694375E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86657246850234      -0.331016277839275       8.708771984479161E-002
  3.471231119375316E-002   8.17793963041951       0.340589590319645     
 -2.785439524651895E-002 -3.044516614430050E-002   8.00978554754042     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.55446827520401        4.09768178362435        4.42824718206955     
   6.58687673904511        4.48521553161814        4.75012056883920     
   2.32053189344960       0.426797846188143        4.30083946959958     
   2.32210832697076        4.32758486633751       0.224862867981288     
   6.30586398806043       0.217222904166202        4.45016402453979     
   6.24300250372210        4.50892811115207       0.805802302334586     
   2.53869472716095       0.289728786762803       0.299521144407793     
   6.30754307254768       0.564353474267579       0.727590539225151     
   4.44120771432731        6.40882329338375        6.68245878009807     
  0.524861816196441        6.66969082559344        6.69238703806695     
   4.50919014176027        2.16140897484275        6.46957511148141     
  0.245620857982684        2.45023486640318        6.51620845727415     
   4.31326216877828        6.55723278231606        2.62947226769316     
  0.557851869724625        6.71061278309899        2.54847969212109     
   4.57468023973036        2.51686178530401        2.44079440209530     
  0.479353930763205        2.66205241085303        2.48314784767765     
   4.90085690926160        6.55926939047531        4.82904118493890     
   4.06503514328745        4.60999863632143        6.20610712651383     
   2.38733459835859        7.46414016248960        6.60155573020470     
  5.277701216790563E-002   6.71691166478902        4.53171808675971     
  0.664489757934765        4.30645391902136        6.31065933108306     
   6.41158007790052        5.91143331018400        7.02735929175989     
   3.83211939158654        2.29217951509485        4.51658874849996     
   4.81720861218333       0.105075119484078        6.74166939638976     
   2.61696087966998        2.12786450004724        6.94408801844415     
  0.563469802367915        2.10168102728823        4.41469978236942     
   7.84554954173853       0.211102100800032        6.72544713023974     
   6.11492871882977        2.48066133733296        5.97968274822728     
   3.98919135164828        6.03087611543632       0.434254882433760     
   4.75024677593536        4.39601838920799        2.91492480288527     
   2.44404629802354        6.47511032232042        3.01332503454477     
  0.762630036122194        6.21944928990033       0.575721553297283     
  0.469600629266658        4.61577150255223        2.64195168951941     
   6.26852758127501        6.59315903882233        2.05591376785655     
   4.78239026071419        2.56395119015599       0.295730034992029     
   4.14276557536210       0.351537816625796        2.24561650543777     
   2.46070471166177        2.75060815627899        2.34182460156920     
   7.83742603405347        2.63386451186275       0.558981910326018     
  0.467687504249040       0.510712567568708        2.04349882608839     
   6.34814638081269        2.15318618222194        2.96096752177138     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.559259125534     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.352287266896780        1.48243105464815      -0.114372755277021     
  -1.41375623135053      -6.882876557754226E-002 -0.109040871085986     
  4.630495167211478E-002  0.192364910165184      -0.754647937617573     
  0.228382178096658      -0.441362630767554       0.467994571953126     
  0.535303644197804       0.134436996982242        1.19757444881927     
  0.784499853374828       0.523365654449089      -0.354085704597087     
 -0.414018575208933       0.316856713549073       0.222910203233077     
  0.626564463109026      -0.559051079579888       -1.31676832164358     
  0.676362085116527       9.262471058577293E-002 -0.568163978735329     
  -1.27019017370511       0.216391326081106       0.137705188897435     
  -3.92225077394724       0.420945983513465       7.020434124161287E-002
  0.357504318475686      -0.322926753278543      -0.436161716639393     
  0.874886799035009       -1.10666770256668       0.229754762775053     
 -0.961725177388193       -1.27084923005701      -0.337807084473133     
  -2.50285772611996      -0.526271532180590       0.789188387244308     
 -0.371508754889740      -0.553370342224217      -0.427770955568419     
 -0.226504963670278       0.953722678315813      -0.955559835563442     
 -0.810135340517964      -0.275156447200197       0.473417161456283     
 -0.366529575811308       -2.01168001852263      -0.868201662555783     
  0.751707006568021        1.24610246922166       0.925460076045331     
  0.694328324028244       0.220731706922126      -0.689521622072954     
  0.371330965250012      -0.288112405749445      -0.772689348035169     
  0.876686876448823       -1.81751512022551       0.493876389301576     
  1.364497176181197E-002  0.118368343030627      -4.669610768897600E-002
  -1.12667987307467       0.127232126261673      -0.118151755642606     
  0.957940123541547       0.219123315456564       0.498442217772578     
 -0.250945385680898        1.14172812365725       0.299078840527097     
   3.49336885546503       0.173492762027868      -0.803102639198303     
 -0.373286727146408       0.219513342074533        1.38269973259274     
 -0.156597702901847        1.11440822178572      -0.370177539461953     
   1.33157400236055       0.209398000803226       0.330809881083947     
  0.643445241342850       0.677505178959923      -0.465132946908504     
 -0.737244799013907       0.228752249012030       0.828244198538985     
 -0.754207570972567       0.167201464043349        1.16204976609198     
  0.481868087186149       0.108760229220350        1.87987838505325     
  0.496331474968293      -0.146610009563373      -0.120297978132405     
  0.112303512984597      -9.742573262033172E-002 -0.976864851105291     
  0.521329981339090      -0.820882403586666      -4.615481295293845E-002
  0.753364882087807       0.198050826156411       0.174876285453949     
  0.390448685821559      -0.192608897007987      -0.892010014143354     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.32454902537782       -22.3691901373637       -17.4449162202469     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.4594509662613       -23.6494363906306        4.36842770982982     
**************************************************
     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
--------------------------------------------------
  5.114036204694375E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87383431586904      -0.329970874725176       7.508376942774819E-002
  3.477879758288808E-002   8.18286920537911       0.327629922240512     
 -2.787048068494685E-002 -3.046274770871983E-002   8.01441106213639     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.55731440693574        4.09621701704643        4.40024313544205     
   6.60013995860561        4.48089598964101        4.73000688763751     
   2.31939196005388       0.437741311773152        4.29889201749601     
   2.34708270857475        4.33038576195119       0.218422214811025     
   6.32035173804661       0.221719332995992        4.44402237523219     
   6.23572732142422        4.49898063706271       0.799263653939743     
   2.52305585536125       0.291291260318199       0.294237905285595     
   6.30071596221522       0.566222151787422       0.715932638879405     
   4.45563998181161        6.40588791805873        6.66701059466034     
  0.517846418738677        6.65545721264654        6.68576605196326     
   4.50175338631041        2.18796031998896        6.47595532116524     
  0.243723776001667        2.42803577689182        6.51361061528002     
   4.31870090299712        6.55030979255343        2.62069846450012     
  0.537015116960186        6.72339883646755        2.54818864282073     
   4.57552749986046        2.52642897387419        2.45153307829596     
  0.480705602190972        2.68568273552543        2.46074538293061     
   4.88654375368778        6.57766178790385        4.77203170212651     
   4.07134277588678        4.63114568762102        6.20711052732956     
   2.41531600505743        7.48903957794816        6.63687775181916     
  6.103517982985993E-002   6.73014548688534        4.51449888596933     
  0.644215512346151        4.33723332667424        6.29071046960371     
   6.43433850652281        5.89716670346821        7.03736574628466     
   3.81426900877799        2.27032031096203        4.53147978793726     
   4.78661376626092       0.133604044858788        6.75865922663663     
   2.62899077498312        2.12193974134455        6.91955140017614     
  0.529402885306070        2.09637606653694        4.44240780413505     
   7.85004560006513       0.206622211974715        6.71520030814445     
   6.11308963104713        2.49529873246997        5.98321565307844     
   4.04144466450088        6.01998343401072       0.384710498232413     
   4.73682395772945        4.39797911782411        2.93907166819395     
   2.45272867133474        6.50993820809816        3.02500520733269     
  0.745248285403134        6.16681064433883       0.550059543257465     
  0.414196581858870        4.61447523183500        2.67066949588110     
   6.24412829598744        6.59823653527650        2.01056950538689     
   4.76726156982618        2.56122027960854       0.312421843923440     
   4.18820123325178       0.344623681018100        2.20997639464327     
   2.46128738960063        2.77268061747997        2.34446049436060     
   7.86630569668246        2.65370202813454       0.521099244174246     
  0.449901537777774       0.468890712198433        2.07074725765387     
   6.38200349281552        2.11959368621526        2.90540039727784     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.466742538752     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.456813331409651        1.66255721945729       0.216512034462346     
  -1.25383994581037      -3.263249423982242E-002  4.682633810695630E-002
 -1.789609326685460E-002 -8.567545206153505E-002 -0.479283796860611     
  1.135214624055536E-002 -0.437853294582388       0.140628201775557     
  0.441020108937955       0.124460079654378        1.08482795445051     
  0.972262675363359       0.579422079323190      -0.431864751537455     
 -0.162401320454441       0.442107713448202       0.415178739678540     
  0.532988030638808      -0.591036950689540       -1.24260701078161     
  0.767689732005915       0.598937405093827      -0.923925222044062     
  -1.05286110904080       0.162021047132681       0.226325325572702     
  -3.63467997527337       0.163996883849106       8.888368601872627E-002
  0.449603122165241       0.392060419015963      -0.546954241869311     
  0.930383118555645      -0.783243498348444       0.289146091207844     
 -0.794272086573024       -1.54160367750814      -0.435161695574065     
  -2.20776945699252      -0.832441107663335       0.669448188551553     
 -0.464958853008010      -0.887802427849509      -0.145140426630213     
 -0.113003708573559       0.896986999240628      -0.426892981814089     
 -0.851059431636865      -0.644280821944187       0.236872847157058     
 -0.743137930321623       -2.21625693949162       -1.39845419175735     
  0.566106722233028        1.19882243053500        1.16892816066324     
  0.877724821337599      -0.174654737912821      -0.680340040389642     
  0.141624710253007      -4.895047295230136E-002  -1.11146111186337     
   1.03120710300426       -1.59257499652977       0.270269911642509     
  0.271065987338729      -2.198036740408033E-002 -0.124014500346782     
  -1.29832606905931       0.297604291555183       8.053568412929940E-002
   1.13377976673548       0.181565493344133       0.383948649978181     
 -0.242615198110365       0.938788210384429       0.352281988900329     
   3.22027168961636       0.121863448352974      -0.800048383167626     
 -0.695614075911105       4.954425283660409E-002   1.92908084572577     
 -0.123060768359313        1.03530610472893      -0.478104487486389     
   1.12171024004977       5.111561261306290E-002  0.131365520494170     
  0.748399664846839       0.806132941176016      -0.264802653282358     
 -0.535065872251727       0.686139237755696       0.740039736657658     
 -0.590114885662462       4.251776900899196E-002   1.24138652339469     
  0.439597585055535       0.227717716433410        1.66893921820503     
  0.227277426397302      -4.724372967725127E-002 -5.093039346196765E-002
  2.432044620200126E-002 -0.164991245807808      -0.979309317666152     
  0.502171312824675       -1.00103215861647      -7.879669198569440E-002
  0.840280566200843       0.408169551647957       2.531315831040718E-002
 -1.962925185707179E-002  3.291618448159515E-002 -0.794990908186500     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.67229415210004       -22.1970178181761       -16.7153869327945     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.1280895211222       -19.8632558798024        3.71757128410576     
**************************************************
     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
--------------------------------------------------
  5.351465360427049E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88065813318054      -0.327156855469834       6.247436660525957E-002
  3.485041525338530E-002   8.18791995513293       0.313341258339448     
 -2.788764548860180E-002 -3.048150903145220E-002   8.01934695806054     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.55792512071065        4.09710828061372        4.37223112767387     
   6.61204957426484        4.47684550067260        4.70905388865376     
   2.31831897311442       0.448867792740982        4.29468279099149     
   2.37205992687734        4.33410821984386       0.211505937402235     
   6.33463031435401       0.227310512076771        4.43910686570725     
   6.23044217261969        4.49116027780238       0.791504393168474     
   2.50583860970085       0.293791614060990       0.288517341860586     
   6.29386695522972       0.568259974098937       0.702497947798917     
   4.47213670729882        6.40559461153858        6.64433846284550     
  0.505175912334726        6.64342112980498        6.67924017056542     
   4.48207936902867        2.21705631067716        6.48198464378374     
  0.242516578481177        2.40926791924524        6.50716829261412     
   4.32878124688343        6.54062453183229        2.61245194018972     
  0.511988211680673        6.72770346993000        2.54412062908981     
   4.56757863541474        2.53656256189887        2.46477851145793     
  0.478172267389764        2.70617175764824        2.43675958899361     
   4.87165222081105        6.60777233937698        4.70845471295895     
   4.06961619951573        4.64409452648678        6.20878401623759     
   2.42892458869467        7.48286924565011        6.65227542914279     
  7.557117465695863E-002   6.76212342246708        4.51114090701352     
  0.635730569795250        4.36729477715992        6.26165304186085     
   6.46017985453040        5.88576082878013        7.02956798028686     
   3.81142559076557        2.22669834839964        4.55452641696547     
   4.76322651753955       0.162218086339089        6.77277502157337     
   2.62335606896710        2.11941479064960        6.89126986564319     
  0.511412731754599        2.09485427908479        4.47713398128253     
   7.85376693566890       0.212330103260691        6.70837023675740     
   6.14955846897782        2.50811401982148        5.97546436329702     
   4.08818934516627        6.01307865774245       0.361884532681801     
   4.72227990131172        4.40921296022379        2.95086883928994     
   2.46771447086634        6.55022072336427        3.03531412736623     
  0.741135643045490        6.12739909836089       0.526490716636501     
  0.353710516273458        4.61968960163456        2.71393144885678     
   6.21816438306514        6.60661639861307        1.97840617750778     
   4.75611255330951        2.56421294266320       0.345722000829910     
   4.23679788675994       0.346461122847544        2.17472633444010     
   2.45895602987599        2.78764799388127        2.33312609856958     
  2.317609718280569E-002   2.98608103338562       0.418283532712352     
  0.444329652476671       0.430923472745971        2.10037301001205     
   6.41419870478383        2.08521167215962        2.83773502032011     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.763890853646     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.494179627339097        1.67992263923984       0.539764383028265     
  -1.06810285282575       3.873435059455299E-002  0.251974062889655     
 -0.132271082799573      -0.462080170028812      -0.265171263634219     
 -0.158392905698951      -0.378980733520838      -0.164801434373034     
  0.372416175683973       0.219252445057911       0.961271102892494     
   1.12433137649249       0.627222590267145      -0.519007574875718     
  6.058441067878752E-002  0.444057480815321       0.512373592641414     
  0.465854740178207      -0.596262030674044       -1.17693296379693     
  0.638579700573666       0.973022705022988      -0.867122334778293     
 -0.791825847325842       0.143949607168461       0.238587826206420     
  -2.17153654600558       0.142938837283409      -8.466785502068216E-002
  0.564057996574460       0.961189659331984      -0.588211263531986     
  0.876938176682340      -0.372231515984123       0.263523532089581     
 -0.555444090958831       -1.65248598401376      -0.324919232626109     
  -1.79203697728712       -1.16592836088295       0.507034697777832     
 -0.495634378567217       -1.18353540447608       4.956135596187195E-002
 -3.559300075183756E-002  0.723863226013529       0.141381614708988     
 -0.830839504010922      -0.868996618242327       1.195121309969773E-002
 -0.960285855353555       -2.22872375132728       -1.62568724090826     
  0.353752282183464        1.01877769269253        1.25444475832039     
   1.05612890832046      -0.408272232248771      -0.645783483826665     
 -6.299954600916863E-002  9.792028485275515E-002  -1.26674959707188     
   1.06793530746377       -1.03369610730882      -4.977991893755146E-002
  0.398159902795606      -0.226549836281475      -0.186808929010376     
  -1.22349671762791       0.414194106189623       0.287986092477194     
   1.26404670044710       0.164253280249974       3.799778433572727E-002
 -0.202528939756282       0.601728466503778       0.411301662379641     
   1.61040281860982      -8.489157643869996E-002 -0.410237338594315     
 -0.847645578459394      -3.296939047468839E-002   1.95242258326058     
 -0.105845356811018       0.836199271798225      -0.505873475926689     
  0.825586245284924      -0.161268113342001      -5.244980933881570E-002
  0.741467629704363       0.875916318984903      -4.883894521003432E-002
 -0.306236603931387       0.976371212555854       0.539130624708175     
 -0.287997615463618      -0.138514291171985        1.24825869053808     
  0.303571864163953       0.334074046316679        1.11127852898016     
 -9.763887574104942E-002 -1.319918751849146E-002  6.009176114373420E-003
 -5.915712832716452E-002 -0.164555715802463      -0.841119501874448     
  0.443099413834264      -0.978565200403382       5.774150176428795E-002
  0.857085499999438       0.588555014821089      -0.156667763929310     
 -0.354188568985157       0.284811962620396      -0.602725353333016     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.03205094108477       -23.8732258477695       -20.9248897582412     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.6056718711126       -15.1086981361929        3.83734507138070     
**************************************************
     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
--------------------------------------------------
  5.351465360427049E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88914593724758      -0.322218958312737       4.942249468371043E-002
  3.493419101761803E-002   8.19429911524985       0.297224145130051     
 -2.789477480671847E-002 -3.048930145602426E-002   8.02139705854086     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.55728901963109        4.10175561580506        4.34272965598581     
   6.62419143970849        4.47527508835621        4.68595253654553     
   2.31782868432727       0.459414454807367        4.28776282506331     
   2.39580718689036        4.33920319311287       0.202639919792973     
   6.35109868275793       0.236225166160745        4.43419407927252     
   6.22870668636573        4.48852820762174       0.781936487299544     
   2.48760470727097       0.298289464819139       0.284274075877927     
   6.28950463898424       0.571233361617859       0.686874949091254     
   4.49142640209272        6.41376647319957        6.61345728570866     
  0.488958509176099        6.63358184962472        6.67082807140771     
   4.45300271616218        2.24796460219377        6.48289108698970     
  0.243702590881177        2.39611377247215        6.49368014737257     
   4.34482477834947        6.53100600036558        2.60239231906774     
  0.486033823921023        6.72585038429609        2.53535043032255     
   4.55114242145330        2.54453041017013        2.47990265197309     
  0.472141776630097        2.72332209257690        2.40997441205617     
   4.85881467963851        6.65327405411859        4.64506860552062     
   4.05457852759549        4.64454490038632        6.20624782430680     
   2.42707952384284        7.44718905826658        6.64418826003437     
  9.654316318606548E-002   6.81082615544332        4.52144751690154     
  0.642829607869678        4.39629842007731        6.22334902191398     
   6.48669375108931        5.88023224987207        7.00055800106814     
   3.83049504526584        2.16985521186283        4.57934658871708     
   4.74920160550211       0.190116721387904        6.78002646578640     
   2.60216712267864        2.12240381836392        6.86418954565961     
  0.509940569198745        2.09840002552999        4.50874730385966     
   7.86002852141351       0.223736985304376        6.70119694217593     
   6.21161226656653        2.51969177138447        5.96071553637569     
   4.12800960967517        6.01225107251850       0.367319874181143     
   4.71026867877942        4.42754623588040        2.94677580486694     
   2.49052121269549        6.59715704638869        3.04038943104906     
  0.751559947406024        6.10301396217675       0.505592651554814     
  0.290216925115827        4.64087825840658        2.76083154605640     
   6.19440582620113        6.61603020031073        1.95894610431572     
   4.74958109323716        2.57470672534516       0.392250670021716     
   4.28479961254987       0.356823078226245        2.14246321377574     
   2.45485588223681        2.79876057598822        2.30887940568857     
  5.957290050170489E-002   2.97247568913187       0.390226386110217     
  0.449688395989497       0.402537940452470        2.12690643566292     
   6.44390301572944        2.04798091734341        2.75561929978550     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.209622783077     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.521723624445506        1.62983195263935       0.853851000489580     
 -0.903126065543233       0.161061171208652       0.535036715911740     
 -0.283806658276041      -0.930106331927168      -9.922854137014347E-002
 -0.263539143550509      -0.239433573063879      -0.425169169755479     
  0.343573702759612       0.355894202364020       0.827547806331821     
   1.20165245849288       0.679351799741329      -0.612344015699209     
  0.234546882278894       0.274363155858806       0.415633463977150     
  0.423654406430527      -0.614795777514050       -1.12565707734102     
  0.271045054702390        1.02416663572421      -0.435638462824036     
 -0.423604691801358       0.184821929732600       0.136672021847109     
 -0.539732470214838       0.140104425557397      -0.165172208008963     
  0.730032272711181        1.33104686918271      -0.508397673668528     
  0.694963965563320       5.686157145423860E-002  0.147716714842832     
 -0.301034952867238       -1.54995562142349      -5.827189074778198E-002
  -1.28649404779983       -1.46473310769276       0.292987166826822     
 -0.485799203006920       -1.31554935980905       0.123529744825371     
  1.404781239333147E-002  0.457316312559369       0.637650869294630     
 -0.684984114835649      -0.807134222753648      -0.122636852478022     
  -1.00207262528866       -1.96137175806822       -1.49781697301136     
  0.127755677567538       0.745441163763359        1.13130847114499     
   1.16222951400471      -0.541993991616919      -0.596936159855736     
 -0.254630653193737       0.129854258949992       -1.22608095633492     
  0.999640360289976      -0.318679394105012      -0.435783317899147     
  0.380122220678455      -0.431133148382590      -0.234959487906011     
 -0.947491917677922       0.440586329687001       0.433940667863066     
   1.32460032627952       0.172626362799875      -0.421899426489230     
 -0.145836124834840       0.264719847675770       0.449091727698213     
 -0.277687823719372      -0.219933490214420       7.089847508371950E-003
 -0.849487174010144      -3.173111943556033E-002   1.47689704341828     
 -0.102058061557969       0.532175408824836      -0.432503726329304     
  0.518055061774142      -0.414490294492978      -0.200424810424619     
  0.606253010793321       0.893227724446724       0.195416105676777     
 -3.529536547845055E-002  0.932671323086336       0.229197587742097     
  0.125307939316451      -0.292707810164194        1.18854941719913     
  0.112084871161543       0.417516362099326       0.353339517780943     
 -0.437719354981481      -1.603465747451105E-003  6.312162362187965E-002
 -0.120136586055916      -0.128876639068044      -0.580434639349385     
  0.357351784000359      -0.788140016975256       0.288155076390808     
  0.824336135288231       0.652102485726794      -0.351946069656753     
 -0.602451802064527       0.578904570333624      -0.268561123357625     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.5693713588118       -28.7539985556518       -27.9911977200369     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.6949208889664       -10.4970286285331        4.09319423240349     
**************************************************
     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
--------------------------------------------------
  5.351465360427049E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96285038196892       7.809147466239989E-004 -8.049495440609672E-002
  3.460351257479707E-002   7.96034504284741       9.609208151400957E-002
 -2.786315179249104E-002 -3.045473714781128E-002   8.01230357237974     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.97604386647521        4.81748150641123        4.42420435038288     
   5.85414376738759        4.52134903654536        4.45923326587039     
   1.83467807793949       0.824996345932916        4.51873990018574     
   1.88075906648571        4.45169573788534       0.444770752435425     
   5.82288497481673       0.497459996673559        4.53889181600196     
   5.83379086707550        4.38909825931958       0.353833406104966     
   1.99892451435157       0.598406384533012       0.247701289250285     
   5.74093298187365       0.598552183620676       0.625881929311119     
   3.94264284776211        6.51854349405984        6.51630106339191     
   7.81821224022608        6.54689146822180        6.66643644154496     
   3.84786409803598        2.50690643827909        6.40798692115702     
   7.79141009063755        2.53094141592212        6.60896287687269     
   3.86726018053021        6.53625439953683        2.39370528481536     
   7.91019319644577        6.63843332984677        2.47554243379397     
   3.70558646464198        2.58377413007083        2.41328322370496     
   7.89288480871620        2.53228370809144        2.42704919911463     
   4.41478497000725        6.55429328069012        4.51396564147750     
   4.50512986361789        4.48457804221821        6.37939584534423     
   2.07150315509419        6.16301921464122        6.20366228241531     
   7.65353416242896        6.22268543819416        4.61568952619521     
   7.70555877492385        4.51687166435952        6.98114247912604     
   5.80236034997260        6.87989763468596        6.92140736362692     
   3.63429978980743        2.46860335608344        4.54038106503078     
   3.55860281179749       0.565802259009160        6.14979744083392     
   1.73096300050924        2.55399724742664        7.02876585377564     
  0.487246337557418        2.93882237047300        4.95476376514037     
  2.808064060571988E-002  0.690999023012726        6.24340380578712     
   6.03267745223431        2.34610434853504        6.02529047045655     
   3.35720280759914        6.42153264982115       0.516496551789257     
   3.61037941808004        4.69964748426200        2.50177398608706     
   2.16277226365879        6.87708204538007        3.07262449551311     
  0.242350450454142        6.86071185056219       0.539908295447016     
  8.943825606452639E-002   4.50926661176943        2.18952497812354     
   5.76003321526573        6.48760615649194        2.04311977940780     
   4.15265903896585        2.58004643741656       0.277023313407058     
   4.24459539686512       0.512033025421096        2.39621657365589     
   1.77544761059673        2.22248581079414        2.17548812905867     
   7.44197247872646        2.24033246331657       0.416201195139028     
   7.46985669068286       0.733469650111342        2.76370690378308     
   5.91103690690079        2.90222323149580        2.44900507440508     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.054795797485     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.750081791518141      -0.650212056038065      -0.461658671845167     
  0.804182659084113      -0.137804464252925      -0.854256690839125     
 -0.540184446270785      -0.309342454855029      -0.459468265333008     
 -0.900747298845594       0.701999231958138       0.636927128094920     
  5.781430877998928E-002 -0.216639149934848      -0.462894171975022     
  0.695269352609426       0.573478637287840        1.80524201475021     
 -0.926435851264237      -0.314484275488984       0.785650676134886     
   1.17818481366260      -0.123363132886568       8.040249610017175E-002
  0.368523490940559      -0.240838747547665      -0.334146655073651     
  7.926209436972600E-002 -0.127861451225159       -1.78074111675347     
  0.747438409633342       0.680265490574836      -0.329601489570567     
  0.931258247409758       9.824482640623108E-002  -1.37201063572991     
   1.38821833579059        1.10927577646793        1.34664063868140     
 -0.257907055740665      -0.499883959864544       0.224642642349909     
   1.84645890041323      -5.843061552070528E-002  0.407950225439924     
  -1.68261827962615        1.66319386749578      -0.257142860111257     
 -0.124956731338511      -0.811970365228074      -0.496028337614601     
  -1.43977330488452       0.132362360375585       9.420877141165018E-002
  0.108182379311633       0.456011258839324       0.789191177455068     
 -0.316437908376046       0.158357091942379       3.628143585289022E-002
 -3.785235200931367E-002 -0.568640412859069      -3.513734157729841E-002
 -0.729378858887545       3.201538880004144E-002 -8.836181480854037E-002
 -0.271894099372414       0.977424134468898      -0.907952986590540     
 -4.453373538305560E-002 -0.460705470450684        1.57978904088284     
  0.617268822314518       0.324610300320289       0.570000334986739     
 -0.534695118222966       0.271691959191971       -1.60411652464804     
  0.690990588178188       -1.00176596087492       1.307285434049963E-002
 -0.430393709557272       0.430140143905528       0.109678712863483     
  0.514441466504902       0.672308827674642      -0.105679361977578     
 -0.260143246596733      -0.789614563953710       0.102295871687412     
  -1.44279485278841       8.621165156673291E-002 -0.335721296415304     
  0.563490914374573       0.485908841009368       0.533108049282235     
   1.01577906309473       0.161311181667785       0.295389481171677     
  1.970979869617388E-002  -1.16105465020493      -0.290002843834050     
 -0.453862980499860      -0.361137988712702       0.562592136904729     
 -0.981069928255697       4.654084408326840E-002 -0.129458197591123     
  0.459597396047316      -0.215879816783684      -0.131594487609886     
  2.921641096175433E-002 -5.687161254753949E-003  -1.07277285660195     
  0.334529536852744       -1.24040405008108       0.440545519567977     
 -0.341614037130256       0.226840872370768        1.11496848272219     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.11120134536448       -15.7852625509915      -8.405621570839635E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.07790383964753       -9.63697305501091        2.37528141401506     
**************************************************
     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
--------------------------------------------------
  5.351465360427049E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96862862951457      -5.538124464990859E-003 -8.202329358854038E-002
  3.454232424995254E-002   7.94839155715202       9.861379269180826E-002
 -2.785362092471049E-002 -3.044431980252862E-002   8.00956288437259     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.99936796069252        4.82495831562869        4.42920716697361     
   5.87080771229353        4.48817761245103        4.47159198519163     
   1.82220552088896       0.814403053877499        4.51178117376619     
   1.86799701247411        4.47185754418913       0.447402574833711     
   5.81966806125976       0.498716914560158        4.54353104161352     
   5.82867762610659        4.37540078861000       0.355261150471312     
   2.01267070347696       0.597628900301679       0.242434199627422     
   5.75677815701072       0.583006947397974       0.607850523584621     
   3.90643323456182        6.48648972116823        6.51986678813786     
   7.81578109458659        6.52059868986732        6.65104691150409     
   3.86352803832811        2.51540994357236        6.41991830195976     
   7.78224193525640        2.51068183856509        6.62967358481754     
   3.88412338349742        6.51928891899962        2.39500347429570     
   7.91786722055810        6.61543024281500        2.46188489339912     
   3.68794709260804        2.59821307495041        2.43660676550031     
   7.86208792486212        2.51117385286490        2.43288474822846     
   4.39240955875046        6.50555304219525        4.52510866634568     
   4.50011942336190        4.45339504943925        6.39640353972892     
   2.07204391843073        6.15204351293887        6.22153527893872     
   7.64406719667368        6.18807238696454        4.65356165541994     
   7.71897204527573        4.51212396037675        6.96014458155985     
   5.82373472906339        6.85345776229199        6.91452490697518     
   3.61785870575651        2.48850862188283        4.56902960387385     
   3.54770611534914       0.551412739257215        6.15879920955303     
   1.72718902851934        2.59308214985505        7.02662898582361     
  0.526138223104631        2.94624133261867        4.95409243005960     
  1.895919689594145E-002  0.652808582330352        6.29501240090086     
   6.00721856568418        2.28995404975750        6.02237338803490     
   3.37556305440780        6.47237135499228       0.544494217580218     
   3.65222634675716        4.66014144190095        2.49446711312299     
   2.17066156557872        6.88029341771498        3.04038744169717     
  0.260674995373491        6.89433469894706       0.517115106561279     
  3.885960053865960E-002   4.48494931787665        2.11882390779727     
   5.80067678080741        6.43554055727481        2.05630386485748     
   4.06612169032537        2.55151281443623       0.305495111775026     
   4.23142608613142       0.452805190080539        2.44101877696771     
   1.79016676891631        2.22876426018711        2.20272096529846     
   7.43961506467256        2.22452556229632       0.405839444743484     
   7.49564487297029       0.745932934055373        2.75448564744316     
   5.89839089057695        2.87210674710007        2.41924479149585     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.962977215284     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.742761717170462      -0.888330924081003      -0.517085332653780     
  0.652545588685081       0.101850397326430      -0.872210526676964     
 -0.362505003586030      -3.880458492059270E-002 -0.370774617260957     
 -0.828075164878336       0.473373980542691       0.649796046025409     
 -0.123342982835285      -0.694183318258225      -0.586542446634344     
  0.748672662729531       0.617029995057263        1.99670146448323     
 -0.923281880396798       8.200137784984260E-003  0.838310188657577     
  0.768581631736136      -0.300100279183330       0.343046925066136     
   1.24918146206781       0.113122844562092      -0.224814280022204     
  0.133685883799377       1.121976261849521E-002  -1.47581060417203     
  0.284028587295763       0.258221149468099      -0.183000478062547     
   1.49869529450451       0.186938135091845       -1.96113808880915     
   1.45742782419161       0.914741853986252        1.60798903883715     
 -0.272953332958867      -0.480904672399712       0.154398657840500     
   1.98075381273854      -0.403474022664380       0.267076717554370     
 -0.821809801522780        2.20598760847586      -0.511617128335974     
 -3.912253688989527E-002 -0.808208342320285      -0.487472426734151     
  -1.34372180298740       0.202452751563350       5.993579443612718E-002
 -0.197284296419446       0.334498651074364       0.734888626877377     
 -0.193097802556253       0.225794542639801      -0.186030252221703     
 -0.312055829510537      -0.745161905169507       0.107184484737945     
  -1.13873081446714       1.027617105233400E-002 -3.694760792403508E-002
 -0.190626712778521       0.894989240504067       -1.21138544437077     
 -4.251511195897085E-002 -0.217052436103361        1.41182452793076     
  0.280900915604474       9.471675460110515E-002  0.659650505995128     
 -0.970810347064034       2.833508049456619E-002  -1.45534023891589     
  0.788028069811251      -0.459380310410836      -0.332301245640860     
 -5.630076024202921E-002  0.687445250480129       0.327402219843238     
  0.496691352939207       0.289383333365460      -0.426578552576059     
 -0.433194700939327      -0.308787599476380       5.595401383924961E-002
  -1.62127248950526      -0.204430015066913      -0.168912385075771     
  0.435772442084142       0.169768434697187       0.542827544138702     
   1.08645182486227       0.203584202877118       0.455071644823968     
 -0.242339204556439      -0.871566860099659      -0.348383196215186     
  7.793193814654650E-002 -0.304395224736233       0.469849812361290     
 -0.487308459525335       0.613385093300141      -0.340994960653945     
 -0.137175415283552      -0.195848676059382      -8.963492685817691E-002
 -8.268180955829763E-002 -7.387869857745278E-003 -0.858677344390115     
  8.787354176156538E-002  -1.81700379890998       0.697433952706674     
 -0.475120736919002       0.121453232496514        1.24979303091604     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.43268045194072       -11.0438130849117        2.48489856636662     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.04488103517310       -8.70588535363999        5.81502610396402     
**************************************************
     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
--------------------------------------------------
  5.351465360427049E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97501629534891      -1.131659876681666E-002 -8.563678571064930E-002
  3.447867444173170E-002   7.93554219421286       0.100710664797183     
 -2.784539638020063E-002 -3.043533028321582E-002   8.00719784154475     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.02272278932111        4.82878055445754        4.43228015261429     
   5.88804651457781        4.45411568241783        4.48229624961651     
   1.80997775203956       0.803842020749841        4.50333333562024     
   1.85375665430089        4.49309296542437       0.449259970799606     
   5.81742303117896       0.498338280339835        4.54688237314893     
   5.82414052934970        4.36314217842879       0.357793452871202     
   2.02519317136656       0.595311570669805       0.238426463828794     
   5.77416924034864       0.567192456505728       0.589138535987877     
   3.87428336066203        6.45687904372503        6.52071803341283     
   7.81411067343782        6.49360460126263        6.62828944193835     
   3.87962625496048        2.52507215308416        6.42734433770915     
   7.78100982360340        2.49356328909714        6.63971224785619     
   3.90820506738532        6.50688550393771        2.40234855967663     
   7.92320146203015        6.58982901513513        2.44927848697689     
   3.67833920195779        2.61249425796924        2.45986178101842     
   7.82927799600311        2.49856254189132        2.43289471509700     
   4.36869669370427        6.44786041380472        4.53379082271363     
   4.47728324356472        4.42144766579269        6.41278247510171     
   2.06929234702229        6.14657419620747        6.25117038692277     
   7.63314659055173        6.15430926069438        4.68345157801172     
   7.72838448662665        4.50244827587633        6.93785298484127     
   5.83146789642568        6.82819625294666        6.90628042747510     
   3.59889308126680        2.52198914802842        4.58053325965367     
   3.54281525751668       0.535923381726624        6.18750687619976     
   1.73401440805224        2.63123586803282        7.03416886720828     
  0.550793013356955        2.94921800154001        4.93347632781769     
  2.141680824072881E-002  0.602097356977114        6.34251722741114     
   5.97810118490252        2.24511166601978        6.01912497592079     
   3.40275630978657        6.52306218754630       0.559388207829805     
   3.68428552220373        4.60562342517724        2.48978337675062     
   2.14961174282078        6.87730700576671        3.00212109399643     
  0.288137725739774        6.92667345574693       0.499692140651179     
   7.97815758278930        4.44764443190240        1.97086270757698     
   5.83492945305817        6.36867151130501        2.06119755218201     
   3.97828443523596        2.52043275395280       0.337527497958798     
   4.21344410658405       0.406621933949480        2.47665028995263     
   1.80512131457371        2.23160382334245        2.22919865724643     
   7.44025983147089        2.20646022992760       0.386873222590307     
   7.52702444571681       0.736007024200012        2.75162236297993     
   5.88029944684511        2.84130434813971        2.40591062025058     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.852064488543     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.696237441260272       -1.03293409605674      -0.481450407286546     
  0.459647310983359       0.283375649755640      -0.824077710132638     
 -0.192465479687672       0.175790765306094      -0.333444140600487     
 -0.653799554238241       0.320174889713929       0.676248002383018     
 -0.242254743845668       -1.09722071329853      -0.657463158844020     
  0.716891775219441       0.649091276652864        2.08637717366452     
 -0.885758461413358       0.276174657130419       0.922154228064244     
  0.424838212142129      -0.493504728228510       0.425374801104133     
   1.95633719184739       0.390014284171971      -3.865069457060456E-002
  0.241365186283799       0.153330593148983      -0.943255095531052     
 -0.219151070058624      -0.224318913849362       3.632983476322147E-002
   1.94018454642399       0.220397249382983       -2.43900782352843     
   1.05938230348161       0.383035426280912        1.69781333070175     
 -0.187263284651288      -0.444154246635446       4.664736154372556E-002
   1.94516502111339      -0.821184829637500       6.348836723173990E-002
 -2.984136813707134E-002   2.31922705216229      -0.631457202862029     
  3.368353407179707E-003 -0.697528463267706      -0.516312454982791     
  -1.10425207722838       0.397120400026441       4.654029377791028E-002
 -0.571233798706138       0.117020927771879       0.483849031827521     
 -0.130676880261943       0.254202916944313      -0.493383707276431     
 -0.559701375619223      -0.917118368861014       0.200994226290622     
  -1.28524152097558      -1.800722720443248E-002  1.889640979022829E-002
 -0.103780842485580       0.665394155515091       -1.26016991625435     
 -5.107137941892692E-002  8.753728474653548E-002   1.00513301958933     
 -0.269476982662759      -9.781619928297540E-002  0.491693396329017     
  -1.28089625214616      -0.193421943281848       -1.18585033644503     
  0.769450133089243       0.324232017138378      -0.741364950286518     
  0.422714431861690       0.866108801655135       0.518511374285726     
  0.562061923778888      -0.133076283533567      -0.553636672969326     
 -0.541255867370001       0.604494713628212      -1.839355626732873E-002
  -1.35665126081473      -0.495023329082262      -1.058250596279121E-002
  0.136367123612983      -0.284557405716381       0.564555584263558     
   1.04144011451955       0.260968747314910       0.602190784301205     
 -0.512176346204978      -0.523342586447198      -0.332057788866140     
  0.678337143067389      -0.200991548996196       0.297157351666723     
  2.535400038745575E-002   1.03709096939747      -0.362154069735921     
 -0.616284736527672      -0.157028018874311      -1.871934663600561E-002
 -0.223975095361274       7.940094395092651E-003 -0.485065969758813     
 -0.165419590299839       -1.96094469651087       0.849376836078635     
 -0.499159505704769       6.464903602348320E-003   1.27763479612452     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.23276159020081       -7.37604490754161        1.57660700958817     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.35321955445611       -7.44934622135906        8.40780039836990     
**************************************************
     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
--------------------------------------------------
  5.401220232485800E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14716850197193      -5.991512016709662E-002  5.513600672197029E-002
  3.413271267620270E-002   7.82065935587028       5.499032560263215E-002
 -2.832302646861981E-002 -3.095738532192156E-002   8.14454473223449     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.92583930529897        4.79325964783642        4.70237298003257     
   5.97926009547878        4.62750105524330        5.03918603703003     
   1.84093942869675       0.936015348646284        4.56750486409214     
   2.06817513355674        4.83077381060578       0.679629465000947     
   6.14677643102256       0.750867294636285        5.02031372201568     
   6.04414360480210        4.74338712148518       0.733758719070991     
   1.60258276243927        1.05582675723573       0.926226680963485     
   6.00392286007794       0.768290125680819       0.896609997302627     
   4.00887971421543        6.63923426007102        6.78917705405687     
   8.08372540556509        6.59242205431373        6.92599771038212     
   3.97474690252878        2.66238552302072        6.79682483618570     
  9.495000087101581E-002   2.76688332660897        6.75837001813141     
   4.06397515882862        6.56614777608004        2.76166209811615     
   8.02626001303221        6.59058597777193        2.78533176463023     
   4.00846504812282        2.75121920077793        2.84132311357113     
   7.88660300415143        2.87477717914745        2.88113752143222     
   4.29146812181286        6.25834155773808        4.87381199643267     
   4.43016008589127        4.67978354513417        6.91311904381139     
   1.91910636639018        6.27408096781597        6.61015473355420     
   7.73899147151662        6.46404703743050        4.97754451502582     
   7.72915348365077        4.67308058301191        6.90388884016964     
   6.22866289153606        7.20300878740889        7.04330137212898     
   3.50936200770946        2.91733558657757        4.97869282243717     
   3.88352391754828       0.745592924026767        6.53920668458872     
   2.03385354458704        3.00257566791440        7.38438508344588     
  0.339413231616864        3.01386379931518        4.74615610531785     
  0.504686060051370       0.844796350623479        6.76805558500804     
   6.18809315941853        2.53518427928719        6.39420000707312     
   3.85782870781509        6.77212100521739       0.715115065238843     
   3.36428117256540        4.64202741854886        2.64584061838159     
   1.74384004563553        6.92297843679166        2.87501968770472     
  3.506204883036063E-002   6.73791338742771       0.623617801807287     
  0.201842182551765        4.69034548039038        2.54411275227894     
   5.98144988211957        6.36501136896639        2.56676334630836     
   4.72275660698844        2.68181592277555       0.725180077478762     
   4.33940846972372       0.962763765467994        2.99422066863083     
   2.10732361626418        2.38499975596138        2.40264735046357     
   7.60414435249106        2.71043015638860       0.775287191927698     
   8.01388056793196       0.977020382839687        2.89078064525017     
   5.94373421611378        3.27322664502167        3.30172894038545     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.087669407905     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.176338772621112       0.352012042027546      -0.269538997577585     
  0.621412955991628       0.702418748548908       0.533492259350195     
  0.745977774577280      -2.883273540704760E-002  0.578570331873136     
 -0.510874092423904       0.778374163854499       0.292181730098739     
 -0.971498529608609      -0.361372238977798      -0.575357360711476     
  0.390191950942389       -1.14570960640450      -0.227478044545268     
  0.253913026409475       -2.34503402944694       -2.50804139384881     
 -0.481211039434339       0.447682109545100      -0.308058015466025     
 -0.192023213490790       5.976397931947163E-002  0.584349038970844     
  0.635531738999876       0.271678870802974      -0.770412550570110     
  0.723852639150609       0.369520955281931       0.972642535382803     
 -0.960628900289021       0.487632397182537        1.02776017472694     
 -0.783000936279047       0.597502907857082       0.434628400656792     
 -0.787587018603692      -0.155786102064539       0.376309134264163     
  8.389696045722519E-002   1.40352318517016      -0.357962375023198     
  0.373938564198081      -0.173775204850969      -0.847619648051877     
 -0.786337981394109        1.16605067607142      -0.812843431927238     
 -0.202102727742879       0.127119692699142        1.14628945894879     
  -1.06695873152523      -0.169911309711851       6.691711782463666E-002
  0.574663574705517       0.823122326478297      -0.629247493006441     
  8.064474496306491E-002  0.220374184553069       0.725467949348497     
  0.466615833618160      -0.640814830836890       0.383017229305385     
 -0.328572114632824      -0.104994249679266      -0.752230027725107     
 -0.187731524157030      -5.601014566257201E-002 -0.411551657966175     
  -1.21298894547536       2.064367546924613E-002  9.587417041481601E-002
  0.462693080375372      -0.717021949493953      -0.631139586045344     
 -0.619118198456226       7.518227863109947E-002 -0.926542438891154     
  0.665114727580067      -0.524279929332567      -4.036902155992682E-002
  0.106382177339507      -0.189128182936365      -6.779848655478783E-002
  0.713209069685047      -0.396729580792088       6.809426185973033E-002
  0.823892311487084       0.490741234224479       0.687847375846506     
  0.205783029720976       0.162327137653828       0.541998205979502     
  0.371742067857154        1.00827816533109       2.266331370153147E-002
   1.95136538482946       0.380337503007257      -0.357763947192412     
 -0.974187220272865       7.591266726171475E-002 -0.464426416821660     
  0.456643688372437       -1.33356035582653       0.386213165653897     
  0.670690423289128        1.41065000216792        1.92105154064311     
  0.408927989737969      -0.567602321964774       0.937796566272720     
  -1.16129433523662       -1.34495772850699       0.319155040664453     
 -0.764831882407382       -1.19371780037650       -1.14803668177602     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.9880014014442       -16.1143430367796       -32.1079262425650     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.96195405680453        9.01353165653081       -10.3575457235938     
**************************************************
     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
--------------------------------------------------
  5.401220232485800E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13861859070571      -6.144980668732462E-002  6.496685513098494E-002
  3.405729551400523E-002   7.81028215291029       6.362229417455224E-002
 -2.834306042475541E-002 -3.097928266047583E-002   8.15030567914828     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.90839690000848        4.79893445640815        4.70300854895180     
   5.96361932749050        4.62845399831755        5.05410404773423     
   1.84404972998276       0.951315208879624        4.57547900142725     
   2.07023916820561        4.82029750433782       0.691052960060841     
   6.15551479764782       0.751537257505737        5.03975132897454     
   6.05068459986378        4.71868670034745       0.758367968865944     
   1.58888098351475        1.07731109150790       0.916266569080156     
   6.00299457810806       0.759915677674738       0.913585731638550     
   4.01960168711132        6.63175345904416        6.78869553824465     
   8.06761442391187        6.59133836684503        6.93088865055502     
   3.99960594272472        2.67233776387974        6.82183658701743     
  0.108206688974303        2.77440708153125        6.74668096728869     
   4.04496149886305        6.55699779253381        2.78649266170427     
   8.02711746841993        6.58401611781366        2.82640677038482     
   4.02258322636884        2.76052822030986        2.85662080422352     
   7.88136928676403        2.85655247680146        2.94140098626784     
   4.36722446754502        6.29274228571340        4.84698504596007     
   4.44560354476491        4.64566111603248        6.95999340444940     
   1.92559452124999        6.28019935253945        6.60521853876855     
   7.76203159459160        6.41580870615101        4.96892330428098     
   7.72457068902488        4.64193922307724        6.89574601303624     
   6.26734163035814        7.17457237763728        7.05198153814391     
   3.45000844223360        2.92257598818639        4.99678435529446     
   3.88406395219016       0.753521126063223        6.59296565707922     
   2.03165835890165        2.96552048455027        7.43094383018652     
  0.362842041559256        3.01195435134200        4.76668043295426     
  0.526697484428754       0.847466303405382        6.78382310666885     
   6.19008312645914        2.56172398169954        6.36623059069719     
   3.89737224136151        6.69411151411430       0.747247424675467     
   3.40413883573382        4.59979293975849        2.71111739466320     
   1.77572532613932        6.93300971633738        2.92228428136230     
  3.022567702665023E-002   6.75632276114290       0.608520724933749     
  0.261864864618994        4.64248943120437        2.57238762042716     
   5.98253264248013        6.39548045217113        2.55593951997130     
   4.72239292361230        2.66617546607736       0.712452349232652     
   4.31112858122550       0.956092249616728        2.99000548716206     
   2.13141424165942        2.33624995588047        2.44136566290864     
   7.58055102149173        2.66138584790331       0.760924756116482     
   7.98672597182494       0.929043844399105        2.90383726831864     
   5.93876310487031        3.21687723170750        3.28081819557733     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.181534638810     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.214922344093096       0.431634127728857      -0.207857543621335     
  0.787215917040313       0.353230398465028       0.212350497367408     
  0.971399367689985      -0.149082575861802       0.529913901566301     
 -0.286167060411174       0.782422854813046       0.288441957042438     
  -1.09100751363902      -0.422503858502955      -0.797623667263807     
  0.338305691361068       -1.00190401225102      -0.263454790539143     
  0.239554198102456       -2.39536695778858       -2.40171986090742     
 -0.473194200875643       0.264006459242379      -0.187196780625802     
 -0.267892536454309      -4.208836002485303E-002  0.786239055528076     
   1.19145755090617       6.192931189060891E-002 -0.635631808198636     
  0.434736826176001       0.123980165284174       0.811300847929622     
  -1.05138227476686       0.338039277352190        1.30439455960505     
 -0.376914383785218       0.623725809550880       0.260530187942070     
 -0.601061952426421      -0.144810224447843       0.160401749052883     
 -0.113519831091046       0.661974884996720      -0.274588713001212     
  0.409348749842994      -0.622772557651318       -1.19532748993873     
  -1.02866856391756        1.15090456354813      -0.339559916957360     
 -0.288718257394865       0.394380659626766       0.713001266643790     
 -0.893352081204773      -0.268111029936165       0.143272884294821     
  0.403004340283486       0.892659739797609      -0.534601608355918     
  0.165983487667269       0.260471389130704       0.849649992373636     
 -7.428580912370997E-002 -0.470576135406925       0.247091107431709     
  4.448493548250100E-002 -0.161440897028378      -0.459817947736011     
 -1.908930305851464E-002  7.388398835440689E-002 -0.419130367000416     
 -0.813020727974014       0.330668605478964       0.191384384471189     
  0.303435345159366      -0.868378695560919      -0.631993340387044     
 -0.817811457540268       0.270706666118292       -1.21124436479738     
  0.258195272822608      -0.754138188357423      -6.008272866505173E-002
 -6.097418251996455E-002 -0.168489658078883      -0.129144454075725     
  0.438265126177009       0.110375974060101      -0.321946605506073     
  0.691874547862663       0.196488752084124       0.495677113368705     
  0.344289518575940      -0.118440212254307       0.855307603219281     
  0.174541991176058        1.40092757316725      -0.108505418383002     
   1.81972572632302       0.108767970209903      -0.284746501494499     
  -1.01478771567231       0.227632857697002      -0.394138137620677     
  0.638617782050068       -1.24902182274129       0.460538196726664     
  0.465863307911840        1.61896075718502        1.84286781185967     
  0.583714051274003      -0.374953794816008       0.939133136670041     
  -1.12406501399207      -0.763097446594070       0.460767619934876     
 -0.567816848812159      -0.680946623286719      -0.681144558982783     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.9308555844039       -13.3597145640200       -33.1115419404882     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.77372546808416        5.49677492991599       -8.47645477181228     
**************************************************
     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
--------------------------------------------------
  5.401220232485800E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12849194505062      -6.357910231721398E-002  7.336888878906557E-002
  3.397894627277109E-002   7.80045781427648       7.380256685529729E-002
 -2.835437521752315E-002 -3.099164985576733E-002   8.15355935106463     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.89151358843631        4.80592466947536        4.70419465887511     
   5.94839304246764        4.63051455898166        5.06725736402132     
   1.84763911072312       0.966378398893056        4.58181648805602     
   2.07149528614692        4.81167554580786       0.703379428225116     
   6.16218667640417       0.751841396336355        5.05578948202918     
   6.05679041325716        4.69309465571179       0.780492616547244     
   1.57471223568089        1.09458539239097       0.901231571870523     
   6.00042973819604       0.750551112569480       0.928148471325085     
   4.02829160573092        6.62325843499435        6.78978912316292     
   8.05312713219567        6.59074487222162        6.93117783471563     
   4.02531058685655        2.68251846948826        6.84811559079512     
  0.115558319604941        2.78222217143170        6.73806121839578     
   4.02075048140042        6.55049621212926        2.81288928341843     
   8.02344501168223        6.57800342986415        2.86879746912546     
   4.03621066971926        2.77406980932735        2.86959106474577     
   7.87560738807891        2.83616471264094        2.99468268257029     
   4.42573323559160        6.34861972223080        4.81659001471806     
   4.45634618183186        4.61681129438809        7.01632663298381     
   1.92680570648000        6.27917788258381        6.59775915522540     
   7.79178338813196        6.38406207894955        4.95180781140603     
   7.72182575823210        4.61578565177985        6.89759103445406     
   6.29117594478574        7.14675149483885        7.06545144740366     
   3.38891253374193        2.92475147048364        5.00503222440894     
   3.88198180004242       0.764702434454836        6.64097836269030     
   2.02377991729366        2.93673096290511        7.47751261067355     
  0.390658268077443        2.99691994519048        4.78637639752474     
  0.540552491649939       0.852894305332113        6.78037040779622     
   6.19353200385464        2.58224298637936        6.33406214298943     
   3.93327084914226        6.61336881523012       0.777917593541240     
   3.44970601906776        4.55930310090982        2.77308785721684     
   1.82673144162060        6.94331954490408        2.97758795308491     
  3.056055186922491E-002   6.76928959682644       0.602287172041975     
  0.327192477461930        4.61315571245677        2.60080891973029     
   6.00343904151464        6.42869756938645        2.53769694328215     
   4.70821778605131        2.65483795948318       0.694047951470369     
   4.29429211484465       0.928877921360885        2.99134902570439     
   2.16129732241939        2.30606528971784        2.50310659565989     
   7.56715084291035        2.61132824059219       0.751737584751959     
   7.94214317640387       0.869436004696455        2.92180922138370     
   5.91804808791928        3.15622094424857        3.24825902926809     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.258914661565     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.289041362387768       0.437411330415025      -0.167372006934375     
  0.808698446062201       0.132735672821906      -7.304355060488370E-002
   1.25657840636916      -0.320554905316368       0.533549800081536     
 -9.732481838600177E-002  0.794807719585442       0.258319411928341     
  -1.22182003518521      -0.535145797905598       -1.07606846325883     
  0.268726162226339      -0.783669280205103      -0.236349048829471     
  0.350095394706173       -2.10863392266961       -1.84792111309708     
 -0.545078705037204       4.971853977720776E-002 -2.040983973398781E-002
 -0.360357915888684      -1.926747618316238E-003  0.925540358432117     
   1.79353530532216      -0.137119227512462      -0.407876628397868     
  5.604322725822822E-002 -0.182946571212411       0.586308435089103     
  -1.06015827121232       0.171687848564428        1.47113731570930     
  0.136726345638151       0.699085145374659       3.199209968325598E-002
 -0.236492921880124      -0.116507925760452      -0.107761653124863     
 -0.338006334083042      -0.633552966740707      -0.143046055614904     
  0.473905618338081      -0.839422953490609       -1.43040665492488     
  -1.06042038212816       0.870534013726268       0.141837565148637     
 -0.290379379069271       0.607955489873086       0.172395811596757     
 -0.715572580442259      -0.297873911643849       0.263011482469297     
  0.123532063361887       0.810634039246090      -0.320209391862893     
  0.157705752215990       0.391014595575454       0.851761109505663     
 -0.580096313791553      -0.336991833262170       7.754441385117296E-002
  0.515256269825153      -0.155629862924404      -4.899508890868267E-002
  0.123615240418591       0.164409260214717      -0.378601144412493     
 -0.458878711145269       0.560282288148150       0.233062179323619     
  4.021213117889266E-002 -0.866746939998778      -0.626285745898357     
 -0.962154275112340       0.298874067373475       -1.27874060418234     
 -0.120396345777266      -0.819637276560913      -1.043230637993238E-002
 -0.250724751838586      -9.797735015216560E-002 -0.100508791436216     
  0.227108248808775       0.882549440342982      -0.606751361083510     
  0.260919485634790      -8.228167829331332E-002  0.223649750229858     
  0.511887853392313      -0.264382788916283       0.994910515696489     
 -0.130181861410077        1.44932137896092      -0.197500493999155     
   1.53475320638832      -0.224017715620046      -0.156299869436248     
 -0.955672888088577       0.304588130141095      -0.248290154375654     
  0.758100417660042      -0.797360772771503       0.403324924238008     
 -1.806143930459245E-002   1.38547440478001        1.16447952536157     
  0.708621080977386      -0.193380119810557       0.867106958857180     
 -0.927720960353280      -0.117337743812152       0.487277383452877     
 -9.450143079829451E-002 -9.886566504573270E-002 -0.190854374628590     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.7941077437057       -9.35092800219349       -33.9071365195058     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.99334322711990        1.02378326840362       -7.03198012801763     
**************************************************
     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
--------------------------------------------------
  5.401220232485800E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09030789862746      -7.403826999437843E-002  0.108884567030591     
  3.372341808809372E-002   7.77903926745501       0.120475085835603     
 -2.834496515687992E-002 -3.098136455404938E-002   8.15085340225220     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.83056472049352        4.86759292563494        4.69611634358854     
   5.90077357403863        4.66027086489775        5.11053484704777     
   1.89242693374643        1.01675109803262        4.61260120416672     
   2.07263437440609        4.79851539305127       0.757123537824424     
   6.16691707547543       0.735595102019385        5.07911721762312     
   6.08037078489563        4.58916557634271       0.864515110781303     
   1.52799682045673        1.13148927120957       0.821080852232313     
   5.99612781147632       0.709619855489533       0.988326829940850     
   4.06048238582057        6.61863412163773        6.83271814168457     
   8.08804127094792        6.59287166508708        6.90525701949468     
   4.12926103722955        2.71225800224264        6.95821702118282     
  9.251918609267265E-002   2.82170106802064        6.75248124021138     
   3.95886855406341        6.57585213250650        2.90258733950670     
   8.01096578964041        6.55609223095498        3.03023604414370     
   4.07416253841355        2.75953262534976        2.92207403755709     
   7.88125084335967        2.72925007317273        3.14833095694519     
   4.57664439704604        6.65990120630534        4.77120891544362     
   4.46979626741148        4.62511962096407        7.17470264387162     
   1.89899681469443        6.24316324090417        6.61336568075641     
   7.88828711746977        6.39955340940094        4.92752790872907     
   7.75449702085841        4.56265621483800        7.00936769479803     
   6.21161742516779        7.01444603689909        7.12962405256935     
   3.27381205000137        2.91637415983075        5.10971591426616     
   3.84073440195447       0.823324338887786        6.80196134338907     
   1.93952894997107        2.92509081765694        7.64115395718622     
  0.442036048091411        2.86519445765205        4.86440003302088     
  0.441070081610210       0.924390311187559        6.58256316157106     
   6.20489403981397        2.59559162625838        6.22403868780612     
   4.02168624200020        6.29662699326615       0.947338036456698     
   3.66305910914818        4.62838095174652        2.92639563100347     
   2.06299901310667        6.93885561699796        3.19644129841680     
  0.151750695161292        6.81581484784214       0.677055760603659     
  0.512808811118761        4.66702116083265        2.68678502727517     
   6.18763453499097        6.49463890473944        2.47838736402391     
   4.52829673559260        2.66309516549048       0.632559679771286     
   4.33555288264252       0.754378770325822        3.02307098826766     
   2.22383664726695        2.37001453054172        2.81761011346021     
   7.64662141061956        2.43443418569812       0.778720080793862     
   7.67433420185579       0.703459187083854        3.03036268030928     
   5.89611476802469        2.97896322854122        3.12137386810479     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.193228828044     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.09186999189665       -1.08388727816564       0.148769063350811     
  0.246187538724531      -2.316196379158987E-002 -0.196997564955027     
   1.85368795958066      -0.882193746071649        1.55576109855981     
  0.203410173265113        1.05798026652559       0.262122030458117     
  -1.09184173152344      -0.870535359351357       -1.22411200033866     
 -0.110926616006054       0.270863924647326      -0.158975059163804     
  0.995997552670221       -1.16198544656121      -0.377020106574069     
 -0.796115002779069      -0.322610975302723      -0.126898054819823     
 -0.349593262733097       0.571433685363085        1.07900610260104     
  0.712145473463814      -3.656792317979277E-002   1.43536622122489     
  -1.72226598326920      -0.449636107658805       -1.07989990444747     
 -0.678391657633568      -0.671338743349687       0.872978401124777     
   1.62310621080352       0.638211760902554      -0.197379692639926     
  0.659966646723954       0.152317484862273       -1.91397992819621     
  -1.26889074717950       -1.35318291097865       0.108156609121387     
  0.438011704411129       0.202444778810142       -1.71252341856821     
 -0.700444140394937       -1.28355197798372        1.28771428901937     
  0.101446287131775       0.698932063783552       -1.27485784865132     
  0.117480997923201       0.123055323715879       0.417638764331853     
 -0.735452920941938      -9.182688276467900E-002  0.374811368874432     
 -0.299077330017240       0.708540215121803       0.327190541164018     
  0.366188939481891      -0.293421961120565      -0.111553765934877     
   1.68324129583865       0.440735186227272       0.697943910303782     
  0.109579035838225      -0.812275470910333      -9.826774336821391E-002
 -0.313232806125732       0.390356195530931      -0.279180202923411     
 -0.376451079763169       0.692627054094727      -0.182436845283755     
 -0.634825188698109      -0.352590276164798       0.148244906354228     
 -0.413482559946630       0.301225545135005       0.731681528195538     
 -0.470574062824486        1.04442617509924      -0.143205258995525     
  0.134027179504831       0.976506240423815      -1.815259511220635E-002
  -1.36091120898742      -0.183115054275089      -0.465636769196884     
  0.695195335825410       6.229167326758885E-002  0.549795932282912     
  -1.16398881122707       0.607153790729612      -0.341889763563613     
 -4.570737096368685E-002  -1.41931444766262       0.419962138516161     
  0.503443161170403      -9.461013587846571E-002   1.36743950882188     
  0.406473724784115       0.373199604148984      -0.767287295676352     
  -1.28283079772216       0.304474393444447       -2.11560948785411     
  4.273310343231235E-002  0.199714423272635       0.349855749807915     
  0.803919505152912       0.580469998513444       6.090772247207574E-002
   1.00345616612931       0.970525193753846       0.564934968987475     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.203696748714171        9.99688835355584       -4.11227892319659     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.07783088586377       -13.7008637849735       -14.4098926947493     
**************************************************
     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
--------------------------------------------------
  5.401220232485800E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08190739593766      -7.546620675698054E-002  0.115569694721582     
  3.369301885913442E-002   7.77901229371727       0.129224590995821     
 -2.834094487766439E-002 -3.097697034381354E-002   8.14969733427563     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.81996132544653        4.88601752859225        4.69089239423343     
   5.89017105701021        4.67265922903195        5.11785124173611     
   1.91137096370174        1.02459036049335        4.62600068682247     
   2.07524615947171        4.80262965005626       0.766801061687491     
   6.16389210800224       0.726882106205393        5.07499092479812     
   6.08284844084809        4.56996190933622       0.879077714908745     
   1.52124204961509        1.13290045077438       0.799353823914336     
   5.99368600686819       0.698877777984190       0.999486847258417     
   4.06520906127494        6.62829535756465        6.84871156068319     
  3.079856088106932E-002   6.66821480464075        6.79226329841056     
   4.14168922731494        2.71750542995107        6.97882601309239     
  7.606892428882908E-002   2.83024616617193        6.76578116208983     
   3.95969631881739        6.59216773481194        2.91851401461211     
   8.01296646791795        6.55451150538280        3.05194244147438     
   4.07238973272391        2.73433562791018        2.93882148792950     
   7.88625045318727        2.70314125732893        3.16252022976197     
   4.59754517004807        6.71449948418139        4.79742845227190     
   4.47426896486170        4.65705320451685        7.16222881357174     
   1.89099149089940        6.23483404245841        6.62767973359177     
   7.88825529791490        6.41308164871465        4.94650777759723     
   7.76181358589797        4.57110228414180        7.04929644934843     
   6.16918391279237        6.98537942554353        7.13869269125060     
   3.30264688103248        2.92003885325011        5.15839474981948     
   3.82849754266238       0.838629982597671        6.83428499083601     
   1.91175383402213        2.93976802028845        7.66834324760546     
  0.424756101772010        2.84509646448480        4.88462170827403     
  0.387656952797299       0.938278559373578        6.52189139491903     
   6.19319395082005        2.59493303355254        6.21616097938856     
   4.02276947606937        6.24822811942414       0.995832605083347     
   3.71003163171044        4.69313161327579        2.94627550392586     
   2.08701833548817        6.93193276805665        3.23093430462403     
  0.211930243193828        6.83907006644531       0.712834342816510     
  0.521906645208318        4.70221882543006        2.69655212705482     
   6.23140941781038        6.46756242118906        2.47748640038648     
   4.48855467012839        2.66885439019859       0.648606548859867     
   4.36164009509307       0.728351813036739        3.01982395940939     
   2.20245014140786        2.40573102308934        2.84016676990418     
   7.67960788841859        2.40602493198888       0.788191002023899     
   7.62000146989247       0.710853178106380        3.05737602929115     
   5.93813883873783        2.96438110246522        3.10536850879754     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.094446503404     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.24401269750536       -1.41582349520595       0.225846915611937     
  0.178743817290664      -2.623348436568001E-002 -0.205431770809318     
   1.69769202850804      -0.809684194963874        1.63384014142954     
  0.197248415266185        1.13343905773232       0.377554277729992     
 -0.904184096368898      -0.755915538878680      -0.958682155662671     
 -0.198663435904320       0.435370812293904      -0.132319219863050     
   1.24355460515557       -1.22553292960537      -0.237670805526216     
 -0.745224811800046      -0.375652001172994      -0.205682456393121     
 -0.293449682413338       0.636387669192988        1.07530029925083     
 -7.658225545185747E-002  7.657999705140570E-002   1.68646080634493     
  -1.80226722134507      -0.253088753677611       -1.30344490337876     
 -0.643617302323584      -0.724779758852327       0.607636561042383     
   1.73605757729497       0.469683439740837      -6.168649083863523E-002
  0.760035993832098       0.400217624671800       -2.03649476312515     
 -0.757889042605392      -0.551397519464183       5.857444482511245E-002
  0.617773393241723       0.548730532240416       -1.63883105624639     
 -0.816498933247174       -1.57894539632174        1.15738087942127     
  9.491422329567439E-002  0.313190197296643       -1.13090177841477     
  0.441502232456748       0.237422772413476       0.334364513060904     
 -0.690308700265928      -0.232133452822520       0.272714661562551     
 -0.370180764067307       0.528846583217523       0.268577519331478     
  0.888944766608657      -0.207166930316550       7.712619101924043E-002
   1.48161036019475       0.453354807995497       0.215221127662139     
 -2.466032871342078E-002  -1.02347387481620      -3.078332922939521E-002
 -0.207926934112883       0.248762568094709      -0.612901244998115     
 -0.117100744541352        1.06863890333132      -0.231540870230002     
 -0.381361915328547      -0.549245481466622       0.505555597124522     
 -0.383467157996652       0.559418685450613       0.968515422273301     
 -0.339747764518715        1.34006979490522      -0.479870316868585     
  4.516704098437641E-002 -0.181478847118429       0.397201113486539     
  -1.53071146023740       4.827585608439133E-002 -0.367551007011009     
  0.531955861414243       0.130947640608889       0.329532990819132     
  -1.19206060696649       0.263049327816717      -0.314971677889037     
 -0.376925455290913       -1.32938270858805       0.400454611814737     
  0.709303786956235      -6.111034643353634E-002   1.62382715951193     
  0.172189317759480       0.767454550675133      -0.937256133174687     
 -0.988669239317976       0.221436921969029       -1.96509106349939     
 -0.384505149564902       0.266543578412824       0.233039598493789     
   1.11005939212740       0.159533982239491      -0.117023023293135     
  4.646678803137904E-002  0.940637901878825       0.479010841389093     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.33826906054322        14.4009586582380        3.82829808155599     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.60150123100064       -16.6319383460384       -16.1935779188539     
**************************************************
     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
--------------------------------------------------
  5.444365912886024E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07313941247793      -8.082887718814225E-002  0.121847367621198     
  3.365974561865916E-002   7.77853891460655       0.138238435860965     
 -2.833985158531349E-002 -3.097577536302068E-002   8.14938294808351     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.81220435289775        4.90237313886868        4.68731370879519     
   5.87954228237002        4.68153315891509        5.12579408365330     
   1.93368164019583        1.03045168512554        4.64321849754884     
   2.07861887463891        4.80722831670404       0.776781434045655     
   6.15912192246386       0.713110009185035        5.06887023513325     
   6.08467483447365        4.54769130568122       0.892690850385553     
   1.51826649599808        1.13120360983442       0.775535114255921     
   5.98947239998971       0.684937094937693        1.00958798718103     
   4.06790963095285        6.63768340876786        6.87058176401984     
  6.429724487362833E-002   6.66839681671492        6.79806574968702     
   4.14515586851558        2.71971133182789        6.99398213411819     
  5.674357905886489E-002   2.83685802570446        6.78061863404606     
   3.96764186869062        6.60880332237396        2.93272377436746     
   8.01825245558440        6.55071115763159        3.06588097094648     
   4.06579756146058        2.70373783668518        2.95746323723463     
   7.89202609576729        2.67552177574226        3.16705209486901     
   4.60554792470950        6.74749534193144        4.83790284558487     
   4.48076164088438        4.68597148339074        7.13311825711869     
   1.89729623287929        6.22766327429497        6.65029773336193     
   7.87449635022730        6.41828751421660        4.97261043798751     
   7.76934837443699        4.58337684369790        7.09226634616994     
   6.13097569163830        6.94747662218413        7.14996641224828     
   3.35356506412639        2.92543929233998        5.21370326066764     
   3.81605771522031       0.846183546287854        6.86711645977639     
   1.88187967559074        2.95123392177510        7.68984832723739     
  0.403276767642090        2.83813480482950        4.90362248740411     
  0.330418967710340       0.941816632260690        6.46872134750191     
   6.17696479924607        2.59837932908246        6.22435733120130     
   4.01553631990537        6.21681803721829        1.03902298806503     
   3.75843604256042        4.74905896820736        2.97242199776523     
   2.08639588440428        6.92426683255983        3.26178873960746     
  0.282446556144033        6.86537152231038       0.750990428569455     
  0.515287137536945        4.73409191295053        2.70331286152071     
   6.26606525828123        6.41746424456497        2.47927077785762     
   4.45966749973768        2.67787191817608       0.687634111762931     
   4.38868013813260       0.719939940411295        3.00706512849588     
   2.16807732053018        2.44105451867299        2.83542405328657     
   7.70848185413744        2.37748635317664       0.797451673152619     
   7.58286196491365       0.725106026503286        3.08333448801272     
   5.98419001913069        2.95915207943907        3.09458619667721     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.139524019207     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.34674169621372       -1.57665971068097       0.266101134740958     
  0.154216169628638      -2.776785772416903E-002 -0.303034927495197     
   1.41129588063109      -0.623958775872090        1.54209389614582     
  0.194258523527341        1.14569393253240       0.509746926270072     
 -0.714580082861029      -0.511669424138340      -0.646130864745183     
 -0.295968695922443       0.548088962691032      -7.517651070516468E-002
   1.59176992236938       -1.29166400463876      -9.825718656384441E-003
 -0.678274923205794      -0.388440838193894      -0.225490164754599     
 -0.243060567086333       0.619554541699555        1.08670279763429     
 -0.724888775076283       0.146983446736225        1.78016250628387     
  -1.64567067783961      -5.775093642750304E-002 -0.964831710665547     
 -0.630631310206790      -0.664763727952703       0.378825293660232     
   1.67208652140564       0.298337091047211       0.126777043667022     
  0.838030956335001       0.609135707200457       -1.92198038307414     
 -0.207673047778631       0.160662493634163      -0.127207190298641     
  0.870651897597275       0.882722159950186       -1.50408899767526     
 -0.948065880670149       -1.60585837983932       0.858732416912110     
 -1.491332594125634E-002  1.504428322401820E-002 -0.812711523247060     
  0.701623551577468       0.319685738713868       0.200527683308632     
 -0.562764462202529      -0.324600236119507       3.102381018151431E-002
 -0.372755821972463       0.209665817693521       0.242617536915184     
   1.22337864203314      -2.106566769041940E-002  0.294424328292117     
   1.05207841132985       0.354853252629071      -0.453794444433770     
 -0.147084601501937       -1.19309893293465       3.128146999084267E-003
 -2.995721201371123E-002  0.198360212841849      -0.986133319948049     
  0.193752614559613        1.27673382299332      -0.340025830318745     
 -0.105252431949227      -0.619595212789065       0.749843166107892     
 -0.313279084198360       0.570846884842429        1.11469269574891     
 -0.177524873763216        1.52190341420169      -0.892095700020986     
 -0.134237219907523       -1.17482643916724       0.771900988919683     
  -1.67280464840494       0.302448947875160      -0.202927086323393     
  0.261596683119879       9.075083647061551E-002  0.153405723806002     
  -1.10712655746326      -7.604222408625338E-002 -0.283589652860167     
 -0.456242035327796      -0.996097015670050       0.387012434148474     
  0.743010352870058      -1.094593577406465E-002   1.32775361720034     
 -2.481095951325327E-003  0.944672928534442      -0.918011032433379     
 -0.693232517820068       6.290517723102634E-002  -1.47208050316903     
 -0.846832913531749       0.337929807009559       0.142740286876025     
   1.22178090777549      -0.354335292291775      -0.299952204086459     
 -0.767034881298387       0.867828913083987       0.446483447069947     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.32981259873443        18.8776747060537        5.93821168819746     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.62966200975524       -19.1757385802799       -18.5845079030305     
**************************************************
     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
--------------------------------------------------
  5.444365912886024E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06603950989497      -8.553297667444482E-002  0.127536514853466     
  3.361900683558893E-002   7.77694543489092       0.147989000107593     
 -2.834553226849256E-002 -3.098198441339185E-002   8.15101648037196     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.80739779313296        4.91633714395469        4.68635501689098     
   5.87140178254695        4.68970815202972        5.13404467150638     
   1.95911748331442        1.03526179964708        4.66307540504896     
   2.08346231884785        4.81348584591290       0.788101784061079     
   6.15483867397396       0.697861369449430        5.06158736432513     
   6.08672329913850        4.52780939088245       0.906085286812631     
   1.51752611223882        1.12726301599643       0.751186464264867     
   5.98698536035250       0.671269526461164        1.01950153739154     
   4.07005268244670        6.64941636972965        6.89977861759108     
  9.350980055864598E-002   6.66669228733194        6.81405321796895     
   4.14335313854113        2.72085378274054        7.00684285796112     
  3.673385174528046E-002   2.84089924400760        6.79881810240271     
   3.98425295677600        6.62400639118212        2.94850491523572     
   8.03065945383377        6.55139625807606        3.07075593765486     
   4.05880956399238        2.67366394265644        2.97597364575904     
   7.90171335074878        2.64997984066632        3.16630496271262     
   4.60233270288329        6.76271301161786        4.88381115407944     
   4.48497691763904        4.71107201176983        7.09148783644111     
   1.92121541856038        6.22459152359521        6.67455695355370     
   7.85507682920606        6.41723281171845        5.00491955715458     
   7.77625736941601        4.59784978935765        7.14128557882851     
   6.10823550554153        6.90659978477464        7.16509480718658     
   3.42140628656271        2.93883437750641        5.26516390952509     
   3.80745226901318       0.846225472173597        6.89588568170732     
   1.85081166651154        2.96515228514758        7.69951092630773     
  0.385607062700466        2.84647573372788        4.92008319016242     
  0.273457033975941       0.931676140489873        6.42653466815165     
   6.15632094816140        2.60653223209331        6.25408753020802     
   4.00730508643209        6.20836634861966        1.07786013930570     
   3.80822179399938        4.78507878815534        3.01122523126363     
   2.06647373917257        6.92110371246530        3.29219296450914     
  0.357112329317909        6.89296845080307       0.796299124099747     
  0.493487552067110        4.76130738773270        2.70635444806438     
   6.29153353225415        6.35483326528015        2.48357390601906     
   4.44084602329375        2.68599419389544       0.746495968172366     
   4.41974677578262       0.728411905506195        2.97861582461649     
   2.12383565151663        2.47447960516131        2.81259456696650     
   7.72744278850263        2.35277895699443       0.804782665981975     
   7.56461926230253       0.742446993291160        3.11257451424086     
   6.02298802682605        2.96631126329436        3.09000258962509     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.309763731551     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.41225743461868       -1.57990086438227       0.300913338341374     
  0.150126596068566      -3.672869903954634E-002 -0.480006969776967     
   1.04120281567382      -0.434641388691595        1.36127294740049     
  0.225091137710990        1.10878187379308       0.625236082174545     
 -0.586758866444329      -0.218534637690481      -0.285814247167575     
 -0.400852239377480       0.594515688281184      -4.897207845954887E-003
   2.03495024104741       -1.24581336812095       0.256560472285467     
 -0.667577608928090      -0.381053559554005      -0.254060222685304     
 -0.183829701359595       0.469947171019664        1.07802298959419     
  -1.12397554378314       0.162849015817175        1.69100602153758     
  -1.33664630210942       0.117388630248102      -0.221475193258671     
 -0.669705244057019      -0.531184324789545       0.154345243446230     
   1.48237953334131       0.140588243873074       0.330072953506107     
  0.801465810508388       0.644284490270222       -1.57512409900152     
  0.159544896746602       0.835867975825323      -0.398232775119028     
   1.02338293237694        1.29128549919154       -1.37272814445096     
  -1.01404885001365       -1.38043146703557       0.489881641541511     
 -0.185160195903969      -0.103008078067972      -0.318052607118948     
  0.805895198813035       0.380955192629361       0.100942046722219     
 -0.405805365768631      -0.383987912773230      -0.295188062909825     
 -0.313178624867720      -0.166151110167478       0.234138232993103     
   1.28621874542654       0.206906778889880       0.494940294389588     
  0.492318795586441       0.136018966221172       -1.19049013307063     
 -0.255422234768780       -1.29821829654812       8.741564198469762E-003
  0.136906339457006       0.161453410713638       -1.31242832981366     
  0.438046904007154        1.30908815877452      -0.351155877479735     
  0.203943736059790      -0.468853946235287       0.903729891308768     
 -7.795507337360080E-002  0.389932268795555        1.14252143532565     
 -6.722873946066563E-002   1.51665495222414       -1.30071912004184     
 -0.342132458530976       -1.80567873797924       0.987832351173373     
  -1.76717723012396       0.518411061822689      -4.760946783795462E-002
 -7.511177415831018E-002 -7.802665061734637E-002 -2.166326961883958E-002
 -0.932707487499622      -0.390846520375249      -0.246235964928814     
 -0.257696011739067      -0.495894615850396       0.391909496914111     
  0.649334935825740       5.497247781242562E-002  0.612120286968158     
 -0.134958592990494       0.813292807115905      -0.698485759355381     
 -0.470137894221692      -0.147793072140433      -0.872103405147679     
  -1.21871051097266       0.389935466752285       7.567342481083031E-002
   1.18174415113788      -0.833822280564179      -0.493225437854989     
  -1.05339249918950       0.724500021223968       0.481984137093356     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.84883621203955        21.9842929537969        4.60132094996413     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.4550707733995       -21.1248066070538       -21.4658521863392     
**************************************************
     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
--------------------------------------------------
  5.444365912886024E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06045233978893      -8.901917060098628E-002  0.133495579766271     
  3.357484082716253E-002   7.77516666669517       0.158494878046542     
 -2.835219606489406E-002 -3.098926801752199E-002   8.15293271583938     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.80520569817891        4.92813198213445        4.68796468733907     
   5.86552175576842        4.69775383871310        5.14316929265615     
   1.98669679089267        1.03945498108276        4.68494786980332     
   2.09019781802522        4.82179414019182       0.800579218684552     
   6.14998599088742       0.681913461809105        5.05373511144290     
   6.08784432275109        4.50998037745247       0.920125592622854     
   1.52006164769571        1.12044649084655       0.727536579703982     
   5.98619717973845       0.658540732410702        1.02959318071642     
   4.07143265288374        6.66703123468632        6.93502830666469     
  0.117197991581467        6.66694694864723        6.83764070120692     
   4.13551184454279        2.72407812948176        7.02100793774893     
  1.415591725755705E-002   2.84326955277001        6.81976605467655     
   4.00923558869858        6.64105290832197        2.96675264509966     
   8.04899139181282        6.55622212695838        3.06931056208503     
   4.05399964379264        2.64973933992713        2.99397220681734     
   7.91562423496897        2.62882867569356        3.16098828993508     
   4.58917059754606        6.76087584553150        4.92917464445395     
   4.48581167439190        4.72787653483571        7.04221983258632     
   1.96690314948004        6.22953190298734        6.70068182293045     
   7.83047111345401        6.40891527162771        5.03973626216163     
   7.77779569865815        4.61550110432034        7.19593959182360     
   6.10095245470744        6.86969320560843        7.18866002856969     
   3.49117752260984        2.95112878041160        5.30433870827538     
   3.79656951307481       0.835062723159160        6.92843058007440     
   1.82147478572806        2.98361350034359        7.68870812809232     
  0.379556575773408        2.87330270529723        4.93292348757793     
  0.221808500819630       0.906315970741958        6.39417348782435     
   6.12966400536875        2.62376401091925        6.30490347442477     
   3.99316419072189        6.22288710850747        1.10805423220195     
   3.84970722200258        4.79818280055623        3.06580189120001     
   2.02622046431694        6.92422826756380        3.31959672249030     
  0.431704230922093        6.92064972342079       0.841908385985692     
  0.461964784287886        4.78034926115194        2.70849808915117     
   6.31110999659673        6.28822901205921        2.49508193729398     
   4.43230694841887        2.69392904545767       0.815768201628473     
   4.45030287551239       0.743604211130173        2.94145710687906     
   2.06982151646888        2.50433757651345        2.77813890851612     
   7.72830018848859        2.33306958667280       0.811949525390152     
   7.56536413090749       0.754586233938400        3.13596707749027     
   6.05153528833106        2.98543017042015        3.09558331846973     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.593117062781     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.41999893623482       -1.51189030763579       0.339355092335053     
  0.219832828876505      -8.932467994249070E-002 -0.760772140078338     
  0.598620755392803      -0.251284698473715        1.13668872916524     
  0.205865993648855        1.00216617187870       0.726123016957351     
 -0.464058035653402       8.139726758846326E-002  2.182641094339514E-002
 -0.448713775806491       0.581330653971870       9.148071840719721E-002
   2.45228333592923      -0.969463260544809       0.494233369346545     
 -0.667491909289565      -0.350186414286154      -0.306010311139961     
 -8.699401966138223E-002  8.996359898846282E-002   1.05442571497737     
  -1.26054735614526       8.152378375767327E-002   1.44346396291081     
  -1.01164188404625       0.191477946823046       0.559933382453297     
 -0.710493422401547      -0.312697693022957      -9.035278684467692E-002
   1.10515301281805      -0.220438501803072       0.515139328654130     
  0.592908381675598       0.504456437872282       -1.10553394125983     
  0.288541627458596        1.49986215398796      -0.619056979557407     
   1.02981053357144        1.75914212200517       -1.22438979883715     
  -1.00418688491223      -0.911353263569514       6.404434052597216E-002
 -0.410912742758428       7.681529601822396E-002  0.314634493076428     
  0.796382089001050       0.423002906987439       2.916145966817173E-002
 -0.228131229098021      -0.380680052916290      -0.623917552093314     
 -0.184185855645474      -0.581176234861912       0.223992777560252     
  0.917351267490235       0.439913838400519       0.616817892768485     
 -3.334837005104573E-002 -0.163156029525550       -1.84433898202765     
 -0.317729696712725       -1.25879424103545      -1.846278993865240E-002
  0.221064419140276       7.094976002050862E-002  -1.49261292184312     
  0.525466256087362        1.12781263191071      -0.182384882107571     
  0.490439218461776      -3.672812083175371E-002  0.966346435389017     
  0.344455114266342       1.201116096570833E-002   1.04800756975568     
 -3.810586076908941E-003   1.37984138326017       -1.44418687957482     
 -0.520429366487796       -1.78643722350491       0.962527787444393     
  -1.43373285735141       0.650824093795109       4.685703257995148E-002
 -0.447418638232975      -0.356364333706201      -0.145237611833078     
 -0.591407206051581      -0.599443734742512      -0.246896105991210     
 -8.515082594449117E-002  7.677656156988139E-002  0.374865934767452     
  0.467681219011379       0.117479163715278      -0.219457447303053     
 -0.218704238647926       0.350809613592367      -0.356720127602077     
 -0.281910026598531      -0.396009028296811      -0.325215732743475     
  -1.36537025593172       0.400496339832127      -1.997569248691372E-002
  0.996294497125314       -1.21984747542325      -0.585455897061377     
 -0.910268637968520       0.474600082224844       0.565153225905086     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.22344638822781        23.5764865509091       0.616523654186321     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.1945045670971       -22.5969733503395       -24.2072758588668     
**************************************************
     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
--------------------------------------------------
  5.444365912886024E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05472855750725      -9.154657702132418E-002  0.136616987476522     
  3.353492039954688E-002   7.77401197951503       0.168565420581577     
 -2.835730198281855E-002 -3.099484884304432E-002   8.15440096913662     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.80554108166535        4.93728821750639        4.68806064647733     
   5.86025012406352        4.70753604422680        5.14907260485470     
   2.01577500350799        1.04296110270504        4.70745263709494     
   2.09713418643414        4.83224361897500       0.811384599047740     
   6.14498811046157       0.666427812417214        5.04436003688375     
   6.08743294314727        4.49422917451100       0.931089902896106     
   1.52692737839893        1.11150898464255       0.703289613458961     
   5.98463156210078       0.645862534094292        1.03727353774116     
   4.07089844992177        6.68698163910335        6.96990757873768     
  0.135426458240990        6.66829637184046        6.86574524495066     
   4.12335666088433        2.73088645750444        7.03444133983099     
 -9.082395140422311E-003   2.84247515819899        6.83964384447948     
   4.04135676304793        6.65791677216281        2.98652014172058     
   8.07031947970455        6.56279390976015        3.06088174819127     
   4.04911470355229        2.63331079652485        3.00888369998522     
   7.93219193795438        2.61550860371668        3.14789430211789     
   4.56076106757709        6.74633086610492        4.96636405461544     
   4.48339561031215        4.73948868027848        6.99397898002737     
   2.03416253783602        6.23546757937810        6.72317259379717     
   7.79826033112727        6.39083838824744        5.06459875510799     
   7.78010787938896        4.62856562645986        7.25174823235557     
   6.10623368522714        6.84056439791779        7.21905667631959     
   3.55959683862591        2.95563419640934        5.32001512914966     
   3.78212804764165       0.813346803506180        6.96136815850942     
   1.79475957826781        3.00532817281807        7.65655552753907     
  0.381971383463836        2.91497617248588        4.94164735598230     
  0.176562685665587       0.870609304089247        6.37277972028804     
   6.10257187336208        2.64200942568391        6.37356699622455     
   3.97413038769375        6.25555502449277        1.11897702583323     
   3.88306391676654        4.79126838513635        3.13135149315864     
   1.97132095832908        6.93581427134100        3.34910681888630     
  0.496316513260249        6.94496614986430       0.881695708199581     
  0.424738569413289        4.79134066466576        2.70716617672982     
   6.32726298475867        6.22942234064612        2.50506624769475     
   4.42984020725358        2.70534403939605       0.878696437976284     
   4.47643042439119       0.757675447062554        2.89609726851452     
   2.00925183185814        2.52589331427202        2.73977141788118     
   7.70925389177266        2.31786266217365       0.812912203026217     
   7.57983198176862       0.752672925671699        3.14901793313654     
   6.06734512254130        3.01335606578757        3.10729067137347     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.894308820963     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.37821000491407       -1.43638610530918       0.484483602487151     
  0.354901475981560      -0.231717306011048       -1.03269075684933     
  0.108949132947877      -9.892218320957917E-002  0.987582256008502     
  0.130978559215476       0.844624027179182       0.706914421460956     
 -0.309783606737572       0.278813443775155       0.264822485016415     
 -0.411979095873163       0.532992552794706       0.141600586654912     
   2.69120038532005      -0.486853312954664       0.641026807084787     
 -0.607229524140095      -0.289159419995991      -0.469960353678016     
  5.961917251762650E-002 -0.519307696020772        1.02392753475788     
  -1.22036848155857      -9.586585190873698E-002   1.07123648802954     
 -0.761120787280922       0.167121895693530        1.09538350972071     
 -0.738333017009834       3.317669997672758E-002 -0.205790815921193     
  0.658625727979334      -0.805965943024007       0.515992446260543     
  0.158204627599863       0.269089372030572      -0.643168239351452     
  0.294995639711973        2.05063030565762      -0.703391510878649     
  0.837895290814924        2.08994588008605       -1.04651363012319     
 -0.860641691759787      -0.285759114941431      -0.374175991528787     
 -0.617922401893847       0.319313910642706       0.941987658283123     
  0.800385816613751       0.457583045647083       1.247037545025827E-002
 -6.019453414872517E-002 -0.317744930724742      -0.827258536290703     
 -5.577122473055658E-002 -0.744393690009540       0.215399454945890     
  6.090541547202803E-002  0.656226700592332       0.622542169092457     
 -0.409543555832174      -0.497775141604949       -2.24045053670403     
 -0.348996887855313      -0.933168038932680      -5.128219177635492E-002
  0.163187124146874      -0.110872020387859       -1.52886131743296     
  0.497559388596354       0.759374366233024      -8.180173098172354E-002
  0.779258451072112       0.408108124492636       0.887331612894861     
  0.923640468943843      -0.376224859900966       0.855840066232312     
 -3.804557796377029E-003   1.18561034621098       -1.12806411676788     
 -0.679419996110215       -1.19788842691870       0.691571240196585     
 -0.681603825888013       0.672371112719501       3.836797960251983E-002
 -0.751365517827010      -0.691714806083108      -0.203651568335709     
 -0.138354636977486      -0.674500224298349      -0.288194608631852     
 -9.761319390488452E-002  0.625678477253444       0.375072786631666     
  0.202576304811771       0.158330748154693      -0.905742827286476     
 -0.291476522877495      -0.253036548753224       5.148492442837180E-002
 -8.247319193254475E-002 -0.586174486518919       3.509347117548734E-002
  -1.23004942761487       0.324404616283395      -1.609610090740641E-002
  0.722147945234437       -1.32069540291907      -0.559147967307486     
 -0.493254105322759       0.126903069427923       0.657185762301061     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.83330881212662        24.3217002131953       -3.93202114091075     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.6684777713139       -23.0880174957873       -27.2096886539217     
**************************************************
     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
--------------------------------------------------
  5.444365912886024E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05013040807681      -9.195531618326602E-002  0.139095253553917     
  3.351506045004629E-002   7.77542552879852       0.176096396455839     
 -2.835948753386689E-002 -3.099723767483437E-002   8.15502944428709     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.80798583275135        4.94672257206309        4.68650453186995     
   5.85409324039232        4.72054252838304        5.15034488960833     
   2.04363158347721        1.04669641892952        4.73026352214810     
   2.10621717562075        4.84555551030075       0.820770270860955     
   6.13988005853408       0.653554589473188        5.03357017087081     
   6.08580902715136        4.48451868576051       0.939708620513752     
   1.53856200657234        1.10329971301351       0.679921713165461     
   5.98236014905662       0.634307985888714        1.04281416053268     
   4.07134490876683        6.70836493322119        7.00543012371791     
  0.148151464118683        6.67187507068230        6.89445671155735     
   4.10747652822533        2.73993893839897        7.04895056377913     
   8.01512445103405        2.74711877374801        6.99563023608718     
   4.07704515008425        6.67619681085309        3.00631203851272     
  4.556228763659129E-002   6.66788987951466        2.90684305601552     
   4.04450224950892        2.62629356453627        3.02112467595825     
   7.95293312850498        2.61479315196462        3.13098708704953     
   4.51875721170924        6.73616860850636        4.99005246049452     
   4.47375107494500        4.74910837391859        6.95444067594338     
   2.11125898638760        6.24761727476282        6.74026588815644     
   7.75807167997901        6.37094589642380        5.07804420902836     
   7.78924467165080        4.64418536684228        7.30901148243349     
   6.11511967956299        6.82492974278098        7.25563083428499     
   3.62534542058903        2.95494869559740        5.31413225384161     
   3.75664853581404       0.789686260603959        6.99523392769036     
   1.77384149367518        3.02888138646085        7.60725369827982     
  0.388641912297271        2.96747677308919        4.94842846178516     
  0.142886760236509       0.833938562776124        6.35950603261839     
   6.08242030555260        2.65411823919326        6.45043464944079     
   3.95290325302571        6.30771159051086        1.11470980820921     
   3.90553381259801        4.76849311722531        3.20004352992182     
   1.91303855304566        6.96109019565488        3.38186988320894     
  0.549355628045537        6.96103619711080       0.915414639201953     
  0.386346367548018        4.79398024390542        2.69780795832761     
   6.34387651258853        6.18727154592277        2.51593853384014     
   4.43084388838760        2.72075078514757       0.922851497408027     
   4.49832332411597       0.768247568559331        2.84913741316388     
   1.94873599998263        2.53916871923312        2.70046646165730     
   7.67183559873551        2.31350477724789       0.812746910713623     
   7.60429580361080       0.742993092725803        3.15422374316755     
   6.07383507708874        3.04452012465244        3.12714536379513     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.118091934040     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.31303907334951       -1.38243461631151       0.680977781162938     
  0.466192382440986      -0.488949787820365       -1.16249783287248     
 -0.270390973491271       1.004379341635036E-002  0.965314804480550     
  1.636771500004072E-002  0.573632941711761       0.524203999906239     
 -0.141314709671481       0.400092603242619       0.447871112543066     
 -0.290342766630931       0.477615535085456       9.493572143179224E-002
   2.77040076770335       0.146515068132611       0.623759899103186     
 -0.516037996883957      -0.198765925860899      -0.738533398909304     
  0.199074913220545       -1.15641906634413       0.912541184352131     
  -1.27666659881922      -0.432331863348684       0.616599415186453     
 -0.611530384812751       0.129325383538205        1.23943438275756     
 -0.676627714127256       0.220821726574556      -0.131546799713830     
  0.275372390054426       -1.42218942694893       0.368111991239327     
 -0.476776150277363      -6.712978873823422E-002 -0.229370781993552     
  0.299553910258237        2.34963758010591      -0.678849576323429     
  0.387104093491034        2.18951155211241      -0.815069223724154     
 -0.635576697607020       0.287631339772223      -0.649428470702839     
 -0.734995887590181       0.347706668741570        1.43946150666177     
  2.733024230424351E-003  0.529557803463955       2.683272503735145E-002
  0.104829895610819      -0.243319630477443      -0.873221534543848     
  8.602503324954498E-002  0.728681393409356       0.258455462193033     
 -0.241726218549888       0.824766981963752       0.553604133584658     
 -0.647193035211051      -0.849917741724913       -2.32175198756038     
 -0.360127753578794      -0.203479688233575      -6.929971187314597E-002
  8.203774487190274E-002 -0.343339530203966       -1.32650494365389     
  0.410382345641527       0.263130881089895       5.899893127556968E-002
   1.12412524862064      -0.439611403975033       0.658905928985579     
   1.45595184723178      -0.650194909659259       0.570978639025882     
 -3.942333260547686E-003  0.942186211631405      -0.598077483231682     
 -0.809349061737428      -0.388754339229549       0.259611118938890     
  0.130022652513196       0.586890856475097      -9.560832732759185E-004
 -0.953467314882357      -0.967641360941977      -0.247926672665798     
  0.373793640536513      -0.596138871341431      -0.303550725450805     
 -0.220117733702458        1.10102076169486       0.362114902378393     
 -8.395793763478654E-002  0.174798586563551       -1.28271543941088     
 -0.387222568661852      -0.650104053602196       0.470044703871962     
  0.196557221785124      -0.679956900750592       0.224465075789088     
 -0.812078128299136       0.198535238074553      -0.122923267798821     
  0.441620822014306       -1.09192894928880      -0.489504092653540     
  8.991119007471467E-003 -0.242696167545472       0.692143579545214     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.16125318734845        27.7529378794570       -11.3175273168591     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.2070380601092       -17.7328312436423       -28.3606192437161     
**************************************************
     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
--------------------------------------------------
  5.381258803603343E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06483269256118       3.044169443350670E-002 -0.168868567355792     
  3.501035635711162E-002   7.93715133319422      -5.087569641821139E-002
 -2.734782633450189E-002 -2.989148064739356E-002   7.86411703415011     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.93381849557960        5.11497136066647        4.90914751771199     
   6.12427685044250        5.21924681063380        4.80094278332757     
   1.94541642873484        1.03130627354338        4.82419862823389     
   2.21135517797533        5.50087226413378       0.986855415960734     
   6.04034313987779        1.26247678104019        4.86300685441402     
   6.20969751396528        5.26601996276629       0.697865728014888     
   2.11012804513249        1.61961535102807        1.05730324515418     
   6.31780041743700        1.33517202611168       0.828630325209089     
   4.03008277217113        7.30549346910181        6.63310696624378     
  8.145166897740553E-003   7.18769382398168        6.88006244371684     
   3.91032259961103        3.27076893011124        6.88114449016197     
   8.03001269098189        3.24000563594186        6.71667555505655     
   4.07122569415049        7.28884763659057        2.79416447056851     
   8.03674731151510        7.22607832361528        2.88532542117404     
   4.19974490949660        3.39321541515231        2.94155222372789     
  0.227646776566820        3.29100059154532        2.98565861465906     
   4.30954935903119        6.90565985030893        4.80750106347530     
   4.62925507379453        5.22467564026298        7.04424382182380     
   1.95885760257754        6.66983618374872        6.70206303598722     
   7.91087753713650        7.42395766302228        4.77579988298263     
   7.63697489244318        5.23490490551893        6.48992021483201     
   6.13523612026958        7.55415345041597        6.84868816493686     
   3.89969851626112        3.77330713287782        4.85128068999592     
   3.48273717570134        1.29042949395662        6.47617196751816     
   2.17104141411584        3.67387860819076        7.23138982123187     
  0.421040145332739        3.02037066379067        4.93445540878201     
  0.303054708147737        1.22716954962222        7.04640264610416     
   5.76559521032392        3.25330529587829        6.70668316982716     
   3.81327050011718        7.47135646937879       0.865532903106736     
   4.21408999176363        5.28397551994370        2.48197851266814     
   1.96317936996409        7.01319672948969        3.37168774165062     
  0.361558101452247        6.93306686326915       0.881918160079570     
   7.86994371787179        5.29132852950560        3.02206936089187     
   6.23914538226224        7.41668908851406        2.53924589662421     
   4.30088194298819        2.94272794307321        1.08762256331553     
   3.88291501592685        1.33061196576315        3.12454857267082     
   2.08817041706571        3.53611719482423        2.68933450450295     
   7.83623631893691        3.37599996797656       0.914739786136868     
  0.261898453659490        1.30248416977881        2.55940801522426     
   5.99683803067263        2.97350345971806        3.18305907467624     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.636282986336     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.432349625347943       8.445873084401351E-002  3.468309716716807E-002
  -1.70242203374240      -0.226063262776024      -0.127336994514178     
 -0.158804388518735       0.424862510048831       2.216863600842923E-002
  0.356899246183795      -8.614178408980647E-002 -0.133877878904507     
 -0.683087106175321      -4.089688725563032E-003 -0.375499093186026     
  0.130765013056227       0.139619651468811        1.00845997543470     
  0.802473015161488      -0.605518399696055      -0.698217644714471     
 -0.492747332443534       0.319252280835132       0.904308986720136     
  3.592354951641617E-002  -1.18860125188688        2.12276798852763     
  0.865426090373964      -0.296036704511287       9.668954793724684E-002
   1.85518674671627       0.602861974298060      -0.387320275437570     
  0.476031386902319       0.222166638438320       0.274693549257536     
  0.537801194994095      -0.330507749585953       0.427758579304489     
   1.53614113028752      -5.773427511947656E-002  -1.92272857171312     
  -1.92971654049601      -0.775178569075962      -0.286235329352794     
  -2.29048547749770      -0.196801532767773      -0.248138239133457     
  0.266208859398949       0.759846671362144      -0.964913023005696     
  -2.10186815461408        1.31630269711067      -0.284208201105987     
 -0.545512284937567       0.598655190814947      -0.781626872867026     
 -0.606873556645810       0.750738049135207       0.364493855665434     
  0.737109894050328       0.393256320181453       0.226245727931481     
  0.720400936204972       0.684320613113792       0.393343066528937     
 -0.118553162622772      -0.306124563010323      -0.749776175118602     
  0.771934040026425       0.493859373319650       0.332512805758226     
  -1.24240090999441      -1.525514904126073E-002  0.178205491981631     
 -0.204391044412503      -7.810785839994801E-002 -0.718037138758504     
 -0.179396536898639      -0.374984078793352       0.322765416361241     
   2.10380146292500       -2.74902630877044      -0.716228478358655     
 -0.317634493708966       0.554745841201897      -0.279253135509796     
  0.627971585599446      -0.246950081436342       4.115634874730111E-002
 -0.553164779685147       1.125683714898735E-002 -0.636477957873507     
 -0.979439820566606       0.291626483469297       0.880707771798739     
  0.260400923992951      -0.846386241397530       0.296164094956457     
 -0.542360181399036       0.627412932883738      -6.670175080825198E-002
  0.144943535160938      -0.211793157511963      -0.810276641867175     
 -0.506504724617764       0.149880535151434       0.972523095114810     
   1.01084853985443       1.511255049854400E-002 -7.836900216544042E-002
 -7.469578946364300E-002  0.306345033876545      -0.257613198966988     
  7.735414760333469E-002 -0.532620957574277        1.02776324734850     
   1.48670459903500       0.355964559018954       0.544907052224039     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.13523158418291       -14.4398751634612        14.1767892601480     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.36078291789169        7.53758994472612        17.4319203368261     
**************************************************
     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
--------------------------------------------------
  5.381258803603343E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87740051577375      -4.482971936630054E-002 -7.227802641792236E-002
  3.526729259904576E-002   8.07069055503964       4.422652650087779E-002
 -2.804693746672495E-002 -3.065561694934676E-002   8.06515282012555     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.52705826944579        5.52485595971193        5.02878983495491     
   5.54807809209725        5.19075827393767        4.88231561823377     
   1.78801162694231        1.43709163947944        4.72300088751334     
   2.04340886368518        5.36062413625419       0.846104226565672     
   5.77133209428209        1.28953636319589        4.82820028111054     
   5.77568812719340        5.64503564464783       0.964829794368467     
   1.78509180520823        1.40186315955060       0.933063115285915     
   5.99387513885418        1.57573242257522       0.984214017694684     
   3.94760964857501        7.45644919644512        6.91341022201948     
   7.86896168631828        7.38403941485247        7.05040110939959     
   3.83470793477369        3.33047147393499        6.87070232224998     
   7.72403824755374        3.54135711913635        6.93617336571084     
   3.76902966627341        7.45252765503713        2.84747510796657     
   7.78934949860196        7.41084103305824        3.14134640737055     
   3.70967961608198        3.41782321693927        2.92897972486542     
   7.73805983871860        3.58925979215790        2.99365558855040     
   4.25680312207664        7.19329868507287        4.88559903385668     
   4.11658348075574        5.09296613924619        7.41498835409850     
   1.95917394362037        7.15553843109006        6.69235835531014     
   7.62528080143919        7.62900389441224        5.18822755856679     
   7.49559587872091        5.27449749208269        6.67504891307370     
   5.78671424969956        7.52899885951463        7.43620526214912     
   3.41898299773796        4.09962971387182        5.02251929804934     
   3.65785918326593        1.42995858790230        6.29608446376512     
   1.78871340229675        3.67054894871292        7.33716416473574     
  0.327379282695230        3.35792114582960        4.95212451780439     
   7.83078649775558        1.82225168159528        7.28789939876888     
   5.78742698891189        3.21838212929760        6.45524377186595     
   3.62205281121880        7.66909281342471       0.878422855494409     
   3.97713709149985        5.28177186495352        2.51103366521884     
   1.69111884954283        7.15509174101619        3.46536700720240     
  0.179987986710952        7.33559679865638       0.925663039617095     
   7.43336374691817        5.56769789420451        3.46797727070292     
   5.93508802396945        7.57011427435768        2.52564069780237     
   4.17020471787612        2.77078279175854       0.876301262288909     
   3.45142272405478        1.48080089151139        3.16639608655204     
   1.81835922465336        3.54845093072010        2.58860441681614     
   7.34684899053751        4.04041526403392       0.977747441784144     
   7.82675943163218        1.39820356227501        2.87566075892468     
   5.74318810837275        3.16074434528415        3.07617002378419     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.278525736598     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.594827112480526      -0.695062245098644       0.992970670019745     
  0.319872441729916       0.669888040869620       0.827987893744748     
 -0.378688764049633      -0.177833130170898        1.44223802978916     
 -0.330171206298781       0.725081613495710      -4.874851981378420E-002
 -0.248861875723077      -0.283112374136413       0.446200868073354     
  0.680674064507362       0.726319097839398      -0.241513286951856     
  0.722278300693936       0.375951643996691      -0.319946630095043     
  0.343175870593472       -1.09363303187852      -0.269973334604307     
 -0.817925758607455      -1.308458454857078E-002  0.164500011094514     
 -0.983869300801150      -0.128732618011156      -0.294025291128430     
  8.082368425171849E-005 -0.217665508952467       0.499226300857692     
 -0.274638521558343      -7.052053339472301E-002  5.345677907877290E-002
  0.685639179617619      -0.240823659439716       0.868654840933825     
  -2.16189824110749       0.624934919707121       -1.72165663482493     
  0.867590628722696      -0.223937305577024      -0.627631273100050     
 -0.286923516620856      -0.478812078776422      -0.973659385739451     
  0.147629335144674       0.268633587189346       0.395026577775410     
 -0.551761166478960       0.575736632717137      -8.720232068503959E-003
 -5.508918360055324E-002  0.464161969196018       0.753492113653522     
 -0.552783613336462        1.22368837260769      -0.580791861161084     
 -0.154284801296502        2.44865636961695      -0.561274317538468     
  0.677370017751919       0.668506491740964      -0.580228743192673     
  0.528205676666023       -1.50217991369377      -0.532984506747828     
 -5.546060557872406E-002   1.20194800757994       0.137011166077973     
   1.10452416044589      -0.299855460677596       0.304180442876143     
 -0.483303115041424      -0.496367639718803      -0.566366644479070     
  0.427743302221013       -3.82633819381065        1.12173314577363     
 -0.845838341260883      -0.564894804566080      -0.499445263334930     
  -1.00819985231358       7.892214297686601E-002 -0.207139664692933     
 -0.401804747331851       9.519627059559928E-002  0.100827893630841     
   1.74132037287628        1.17882314152649       -1.11564938119821     
   1.27183086014802       7.510906430084120E-002  0.470078039120315     
  0.145267370681124      -0.891104786091845      -0.676720350177216     
 -0.413921154063307       0.839578707414174       0.780585281117726     
  -1.72173168442500       0.778435371970266      -0.832024533641070     
  0.351646924885266      -7.251574876921188E-002  8.677368794979902E-002
 -0.262070611810657       0.143286552890923      -0.379923691376857     
   1.17005451531779       -1.41158847144011       0.850641289038880     
  0.668392564312533      -0.520851313607742      -0.515284426450768     
 -0.409274943018116       1.246139614019892E-002   1.26915126322565     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.62390739644150        2.92144165576307       -17.1672610667211     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.70275032835273       -2.56074873035360        3.42349377045429     
**************************************************
     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
--------------------------------------------------
  5.381258803603343E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87570597069547      -5.332901234892042E-002 -8.565775629357109E-002
  3.535657705466099E-002   8.08164723454049       3.232251150256761E-002
 -2.802455598552639E-002 -3.063115373959221E-002   8.05871682095782     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.51658236939124        5.52262228823749        5.01364477352036     
   5.54360529814551        5.19383942032746        4.85357687060997     
   1.77616485063719        1.44758586557311        4.69576283442223     
   2.04957474669711        5.37877198410571       0.845098265544107     
   5.76943137437305        1.28457082704172        4.82105617173938     
   5.77233459823603        5.64045612965460       0.935788281646948     
   1.78122505612258        1.40316074429004       0.930191482604845     
   5.98393570344910        1.57027295359734       0.976344884242473     
   3.94139296057795        7.46912194126272        6.88373178369114     
   7.84902671010542        7.39711522017996        7.00315104657988     
   3.82691751454840        3.32125261553907        6.87333001921731     
   7.70057597360094        3.53717788125625        6.90234155691336     
   3.75366153095626        7.46280008529506        2.85742541060159     
   7.78618457449599        7.41623168315058        3.13658473462043     
   3.69895314993493        3.42165636293232        2.91413578705206     
   7.76042302037035        3.58958146293599        2.95472541006766     
   4.26885834593886        7.26141137723932        4.85434832555344     
   4.04132872239238        5.09124588863681        7.40268242849019     
   1.94918053870736        7.17357920859288        6.67358081543729     
   7.63450594204987        7.66045366847717        5.13818164255815     
   7.54084139025564        5.27682224570697        6.61666003259552     
   5.74948197719097        7.53843341739605        7.42305802974303     
   3.45548597221130        4.06108343784938        5.01921013230117     
   3.64157538757315        1.38996825260739        6.20780963764520     
   1.76351636904663        3.69920433200393        7.34762888846190     
  0.335851907913209        3.36157403636925        4.90610053301008     
   7.81556045916874        1.82123968995898        7.28710871967687     
   5.76978686877272        3.18381280430851        6.39022007935337     
   3.66952246255490        7.65266473042201       0.883678677693346     
   3.97794362445547        5.26764817495841        2.50238236310271     
   1.71101890191068        7.13944707731415        3.44007451897383     
  0.183602643151502        7.32959024536277       0.934230249140101     
   7.43026089580534        5.56131230469404        3.44051144580423     
   5.95131418880556        7.60872740953088        2.45805364586539     
   4.22722139058005        2.76342282275469       0.817581161627002     
   3.46140599116001        1.40838816011857        3.15372271519586     
   1.85164411617961        3.55151955599953        2.60120476917051     
   7.33407426159645        4.03772313763578       0.960446086846484     
   7.85033883004742        1.45067454446437        2.82418474102819     
   5.74992200933532        3.17858109534089        3.04118867020614     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.038242521368     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.893327088139719      -0.748690688974214        1.12815849690189     
  0.250040235082426       0.518791622856470       0.720085638269873     
 -0.180857795700069      -0.224258469165205        1.45188388518449     
 -0.517988170757248       0.882644259758144      -9.243612430761215E-002
 -0.479360831483693      -8.896813443794917E-002  0.202705526327419     
  0.540092818332480       0.830853813449915      -6.002927979460204E-002
  0.590350814594714       0.247201171408192      -0.336190104455981     
  0.842702873689907       -1.36608022495290      -0.175653898508697     
  -1.06682624396062       3.877790475617375E-002  0.230292603536856     
 -0.714646658775045      -0.200447928737707       0.350837815260072     
 -8.742709406908049E-002 -0.324834102551013       2.971932358449886E-002
 -0.149198409581582      -0.254122259481151       0.204469993532472     
  0.925598189074360      -0.316878668239108       0.534951656062134     
  -1.85166053161800       0.612668920080814       -2.28060225816872     
   1.52951141868447      -0.675669937437386      -0.319750544353999     
 -0.703122022600820      -0.465986669730012      -0.885627542004357     
  0.279019378634038      -0.326687532602568       0.246150825142946     
 -3.700433832066870E-002  0.575295897253310       1.471421513200667E-002
 -4.617814369582880E-002  0.448023471419102       0.735097340945771     
 -0.603287640847216        1.12016498999044      -0.450819573317838     
 -0.538141490275084        2.53610146141672      -0.562142794480197     
   1.17340632268031       0.511686690429752      -0.825805815404212     
  0.166341287163229       -1.24244804217213      -0.370292511075981     
  4.490450883082488E-002   1.63877952863807       0.698972097435986     
   1.27727801948291      -0.640893341642959       0.149184088809486     
 -0.485060963923542      -0.396198015174831      -0.604659434116464     
  0.503203614703414       -3.81704677474349        1.00777423083258     
 -0.746724340437971      -0.124439988155727      -0.268249642276888     
  -1.34194569922473       0.130204340155676      -0.163390770741848     
 -0.275610216983292       0.543268576809169       0.123405025093956     
   1.21776658821207        1.16319699309287       -1.06094694981488     
   1.24065194246815       0.145823480155863      -6.226024175037819E-002
  8.226994721252519E-002 -0.890286066641394      -0.635078297552256     
 -0.305129014340978       0.507899357866705        1.20154563868893     
  -2.41936860941973        1.02476656143756       -1.00728639977961     
  0.241228997340806       0.584416444990735      -0.200425401925776     
 -0.537717047555795       0.116728651495089      -0.585220467824650     
   1.25602633039470       -1.25014254614508        1.03822058601067     
  0.689619126134180      -0.775344338180103      -0.509592783938081     
 -0.623344022806846      -3.302232550218721E-002   1.38656851800607     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.65169802700520        1.89902798726291       -15.2784065226179     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.76809971191715      -0.367108930167562        1.66247416558416     
**************************************************
     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
--------------------------------------------------
  5.381258803603343E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86730797214795      -8.871458651165726E-002 -0.153262524055063     
  3.572103435015558E-002   8.12079831789853      -2.333770422268332E-002
 -2.795545430991680E-002 -3.055562483378188E-002   8.03884600352835     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.49648010548940        5.49643093586847        4.96542176458776     
   5.52399848326273        5.21046318674979        4.73895902293918     
   1.73086639455680        1.48353203372069        4.62386448560691     
   2.06685388975758        5.45821600367353       0.826521443756096     
   5.74418941494198        1.26740955314258        4.78142494747809     
   5.76881936268407        5.63303755348205       0.804889279313627     
   1.77826645575038        1.41132788451395       0.905029613785758     
   5.96777644329619        1.51987692903459       0.935120451407333     
   3.87029594311642        7.52504695534501        6.76758625579616     
   7.75582290383544        7.44756625342555        6.83066598879966     
   3.79100107821966        3.25832600488553        6.85780327514003     
   7.61682020651376        3.50072057275561        6.76888580480430     
   3.73958847399084        7.47395053231027        2.89005391699693     
   7.71470100854144        7.44502635055837        2.99396373576375     
   3.72611854549818        3.40033847381189        2.84369607016050     
   7.80570711570898        3.57017653083646        2.73853850688688     
   4.38351454424278        7.39613668563955        4.73694501105735     
   3.81212719528192        5.18970145930061        7.34823627036208     
   1.93200762905635        7.30876235840746        6.64826095497834     
   7.61388235495457        7.92196585262424        4.89631275249097     
   7.60357403068944        5.47371406485086        6.35024166763791     
   5.76130705443436        7.61448956873784        7.20327263727147     
   3.54197613478932        3.82605853012562        4.97516226892137     
   3.57095839793643        1.44518097381616        6.03500309116502     
   1.72698060354039        3.70475308033259        7.35524849994417     
  0.307250999552401        3.33703607031838        4.74523941624541     
   7.79772421959954        1.45725365065095        7.32222243249762     
   5.76079006463308        3.10753690921148        6.15446185197579     
   3.68269395190030        7.62055619797870       0.882673699139813     
   3.95970400668070        5.34151424800585        2.49645755250945     
   1.87078027304842        7.19105151225230        3.25438298020614     
  0.332455948263447        7.33261782532759       0.879231621919731     
   7.42514651014189        5.42698743141138        3.24567997863657     
   5.95858012419822        7.77050899297348        2.37334487562644     
   4.16396515538928        2.83372103162955       0.439122853864213     
   3.53134297337065        1.28331409544214        3.04343653076938     
   1.87761267919147        3.55680380122280        2.54029512461102     
   7.40522127016398        3.91946327254273       0.915283647561490     
  0.154917567775295        1.59552628842742        2.67983180696493     
   5.67618891992909        3.25264674324257        3.06708017191541     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.404643751259     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.58425599175751      -0.262912342099340       0.317117821010041     
 -1.614210994960431E-002 -0.378821246320995       0.231216706342378     
  0.525072100602179      -0.269926029908378       0.960824220239013     
 -0.740905921973910        1.08604593229809       0.191822097823300     
  -1.01123002404713       0.414073399638192      -0.470462185964498     
 -6.814899053763626E-002  0.887664574184969       0.294530704458672     
  0.732386846532831      -0.226103928689601      -0.429751631746904     
  0.216679625072629      -0.811701612943630      -0.237354638301742     
 -0.573647215962361       0.189576194744059       0.646437847044068     
  0.614997660331965       0.716661889803917       0.597688193399005     
  -1.06274025008685        1.29135879626007       -4.11794968076835     
   1.14720318335518       -1.21848011096630       0.389944784201041     
   1.54400151751876      -0.155279443646276       -1.12278541665306     
   1.05169275800761      -0.163752938367426       -2.35491682599381     
   1.06046918233119      -0.397082434562298       0.391947219124170     
  -1.06599824331171      -0.943430001108258       0.291884730918334     
 -0.324773265262530       -1.27316475148151       0.218031298393834     
   1.61325816008618       0.493208304340994      -0.335798266111950     
  0.233131874382615       1.610403760731108E-002 -0.300669806077171     
  9.699047399436489E-002 -0.169685825158532       0.184940050005001     
  -1.15118362293610       -1.45296833888694       0.291007184122343     
 -0.188273820945596       2.678064969038752E-002 -0.133268652153954     
 -0.804227063251869       0.599729199793306      -0.570348334283302     
  0.406620827317868       0.119079558438640        1.67712134533504     
 -0.956355103695567      -0.937028537071877      -0.633143648543036     
 -0.239430845154690       3.716382194942935E-002  0.406305542661433     
 -0.243302615221600        1.01564490900661      -0.379490801965621     
   1.02970826924055        1.25056231734444        1.40174311110535     
 -0.725049310999650       0.185985057169152      -9.738042154830030E-002
  0.601378817891556       0.413533702241885      -2.065128589492096E-002
  -2.08523431048861       0.133069010502927       0.476344991308779     
 -0.398858635017053      -0.230795646372631      -0.243335189003597     
  1.796826491278403E-002  0.568861125414374      -0.305898738802351     
 -0.133824280762214      -0.457154732500434       0.765681187495719     
 -6.407338869961243E-002 -0.870482353763672        3.43605293324471     
  1.309780727957527E-002   1.56238554088850      -0.244949746260163     
  0.259829646629970       0.238246607637939      -0.447565116157994     
 -0.371979591028781      -9.930558999528848E-002 -0.368458230706801     
 -0.520454534584149      -0.454287548411279      -0.307645007758029     
  4.769269518730368E-003 -0.500936145612061      -2.420560922455137E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.29974030012445       -31.5136005546258       -1.05186185393357     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.65974698009021        6.92770104759713        1.07428526407653     
**************************************************
     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
--------------------------------------------------
  5.381258803603343E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86513853494113      -9.677128263122091E-002 -0.172255976859254     
  3.581164387676555E-002   8.12964662786208      -3.829824119106011E-002
 -2.794161502362092E-002 -3.054049833877172E-002   8.03486639045875     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.49849195335149        5.48742290936796        4.95831661493432     
   5.51886232919489        5.21510307436503        4.71190271660267     
   1.72243177130376        1.48968426017317        4.61471948905834     
   2.06936306520938        5.48007644295146       0.820498460334223     
   5.73450922250318        1.26670901794148        4.77131942144503     
   5.76915095403382        5.63463447499515       0.769663791928753     
   1.77972215469341        1.41177407824504       0.897104849967624     
   5.96478682324163        1.49980440875368       0.922677280195689     
   3.84474647697608        7.54412556460332        6.74339167600718     
   7.73306256341457        7.46754238836993        6.79618330410369     
   3.77689910272493        3.24990961804101        6.82582719922575     
   7.60234546561559        3.48177205713090        6.73579440427024     
   3.74628273952958        7.47438857476753        2.89157004790599     
   7.69904610163579        7.45046289040352        2.92896246137977     
   3.74857685722076        3.38812185696809        2.82523685593629     
   7.80919262731476        3.55717080677430        2.67762257049618     
   4.41653001878658        7.38418185558702        4.70771126366784     
   3.80690138656433        5.24114932599067        7.32281177160989     
   1.93347281703338        7.34869113057006        6.63831303558464     
   7.60803127778120        8.00239146145491        4.83851965298089     
   7.57719554965585        5.51503537029567        6.29002075089354     
   5.78187307084366        7.63610486216262        7.12318109110349     
   3.53310220992975        3.78055310995193        4.95010383623686     
   3.56202262135684        1.48126816979987        6.05302368576214     
   1.70389430837271        3.66643706367380        7.33777867393118     
  0.291735515960214        3.32249751175088        4.72467701270361     
   7.79512384410623        1.34907342037505        7.32107898641082     
   5.78358875466535        3.13231418817945        6.12742853188490     
   3.64565378725256        7.62330585450939       0.880108061594265     
   3.96506796854933        5.39231375254270        2.50511931901415     
   1.88283546529398        7.21457710316920        3.21440245727826     
  0.374227467180028        7.33067247439495       0.846440171236843     
   7.42182963020759        5.39753976811297        3.18620168817093     
   5.94882897467401        7.80076404909291        2.38528380856557     
   4.11601710809590        2.84605337132322       0.383185552125951     
   3.55489978875416        1.29867046983012        3.00530508011438     
   1.86941601163106        3.55923928524778        2.50087432688121     
   7.42934221637747        3.88333083708420       0.894744887577960     
  0.201658081964807        1.59374921501896        2.59967199415778     
   5.64118900248567        3.25656590676898        3.09218004341637     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.161331265816     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.46829377727884      -0.193010231701946       0.121224516900702     
 -1.405548858113427E-003 -0.438247387675013       0.205156843909626     
  0.732010375654885      -0.247041512136373       0.795593962784327     
 -0.606832376607889       0.826404298997396       0.124573494390340     
  -1.14847257492908       0.539768783733547      -0.459213798026467     
 -0.228182138984068       0.826519051802710       0.273129390608586     
   1.20558501375465      -0.203071301884368      -0.588919077906566     
 -0.131875477158321      -0.602876457858188      -0.340073695235769     
 -0.185576077033467       0.118189125349020       0.705447389516578     
  0.963999067588648       0.614067440367652       0.303359160424040     
  -1.20132445025258        1.84409930118507       -4.78780986733182     
   1.40980210624625       -1.00717412856868       0.271706646883982     
   1.45937963822727       7.302183612289762E-002  -1.47036066526462     
   1.59391947228964      -0.252959135259885       -1.76924392699405     
  0.206908582370297      -0.136107066785488       0.327590282813810     
 -0.850901376642002       -1.01148354235353       0.948077186379721     
 -0.631641649768415       -1.01355900626488       0.332221686412974     
   1.52418743732237       0.291283825100628      -0.391597006244553     
 -3.884211247597039E-002 -0.133387792658356      -0.569219718575261     
  0.326347396028687      -0.562224443497549       0.132007203531427     
 -0.879176015945981       -1.12637141281673       0.401412529764665     
 -0.687266962165901      -1.829454466439617E-002  0.280239511300075     
 -0.861888558222313       0.949225340779457      -0.723993901533232     
  0.365587816765208      -0.657054692765605        1.32207128848623     
  -1.18027788255647      -0.502447458868312      -0.640603685646864     
 -0.196722129062306       0.124711707820381       0.545476271099341     
 -0.466703027205685        1.14402148997709      -0.538779261993212     
   1.00074008825384        1.11761476244694        1.49819450914455     
 -0.356809398356011       0.157875954092809      -0.143695966220775     
  0.702891581242713       1.726747801296518E-003 -0.121489563381475     
  -2.18736041452529      -2.419321474057037E-002  0.732818259445530     
 -0.878045853358851      -0.438215345608143      -4.502367285103664E-002
  3.625296814870404E-002  0.811036355386528      -0.231687738293923     
 -0.332853516664356      -0.423164442266153       0.294672178146979     
  0.693751472138740       -1.28240247388018        4.85532019630146     
 -4.333588529498170E-002   1.24065140779484       8.682737593013886E-003
  0.811189405387490       0.358342576402824      -0.241395260889798     
 -0.890920384856613       0.106214348878203       -1.12699010395980     
  -1.00829283902855      -0.322285931295553       0.129868626175580     
  0.499269533499654      -0.564360190066432      -0.401896694392251     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.21798752191319       -33.8122911535762        4.64836830642006     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.53315958928708        3.60977948203230        4.17501335877982     
**************************************************
     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
--------------------------------------------------
  5.484065871179425E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83729919218396      -0.189110943249010      -2.464930925580945E-002
  3.475005023226790E-002   7.90022169541965      -2.249241818569876E-002
 -2.869664487329169E-002 -3.136575442527090E-002   8.25198211391762     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.91172692812119        5.71054163071136        4.89611888276327     
   5.58340228868602        5.12224653141569        4.69980410631350     
   1.76072871388689        1.74931383372792        4.73220840241004     
   1.99624068953058        5.25719353662169       0.763435573398226     
   5.77290952325377        1.28969792281249        5.13471131271597     
   5.83472229940192        5.55954284610750       0.693498847654118     
   1.76346373644920        1.53959498393013       0.743855541560859     
   5.79661096681191        1.68223725148490       0.738322946215284     
   3.83358710260607        7.53694986881977        6.80225560846191     
   7.74793488223742        7.28247608196458        6.75626944595101     
   3.73375136801831        3.46205284023317        6.88768890041172     
   7.71686145053718        3.36944464607004        6.92570152245982     
   3.89870802309138        7.35265645841003        2.67897686096668     
   7.72877266259295        7.25485117371058        2.81691170385324     
   3.70727444249276        3.42932418386208        2.77962238950053     
   7.53389091678178        3.36142468334822        2.79171888159546     
   4.18164195097967        6.96194764970490        4.95435437520997     
   3.88872084776764        5.59042887039664        7.30071014150729     
   1.84209024138775        7.39782758183629        6.48918742959007     
   7.55339383734958      -0.166449907425769        4.89900880630313     
   7.67053977139140        5.52831489199839        6.26929792907190     
   5.86005756889375      -0.101140803394709        6.96804690976469     
   3.42999191819709        3.90385979818768        4.77656857202721     
   3.61397442547719        1.50840956871553        6.44567615521843     
   1.75465197870191        3.55848130224969        7.20591912536149     
   7.69460583528474        3.17205667321734        4.81631171049882     
  0.182421852700562        1.40278745175856        7.43055110131398     
   5.67809040149304        3.40993465995731        6.98200323663642     
   3.65424351140094        7.79199512886986       0.468840069065571     
   3.99809460563581        5.43985641687820        2.25787487431978     
   1.86506729447766        7.15996995420103        2.88221252068029     
  0.350494564253689        6.96613425231400       0.259189811683870     
   7.26327331244330        5.30746304230843        3.13484371124235     
   5.75836633629493        7.48232319869269        2.33745274157792     
   3.89131758550109        3.08874103167502       0.802424974250227     
   3.62161841298544        1.43932833172025        3.29503726591547     
   1.79741518267583        3.64352090885859        2.54365178765836     
   7.22356078843260        3.60605630746541       0.902740623622867     
  6.229808443179652E-002   1.47306825828741        2.40149095044991     
   5.61675842042046        3.22318790837665        3.18874767500198     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.316087603263     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.23834596891518      -0.167504254343787      -5.711666655665134E-002
   1.20507136784918       0.155750749250054        1.37655179987622     
 -3.500193250974675E-002 -0.633599045747553       0.497652740651504     
  0.154800850131601        1.55948503785235      -0.479214753619855     
 -0.697212287806555        1.04178617137037       -1.62019544762866     
 -0.205293184175707       0.152130379032472      -0.738198571964321     
   1.23210730376944      -0.907793970400702      -8.345336079605265E-003
 -0.343641209385469       -1.10582704140903      -2.775405625959144E-002
 -0.588423823123983       -1.42524815664796        1.44004035434474     
   1.72609541326353       0.553965351741535       0.558188681661333     
 -5.282043762578235E-002  0.433253568263675       0.803464533299227     
  -1.05271898210011       0.437779640243042      -0.381938312609543     
  -1.11655085397135       0.910736025526377       0.136599685291114     
 -0.446876473107058       0.118410699240508      -0.230817627982541     
  0.559946462846997      -0.471464044585655       0.194120035571289     
  0.797433998090572       1.851306969922039E-002  0.952279802755435     
 -0.458372760078257       0.567973703758402      -0.680115343421278     
  5.028547127086985E-002 -0.864337948202636       4.197403754872560E-002
 -0.196523767257712       0.194840822799365      -0.837846729792683     
  0.221915934236077       0.605485903966714      -0.523497317770843     
 -0.823837965011232       -1.15406002454901      -0.194350267909199     
 -7.074945829122543E-002 -0.645817362792522        1.24413671235338     
  0.108009233081139      -0.341361619583310       0.211580592377988     
  0.227019939725919       0.331871655492945      -0.431113746954563     
   1.82213845726017       0.377663479135726       0.146736550880164     
  0.618550373020689       -1.06602613634977      -0.551213481281535     
  -1.32655960761237       0.895728559314941       -1.01545592143570     
 -0.376482990063716      -0.514583371768307      -0.919029197847127     
  2.507778871099730E-002  0.600818880121933       0.399899976596808     
  0.109891483265199       0.598056390540264       0.352799914953945     
  0.795671482246072      -0.165820328897222       0.166842659950446     
 -0.940183375899991      -0.441611500639932        1.86548070679758     
   1.07174644448380       0.941184033156600       -1.03056486309024     
  0.222754087866720       0.371402925707327      -7.993315133245846E-002
 -0.161074459977796       0.176541281662534      -2.116156156255709E-003
 -0.101529012742394       -1.04586136616227      -0.372095731055629     
 -0.688709055650431      -0.175197998230547       5.618447180502589E-002
  0.625276317269174       0.286707028486082      -0.102581390411426     
 -0.308327977295824       0.329017996146252       0.419213062115559     
 -0.333479855137026      -0.559135696565358      -0.564701665687414     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.74560713745748       -5.34585730010773       -22.2685383323713     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.6330478638070       0.605115942950660        4.22592491541892     
**************************************************
     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
--------------------------------------------------
  5.484065871179425E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84400845211735      -0.188449198280104      -2.827484537637444E-002
  3.473814001955911E-002   7.89745956504274      -2.255371071459126E-002
 -2.870952433875903E-002 -3.137983182535540E-002   8.25568572174863     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.92371264867657        5.71251736840430        4.88447735867858     
   5.57981031047633        5.12796004115027        4.70925207593903     
   1.75793264777791        1.74774748831976        4.73396967995060     
   1.99793144040314        5.23931996090534       0.764789841380143     
   5.79033209500361        1.30173392537227        5.13123193066666     
   5.84607667192018        5.56402969565365       0.684971835078881     
   1.75751352771281        1.54147412134664       0.743615510086843     
   5.79698463291976        1.67403945487753       0.725084541538147     
   3.86991916225946        7.52752525703377        6.79877828926178     
   7.75082527214754        7.28735580571559        6.77185764511819     
   3.72619148006260        3.49497087127332        6.88297526587942     
   7.71448058017964        3.35571555699678        6.92543144513746     
   3.89915008639768        7.32810500514508        2.67203009217354     
   7.75382880787443        7.26437352524297        2.77926347235065     
   3.70094030693335        3.41040434022189        2.79185231936850     
   7.53649873391814        3.36221783585123        2.80504928275958     
   4.19488680208279        6.95592228386794        4.93338248910808     
   3.89586401597512        5.61184384022987        7.26765471197539     
   1.85302679212703        7.42015490605135        6.45225651167732     
   7.56427888127451      -0.184783837122730        4.89499124061990     
   7.66403842145520        5.53292430255177        6.25580577712190     
   5.85687448794888      -0.121914326611791        6.98124549052403     
   3.43415202924211        3.89309915385610        4.77443880320671     
   3.61977423670353        1.46565290276509        6.40974914009352     
   1.79675161085973        3.58063722408885        7.18743108734359     
   7.66535456100643        3.15983489302259        4.80804447232781     
  0.166152936318837        1.38726085935724        7.44256488325638     
   5.72540283263022        3.41678301714797        6.93155570001757     
   3.60886223553949        7.79811668258429       0.512069863686598     
   4.03987208706733        5.44833775885300        2.29387023532410     
   1.85774265026048        7.14320706054896        2.87870011331558     
  0.370600174555104        6.96511806241940       0.232335846116672     
   7.27391044120730        5.33033009354057        3.11109986300648     
   5.82542740499812        7.50958664493103        2.36818154359912     
   3.92531481158157        3.05431511521866       0.811093169601904     
   3.60822260799470        1.40885455729757        3.25803012551683     
   1.75479897465535        3.67600436644633        2.57835330056045     
   7.17780438257213        3.65850619369636       0.883186721577005     
  1.700032211126125E-002   1.50148644057360        2.38347644630307     
   5.64918336442831        3.20744522490069        3.20604523070490     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.302517358636     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.46538940266980      -0.112014463446603       5.638647141082981E-002
   1.57898855649914       8.323734390484468E-002   1.14978751725132     
  9.061298843461080E-002 -0.774620270803995       0.550705085311424     
  0.118537348354666        1.74505365212974      -0.415349683478554     
 -0.682398441344827       0.927073031992504       -1.74628903809319     
 -0.183158869131084       0.268371253493857      -0.618817124427019     
   1.36014290869246      -0.980260723346220       4.508624722981547E-002
 -0.236991581347058       -1.03022383324617       0.165670346359717     
  -1.22627759069637       -1.29595397673132        1.38647094726712     
   1.82371799825782       0.182621974669008      -0.354423095059379     
  0.570895979855895      -7.346844491448434E-002  0.545143487555124     
 -0.456489795374267       0.635939672919388      -0.372012501297688     
 -0.628655175349327        1.40734403248598       0.190733448510769     
 -0.693369883736105       6.651838332945924E-003  7.488264402178915E-002
  0.770606327577351      -0.389553762744775       0.116711269663181     
  0.515378543088659       0.301206085611080       0.618422292104902     
 -0.529470505920513       0.623434704593869      -0.571391489119460     
  0.120798032742322      -0.533837928957833       0.211226363956225     
 -3.687094213172091E-002  0.169077612976136      -0.665378975737499     
  0.153554164884435       0.854703497162025      -0.443423457233124     
 -0.656692500692240       -1.07848051559422      -6.175297361111217E-002
 -0.185790445526398      -0.559951914954702        1.24773558196594     
  9.327076601985490E-002 -0.426995580736795       0.225657128907895     
  0.375737145482978       0.368870548400164      -0.255206374531599     
  0.530853167182164       0.244257859876317       0.287061263636663     
  0.922664007692137       -1.07609190811375      -0.342425357311401     
  -1.22101327733556        1.25339441855787      -0.962644462998056     
 -0.821328880137677      -0.587231136797571      -0.762745678103190     
  0.274618414904728       0.394981549570656       4.933181468165704E-002
 -9.545456750506676E-002  0.332921766900512       0.101499114816143     
  0.638138702173939      -0.129397295033624       8.171337790470228E-002
 -0.762483380085285      -0.576257618888429        2.30124397949751     
  0.997366739709909       0.785202358359809      -0.894273090508969     
 -0.418334676186076       0.210183649102388      -0.353923166882507     
 -0.541363606661393       0.557258456748291      -8.079289004646477E-002
 -0.207152322259697      -0.920387166414972      -0.214336347222142     
 -0.520694178523704      -0.257310191911188      -0.123891600734211     
  0.980275256367897      -0.129141987659128       0.132052718659797     
  0.108197367244385       0.118168524010506       0.344087124465462     
 -0.482409300549432      -0.550429796924932      -0.626551492645348     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.98564940165964       -4.19846703422715       -26.6337546726998     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.2195336904553        1.41482098854403        5.79463514775004     
**************************************************
     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
--------------------------------------------------
  5.484065871179425E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85958978792297       2.949212599668918E-002 -0.187660993040712     
  3.445233535721879E-002   8.05094847950149       0.254669332055478     
 -2.769771429033195E-002 -3.027391210249056E-002   7.96473050892164     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.82806166302248       0.562409909786131        4.34791413378323     
   5.68632862398814       0.816927342551127        4.53814082145157     
   1.87679504010699        4.57934243292283        4.38966834651645     
   1.79335337772590       0.406703940138241       0.301938763360609     
   5.76968999531032        4.75167450609306        4.87825907471053     
   5.67461938446127       0.753621064092157       0.520931138711944     
   1.95053852109493        4.38236218119603       0.615013590512055     
   5.93673987007988        4.82430180415504       0.655823164896792     
   3.87625990963735        2.42252880349370        6.47899663590947     
   7.70530034858070        2.58219275948318        6.41212363658684     
   3.76942250593165        6.43412032066125        6.69511111377574     
   7.66653522683948        6.58587830978391        6.46376139467764     
   3.72961773156650        2.53383961457558        2.51167887861867     
   7.67859143449437        2.60778586335398        2.51456209339066     
   3.83718566621779        6.68531567605387        2.66016034012671     
   7.72260315096953        6.48895858123448        2.67420837757392     
   4.16896552963932        2.74398786329141        4.37990275272498     
   3.63129071244870       0.628122441254357        6.29267342070190     
   1.82463737020134        2.62525893532085        6.31636433381146     
   7.36111893617798        3.29656015454077        4.54372514872246     
  9.477359784540328E-002  0.359742594756649        6.15490700655784     
   5.79681891140697        2.28982037067348        6.48184369131788     
   3.40862463703354        6.48948992131248        4.47564617777086     
   4.21232022205081        4.36751534024779        6.55783807931282     
   1.72606761726444        6.30392312268324        7.16860552908206     
  0.173721300075867        6.13247475415704        4.73541333746147     
   7.48224384561953        4.46858548390263        6.91891645230014     
   5.75292402010942        6.74538271649913        6.33337111821876     
   3.54186833918901        2.32805614794193       0.547302803008821     
   4.03320187079801       0.438268805676821        2.54232993145858     
   1.70094483660646        2.36200876303026        2.91057728357965     
   7.85407366773267        2.08769152699010       0.296207439443023     
   7.27286295523179       0.491050050532939        2.90480823777330     
   5.65638268375280        2.80409988327586        2.25736095456504     
   4.14805410760245        6.49384332977157       0.712439598094836     
   3.42996493472517        4.81887657002950        2.54441648219595     
   2.11788076170426        7.01506597409232        2.45528353106063     
   7.20543027857597        6.85838311644124       0.898446820805329     
  0.311354353427506        4.51574789463137        2.36396054219949     
   5.73079239954243        6.25710608807339        2.90448213043668     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.870494488088     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.103262155182730       -1.16482258812566       0.583073701968510     
  0.108090481166264      -0.850767016994335      -0.535085054808265     
  0.443246520827257      -0.924333846326197       0.646552103889882     
 -8.909361001386443E-002  0.172337416453179      -0.135580572897513     
 -0.859855673137834       9.736773030044724E-002  -1.79931925039193     
  0.500059357339865      -0.496985914818538       0.780702467494678     
 -0.109950887028835       0.212924292600188      -0.456372255223752     
 -0.812116570115929      -0.268290178357419       0.842961928779688     
  -1.32714404634043        2.41750863764488      -0.304806990982141     
  0.504639176362151      -0.126287378362312      -0.820613253276981     
  0.166050943121391       0.708352655009319      -0.627084815708374     
  0.919771084798263      -0.574990340545594       0.710705403093699     
  0.903307489021343       0.548800786509187       0.118377061368191     
  -1.48394240104107      -0.318754621050237      -0.138999784027243     
   1.68027779355376       -2.21277030766126      -0.117993293263060     
 -0.870920666320236        1.31914560844834       5.417257888408475E-002
  -1.04120290701905      -0.582222558486042       0.319389381561103     
 -0.339948449187674       -2.39399310244809      -4.043280218865457E-002
 -5.008390003086866E-002  0.427017919325626      -0.206240062092733     
   1.67110797581882       -2.32964571712736       0.221985439007252     
  0.193177457649988      -0.180305920006583      -9.210117738081725E-002
  1.644863105961979E-002 -0.971648185049452       0.836658991451945     
  0.123854858972659       0.333306122047641        2.52697088427800     
  -1.37008280809111        1.15719219776487        1.46894896268520     
  0.621633939038661       0.214073283630976      -0.196101269628477     
  0.193859528480099       0.323395539375635      -1.567639452960493E-002
  7.973411076406650E-002   2.58161350977837       0.516508023415632     
 -4.700967332504300E-002  0.221599544828023       7.556980705713055E-002
 -0.437022784292187       5.113946541010556E-002  0.402450183702564     
  0.846096583216545        1.47799882360213       0.167611557518400     
   1.19470385843576      -0.113980623054821      -0.194566020680895     
  0.371816120715584      -0.261513117678716       0.337752412065737     
   1.32176525266107       0.907752217381258      -0.533507030428898     
   1.27572671063207      -0.151097789551688       -1.01374193620482     
 -6.783764893655318E-002   1.03842995803227      -0.666321394311832     
 -0.528973097609655       -1.71693448129972      -0.596040674173036     
  -3.85447045429260       0.804138680763820      -0.773017648193964     
  0.964269060569615       0.611712728711102       -1.47537932419586     
 -0.242916972793578       0.523706491614512      -0.379746807967302     
 -0.406425184736792      -0.526678142843548       0.513839136810770     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.4544661232633       -2.45246772873027        4.59724267446243     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.4411862244211       -5.05478021372494        3.11097008886657     
**************************************************
     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
--------------------------------------------------
  5.484065871179425E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86018301873289      -0.377986848328611      -3.897885851215668E-002
  3.370328032828758E-002   8.14205323820075       0.586636231089686     
 -2.797914527516174E-002 -3.058151932257655E-002   8.04565855690680     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.69873877691303       0.461258344464125        4.37692168845494     
   5.55064105007800       0.279170714128091        4.74111254039529     
   1.63514844655111        4.39350162190598        4.67038092461137     
   1.79162409714475       0.511764800127540       0.390595035614671     
   5.71392148704805        4.49542441439811        5.22618031227060     
   5.72359209165939       0.741538814964339       0.789301039575141     
   1.77467871960682        4.38608762759671       0.539955278483938     
   5.67227089447508        5.01053124602253        1.15741146883893     
   3.77226090540236        2.48949894784509        6.66149379001706     
   7.53173374116717        2.33068841937035        6.69952298709272     
   3.68403780886568        6.71342662758789        7.33024833556799     
   7.72783050212430        6.43853177181017        7.00695124964521     
   3.81266430002593        2.62356369860032        2.63560259369834     
   7.64862471048785        2.36149832019452        2.62189153665410     
   3.70950674113567        6.60276840871290        2.97015412926868     
   7.78944180722019        6.38999727225623        2.96862034700301     
   3.79299102781504        3.15349390856661        4.82313886827080     
   3.48609358652438       0.432712573154216        6.26035302252615     
   1.73876430882844        2.87660452145640        6.52613825734892     
   7.38783843830493        2.65435565744422        4.73825723470413     
  6.563165145867524E-002  0.444955941906472        6.22133984700601     
   5.64023430004323        1.95275001276836        6.78483304271565     
   3.45225592069538        6.14065345772087        4.68195209085484     
   4.06212916593019        4.77296894400797        7.42997734076255     
   1.76716811020096        6.53338864607840        7.67728746095667     
  0.178012207754405        6.71473760280300        5.04717883649120     
   7.19198883105830        4.40312590237587        7.05014369322905     
   5.60541056249641        6.80417955303759        6.89713350938861     
   3.74139819266950        2.08765915183000       0.484597190416515     
   3.95779164082237       0.779952635057440        3.15939382671015     
   1.73709538177073        2.44197325853611        3.12822729008978     
   7.82712983645483        1.98248063527777       0.427662628827452     
   7.41990360701507       0.520526357304144        2.89399702344765     
   5.80056659151888        2.77117187958475        2.27137104517004     
   4.00304415857926        7.17990014030560        1.20492213044038     
   3.46497137463315        4.46978863863450        2.22059100432465     
   1.68507301593407        7.20946310172748        2.85895710129116     
   7.36762857777583        6.87091348196031        1.11621575149259     
  0.343055326270008        4.68462499738609        2.77460433030100     
   5.74008912353320        6.16736159873795        3.36647243926745     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.989216891445     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.127051194273201      -8.793233173978061E-002  0.319057195915837     
   1.21985443674259       0.786750751225646      -0.198486663093117     
   1.18121165219699       0.582170180176415      -9.273165717662263E-002
 -0.431625936946655       0.134338472758659      -0.509630547401232     
 -0.728523559129088       0.906182393781407      -0.557871522027780     
  0.124178419835924      -0.524658462952042       9.669638894787221E-002
  0.389200923538956      -0.128715838693637       0.596234140076339     
  8.916525925623976E-002 -0.795432549801830      -0.809790573750851     
 -0.774862543668874       0.119099038680412      -1.692025156683848E-002
  0.676692483884004      -0.306428453792196       -1.88630388655428     
  0.791640178526907      -0.729992618859252       -1.74674784843739     
 -0.957377931196232      -0.725196535087710      -3.848347721370448E-002
 -0.637624147101926      -7.557783898349467E-002  0.876391145503810     
  0.947168111495212       0.381021778443800        1.32310517058417     
 -0.307830114809621      -0.142440546234180       0.870720295492141     
  -1.89000173237570       0.443717466681617        1.19550181598968     
  0.906808772325433      -0.426493629755014       0.476628912743044     
 -0.905611397369617      -0.726072659795200      -0.475771735852908     
 -0.156305310396962       6.668938457100931E-002  0.911864815983124     
 -0.555216340102449       0.219721542490466        1.41990122687986     
  0.465785646658364       0.973283521135349       0.448514342648136     
  0.408185218725511       0.268200846102497      -0.672830106617450     
 -0.298525442047214       0.127573280850947        1.48485691729734     
 -0.882241000812433       6.785484652493912E-002 -0.113619661573112     
  0.302668135811947      -0.374382706760911      -0.192894627590018     
 -0.205413079496764       -1.20109610066367      -0.582068110158501     
  0.963807714637721        1.27406175581288       0.945110238625539     
 -7.242753036862853E-002 -0.568510679762512       8.367221232466772E-002
  -1.48817465646340       0.203159359391366       0.565230407846578     
 -5.758824026872691E-003 -0.291765110873460      -0.930190412260800     
  0.531839960352743       9.569023157441439E-002  -1.20867267363206     
  0.939965402899522      -9.461647880857672E-002   1.12890608078258     
 -0.774198514984844      -0.364587128691836      -0.406154665412583     
 -0.942536734683862       0.438242951280670      -9.712009199819795E-002
  0.418450378347812       4.487843483179835E-002  0.424959519364174     
  0.155869547308419       0.300273297261347       3.303374144013735E-002
   1.94570016367365       0.336345197713094      -0.471575615173914     
  2.653847233006869E-002 -0.420662902631645       0.140629126147264     
 -0.928874105323436       0.110971413644127       -1.77435532577220     
  0.346792258732285       7.413085480948708E-002 -0.554091602902042     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.2642259802313       -1.34948602223440        16.4841572277879     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   28.7521562612509       -21.1382390568258        5.73708209097955     
**************************************************
     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
--------------------------------------------------
  5.484065871179425E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84619772591227      -0.385524894015962      -2.886446985392634E-002
  3.372320372114351E-002   8.14299504940900       0.582073784883580     
 -2.799425282142649E-002 -3.059803203993309E-002   8.05000286970445     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.69961907050787       0.451260849278919        4.38803246790169     
   5.53886451623982       0.282208352075870        4.75323528983174     
   1.62873888204732        4.40041460298545        4.66641860795410     
   1.77812806353999       0.508397255866388       0.383437797838805     
   5.69523734466284        4.50054056051152        5.23111993821719     
   5.71884136547532       0.746698119274642       0.803686805820636     
   1.76281584847897        4.37634426568119       0.527345745586972     
   5.65815556675954        5.01199928319221        1.15521175307509     
   3.76547980749317        2.50155355818174        6.65250216232830     
   7.50938911722305        2.32565194161125        6.71382572015098     
   3.67211866983170        6.70638473592443        7.30806920366383     
   7.68902258074750        6.47230252914711        7.01841999898779     
   3.80065877402247        2.63988796119166        2.64470271251148     
   7.63748643431315        2.36885506011282        2.63939269575812     
   3.71784492848687        6.62192951562821        2.99815637253617     
   7.77812405616725        6.34561513559085        2.96296704241832     
   3.77336237039181        3.18031331243081        4.75798053451949     
   3.51174462441573       0.416492520704950        6.26120091255120     
   1.71134416599905        2.82647819983486        6.56696736099904     
   7.40581820188295        2.66851089879875        4.79227313038871     
  1.513936995146263E-002  0.436631264819151        6.22025188918888     
   5.63506304565615        1.92069698681917        6.80287109780610     
   3.47875612447713        6.20364710690464        4.69100736969365     
   4.00094686362038        4.78383484027831        7.43156395064558     
   1.75175385834680        6.56460126864990        7.71398820977891     
  0.156362298877733        6.74733796022114        5.10868976874658     
   7.18863358464653        4.39770773830454        7.08505330497522     
   5.57000356530632        6.82494705665214        6.91201863056332     
   3.74205858164714        2.05030492577383       0.460558223160014     
   3.96829363444181       0.804229836726074        3.18108888841467     
   1.66795329067248        2.48009936939058        3.14197927574402     
   7.80271429266985        2.00477228512281       0.453290161582939     
   7.44303782605006       0.529732724166747        2.86546643562159     
   5.79878653352637        2.79859327722161        2.29169450922519     
   4.01290372829126        7.09140975073698        1.21718264497797     
   3.45268219521618        4.47218377564357        2.24902428628861     
   1.73008675580103        7.24346000698179        2.85905129928246     
   7.31947017438229        6.83122337235475        1.07636785956108     
  0.294176815228180        4.63874291388844        2.78836743567179     
   5.76976587989119        6.16057245922346        3.41656154657304     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.678594117540     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.454514224532320E-002  0.177041215351213       0.140024415350142     
   1.34641856495815       0.666604900234868      -0.216944008727885     
   1.11627749218364       0.425695287842732       7.809076851403941E-002
 -0.342716695738072       0.210088628503750      -0.421147744377660     
 -0.395864724787121       0.938671683619174      -0.443102080992218     
  9.651262417879120E-002 -0.710158213854147       0.146500101741356     
  0.304919113962309       9.289796303293951E-002  0.610810893409540     
 -7.560014065933286E-002 -0.767992278202066      -0.819560758964184     
 -0.754948622576259      -0.179383516995414       1.731916923817946E-003
  0.769756778061617      -0.216962223570532       -1.55131920741396     
  0.586068204552698      -0.545205706853148       -1.28191267934036     
 -0.948065450872293       -1.83421627315033       0.344091232980794     
 -0.503423149763869      -9.326668462635462E-002  0.904295877972256     
  0.619130811853209       8.688389972579627E-002   1.16163112914917     
 -0.173840998928860      -8.623207574071991E-002  7.886672934377315E-002
  -1.33443690380529       0.873479981907654        1.16736723907303     
  0.847419698436826      -0.535709839103887        1.08118144771389     
  -1.17590658063138      -0.413166918756059      -0.542033478184193     
  0.282668875933785       0.304978059674634       0.511017543961338     
 -0.799756189658765       0.190731194147890        1.14223568374207     
  0.727586523721502        1.99905300674048       0.414706608424851     
  0.149242510671169       0.517455721193516      -0.862429364370218     
 -0.562641440874814      -0.160229003138910        2.27004386443027     
 -0.684623144018332      -0.318930585200559      -0.257044941640121     
  0.304588230466042      -0.437566090810449      -0.380214590565331     
  2.504928809694607E-003  -1.39444589016104       -1.09880009533116     
  0.717028524643029        1.28643574999927       0.764135386649694     
  7.844623894792591E-002 -0.875615860830466       1.389419123254267E-002
  -1.51996032785677       0.461141791113002       0.765153325682063     
 -0.203952670156694      -0.249263358475325       -1.10706898266838     
   1.24602526920260      -0.247910242720396       -1.02084764682943     
  0.910374497172188      -0.232985016959147       0.947860152428429     
 -0.982043816103790      -0.624635329920891      -0.251132988284424     
  -1.13571159677174       0.288796908065515      -0.124852719075169     
  0.564440803230494       0.447594339955937       0.131849000257953     
  4.893640736930522E-002  0.248847721143862      -0.126298821024937     
  0.987987581458793      -7.492696974256710E-002 -0.259876123489760     
  0.245916416455201      -0.312370691740499       0.483538806425677     
 -0.581223564660571        1.01090848441368       -1.62650256468785     
  0.212858464152263       6.099272503206508E-002 -0.756738914999090     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.34132747195627        8.93901949702905        18.8560578819645     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   29.8950710789732       -20.8643103335745        4.49698616541205     
**************************************************
     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
--------------------------------------------------
  5.446259777282776E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01921558290637      -0.166747231492644      -7.509945633935994E-002
  3.745033713577698E-002   8.24813296739488      -0.361536801250790     
 -2.713147573842798E-002 -2.965500701835607E-002   7.80190344520492     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.980424094455736        1.45355311831558        4.12584262238762     
   5.01738735552066        1.16471085775192        4.05637360544701     
  0.977955948903056        5.58126040759469        3.93410664280821     
   1.06374236763693        1.14332211822719       0.240923310884875     
   4.78268550892177        5.41600417120825        3.76236092418497     
   5.00719018548791        1.39487848756365      -5.448393199555990E-003
  0.909500427503191        5.45495693334269      -5.099354140602698E-002
   4.85375571026453        5.49364650249486       4.528141913971712E-002
   3.08611208833803        3.31365830695103        5.88145984359824     
   6.96145451910269        3.38654745945278        5.85447233210792     
   3.04702120182563        7.43406571993659        5.77681460146933     
   6.95224513152987        7.31448727790452        5.76190835105829     
   3.01004293805368        3.22273030593860        1.82687683483882     
   7.03277772391798        3.29426263723275        1.99136931431378     
   2.93640066935639        7.51115668876837        1.81748522857691     
   7.04761951150309        7.22217989344504        1.87301591424698     
   3.41544521039682        3.30800328537329        3.87812101270905     
   2.69199214159160        1.11724787853891        6.31823246255440     
   1.10983239696383        3.47316889114994        5.42259762982926     
   6.72601418853616        3.88745950916760        3.90487887942788     
   7.01620004589787        1.23572469874143        5.74569020931465     
   5.00021763955376        3.05976102574484        6.21652672152511     
   2.86451806723263        7.41303996557228        3.78382804758460     
   3.30325801366555        5.49142922400780        5.84149374432873     
   1.04290656327559        7.10075020790212        5.84287773540055     
   7.16411895872580        7.08304083969795        3.75054016840302     
   7.04423038792363        5.29338515529756        6.46079664315324     
   4.99330473366692        7.41657958521076        5.44943580647326     
   2.60272048551147        3.50507074909755      -1.980561543460359E-002
   3.40400865318582        1.07235286906656        1.92715596583382     
   1.06360144431031        2.91273170937239        2.32271011562505     
   7.55921094447164        2.90412236302336       8.083381603214518E-002
   6.78620494867686        1.47885658273196        2.57247719950704     
   4.94939512353888        3.64938421279994        1.67230565045402     
   3.45823163378179        7.41712833972058      -4.646626492647604E-002
   3.12231180537930        5.73698917318186        1.86752007085704     
  0.918746822056866        7.81371233191312        1.74410190584533     
   6.93251590132334        7.75404886986619      -0.146064294854738     
   7.44835045078139        5.11092932074451        1.63929511925348     
   5.16398187043307        7.31432542260070        2.10803585172846     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.796098117404     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.814877402441581      -0.188700826935133       3.626741335508334E-002
  0.593703451930817      -0.168069264382738      -0.665321102298966     
 -0.291770181066993      -0.644448596182240      -7.267963237965408E-002
  -1.23866825294904        1.13349791732747       7.757948880384360E-002
  0.470584931886974       0.193642203571647      -5.066513001527619E-002
  0.886445025103485       -1.06652915796087        1.02163672943591     
   1.11076963018232      -0.941822120394889       7.882197768781694E-002
  0.358393606626537       1.181004660554924E-002 -0.252874150572675     
  -1.24813047639382       0.571770652802515      -0.648281480612876     
   1.07233853871876      -0.834785958944154       0.562924212005133     
  1.114933293905098E-002 -0.772748551528641      -4.602435302912140E-002
  0.526725620416904       0.386450042705505      -0.585662197726083     
 -4.218658574269724E-002  0.225234839865368        2.00682064549943     
  0.345419644786205      -0.400240607656061       0.363621760087371     
   1.38152735639103        1.12920312863445       0.158129420473419     
 -0.388569090390648        1.41405930681752      -0.816702080783869     
  2.816826901177037E-002 -0.517341500845992       0.560367020171430     
  0.704449487026478      -0.521509634115248      -0.651033245540899     
  0.584341284268904       0.554393777652297      -5.071571847834191E-002
  0.136687824884852       8.298750740013341E-002  0.505414979608156     
  0.188671754174607       0.392178636150588      -0.731586586928661     
  -1.38429055970746       5.278064102376938E-002  0.125758289163293     
 -0.448401470502133       0.670249656538995       0.563777426599687     
 -0.262595134761257       0.150049253433488      -0.338410253477456     
  0.615761610383671       0.417305413514766       0.618466999748160     
  0.606796041066270      -0.549437904806984        1.04485710813260     
  -1.26488241402857      -0.728941233880474       -1.06419813017131     
 -0.539726269828638        1.04061685462344       6.176306445186359E-002
  0.342034809488807      -4.410409701848399E-002 -0.182568961967497     
 -0.450163496411394        1.61000112270071       0.315451327182586     
   1.06644933264283       0.285220733044902      -0.192489112487294     
 -0.827859828400371      -4.794264741116392E-002 -0.340084652848763     
 -0.401694070644441      -0.332832995374427      -0.144122206571664     
 -2.416033788560454E-002 -0.312682560820242      -0.878038982854667     
 -0.714768533614545       0.149770671275532       -1.36843538886279     
  -1.21188088346355       -2.69643078972330       0.260217811905617     
  0.664138727797562      -0.280426017320213      -0.200093671615417     
 -0.291182075541311       0.161741622972765       0.597750246792765     
 -4.883699889973180E-002   1.07881628943928       0.292545945991911     
  0.196899979384267      -0.668150426195386       2.657248306712113E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.1883707928331       -50.4029204323830       -19.9317148136234     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2764076723589        21.4204984605621        8.31675847103205     
**************************************************
     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
--------------------------------------------------
  5.446259777282776E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01083550780271      -0.172288723514270      -7.506505648898740E-002
  3.744662568048634E-002   8.25336136284756      -0.353834202170092     
 -2.712670895629301E-002 -2.964979687206156E-002   7.80053271350259     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.968231462796444        1.45782257156479        4.11474267191573     
   5.01873944363886        1.13214581610857        4.05883163193028     
  0.970524887085036        5.58203108788276        3.93346319581038     
   1.08152534899115        1.15208822657011       0.251964429442435     
   4.77472195657031        5.41408866335579        3.77501311959416     
   4.99377168072842        1.39617091800402       4.063194231206100E-003
  0.905298151846186        5.46646885636334      -4.272930777234833E-002
   4.84863977174505        5.49803617029067       5.594134578198346E-002
   3.07457855004210        3.30121846726597        5.89920616608152     
   6.94218086927255        3.36925786102579        5.84821933892041     
   3.02544714276318        7.45701664327478        5.80393561130067     
   6.90750134480634        7.30020674730035        5.75688017615590     
   3.02162131757446        3.25435433641023        1.82027067923676     
   7.00948011804781        3.26743138317762        1.99879007365581     
   2.95925539730330        7.49686395440440        1.81748519155389     
   7.01739697939736        7.23148628187880        1.87126398926352     
   3.43834549767687        3.27635191169202        3.82900558884920     
   2.69953633797874        1.15750520828464        6.32941405034843     
   1.14252017847408        3.51651754036174        5.42403513949124     
   6.72394735482828        3.94633355639415        3.90619260252478     
   7.04617100708986        1.25718674951516        5.71420857331650     
   4.99789242790148        3.05938215607759        6.23256620643073     
   2.86576311961798        7.45738418622853        3.75626481460392     
   3.26120232218699        5.51237031745476        5.82120538671879     
   1.01660855579970        7.09250772370043        5.87722335198465     
   7.12682612587974        7.10174553773485        3.76293112254797     
   7.05761841111968        5.31045070207999        6.42875915254170     
   5.02413253621483        7.43317176991333        5.44339926999505     
   2.59440944610386        3.47449081378363      -6.960585023681425E-002
   3.43252357877940        1.15778625749595        1.92240462461313     
   1.04553877598049        2.93724340074974        2.29856218778651     
   7.49506445160440        2.92077038822927       6.479967296468718E-002
   6.77076845270120        1.43821995437169        2.59019469452890     
   4.89646702186618        3.67326895174610        1.69375077656302     
   3.46855411430304        7.40850201906271      -5.918751832972513E-002
   3.14166427213034        5.77032172438120        1.88128384671646     
  0.897354062888874        7.83069888009919        1.72619275070780     
   6.88023320290417        7.74655575314426      -0.138685003132742     
   7.42905142357727        5.09822078444468        1.65502086630762     
   5.13066649403714        7.27347949336713        2.10003351461119     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.646369451584     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.570898453666567      -0.170862562938556       3.549032882006155E-002
  0.165547008202128      -0.142931873267512      -0.609641812722390     
 -0.284691637974128      -0.505469956088484       0.175441461118530     
  -1.30691059681127        1.15896413020187      -2.767234985020980E-002
  0.366270307593037       0.199316009891401       2.463172192197636E-002
  0.784254030468546       -1.10613136670026        1.05110172439419     
  0.986187605826724      -0.965975153934811      -8.558782330170815E-002
  0.463583541966834      -4.352688137633188E-003 -0.420008804352103     
 -0.965720039447021       0.658234123856481       -1.37830409217828     
   1.25884315940993      -0.460836957609268       0.686403713636369     
  1.481688610422827E-002 -0.691302353509426      -0.406880983455192     
  0.995168639174391       0.434198932148670      -0.491232307488494     
 -0.501462748314091      -5.276466723236686E-002   1.91990393461260     
  0.377970534704024       0.120385603746325       0.287970015628242     
   1.13706452868486        2.82275871308312       3.459888279063599E-002
 -0.328248692280712        1.35219168161556      -0.706980868444634     
 -0.151718031354734      -0.320204617302437        1.12548255193621     
  0.587502779936561      -0.849513871681096      -0.643194078924869     
  0.287755901005839       0.371825495946820      -0.222609776913042     
  0.276193619762982      -0.411833240069644       0.703272498643477     
  0.190217745391080       0.633156740094113      -0.730479990932702     
  -1.49764881128610       0.171664999398070      -7.859336073476754E-003
 -0.509443005189182       0.713628589710201       0.813545096031101     
 -3.676477736752398E-002  5.485226075492253E-002 -0.293544566520819     
 -0.225651907796724       0.632015878763532       0.467650469235604     
  0.736458718222319      -0.530961947316037       0.831068911456811     
  -1.42505861738039       -1.32313179396330      -0.920436675564399     
 -5.947452895865351E-002  0.906174304696321       5.899640554095285E-002
  0.240597483910488       0.229026747203807       0.887910968285489     
 -0.586036949500934       0.402726697175027       4.146973509699048E-002
   1.21910405267078       0.180221742897307      -0.141829743993591     
 -0.661726219060457      -0.258157077011076      -0.419131365539284     
 -0.262287700787032      -2.380476732467351E-002 -0.289106735809272     
  0.510580482822808      -0.167254765390139       -1.10507074458966     
 -0.767893211436908       0.385832742750990      -0.835173173024793     
  -1.36206908235836       -3.85932229373594       0.140202655775027     
  0.497793966915871      -0.348200833594384      -0.130926315824713     
 -0.286548260791792       0.172512633659185       0.370854423968533     
 -9.901676948210857E-002   1.08290231471771       0.169053922636490     
  0.798601096977749      -0.481567011279422       2.343462647693904E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.2607477258265       -50.5241074356837       -22.8801361733542     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2754571964142        20.1277481774729        4.18723067010055     
**************************************************
     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
--------------------------------------------------
  5.446259777282776E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00159403812059      -0.177228701852615      -7.493024413491120E-002
  3.741635735983188E-002   8.25606465946290      -0.341660233253820     
 -2.711614021617431E-002 -2.963824512068030E-002   7.79749357583442     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.955318087412260        1.46099275989094        4.10382190975284     
   5.01866286171182        1.09895845798189        4.05870038600196     
  0.962410287755071        5.57886301708531        3.93549418855928     
   1.09711054122655        1.16048956194955       0.264140739192841     
   4.76749141372303        5.41103954209316        3.79023287652568     
   4.98074370786631        1.39459534288572       1.707610857223686E-002
  0.902286366452539        5.47465860454974      -2.892750203089408E-002
   4.84290846203762        5.50331868266205       6.808775443154221E-002
   3.05674421000510        3.29213963414350        5.91256690709268     
   6.92526564049605        3.34927023049291        5.84436823400341     
   3.00266816556716        7.47441044406814        5.83151140293511     
   6.86819294101856        7.28468071909038        5.75010592607408     
   3.03026513016387        3.28543807809732        1.82524862658044     
   6.98770151123325        3.23960219388951        2.00685214966339     
   2.98629349737685        7.49097435435892        1.82198913414010     
   6.98698796176863        7.24428329654983        1.87166169618029     
   3.45512117661786        3.23606163686935        3.79710309723531     
   2.71559513848534        1.18880252616470        6.33558492340498     
   1.17418518334112        3.56091048638420        5.42664474378208     
   6.72390870034568        4.00391242386189        3.91718745698489     
   7.08033082088817        1.28032780410310        5.67454582877563     
   4.98029576034922        3.06847863024758        6.24400990805496     
   2.86091740744208        7.50862195112833        3.74182893609459     
   3.22052022261760        5.52750831650898        5.79986941026923     
  0.985638672497842        7.08846364702808        5.92658751204587     
   7.09850969374007        7.10631986268668        3.79092448839609     
   7.04644357121736        5.31190867847780        6.38209238346847     
   5.04601274970393        7.45917058038967        5.44356426199464     
   2.59399423046733        3.44905857758333      -0.101256815248997     
   3.44946277227946        1.25542542721494        1.92396216214499     
   1.04076004740568        2.96400789819303        2.27334454668156     
   7.41865700995753        2.93363767518160       4.838286154281838E-002
   6.75189370631766        1.39606584771346        2.59901452013237     
   4.85304207727058        3.69406199273657        1.69787414957152     
   3.46618728104864        7.40001278721218      -7.548375413720158E-002
   3.14224145943734        5.74999226680000        1.90138914049786     
  0.884058602319783        7.84016167663866        1.71045569086909     
   6.82104811050181        7.74390383643472      -0.124193740218978     
   7.40953736485690        5.10100816548377        1.67544912839294     
   5.10323221087032        7.22418540738804        2.09241240030340     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.661788360987     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.296942517313133      -0.114312474641801       2.662531648935637E-002
 -0.229677315737456       3.323386193207390E-002 -0.444259802201538     
 -0.313684177749080      -0.423160435913717       0.358614637289346     
  -1.35896485142687        1.20899503411738      -0.161123520496922     
  0.288202070956341       6.344219236937201E-002  0.105600677746035     
  0.738050795888721      -0.935589697366996       0.936147989307640     
  0.720303512007387       -1.01326149200679      -0.283170328091925     
  0.604031626775845      -0.181290553385504      -0.575897909049342     
 -0.532298980433446       0.708921351670738       -1.98628854690298     
   1.24220733891482      -6.343258888529948E-002  0.746171404481272     
  2.441458776219297E-002 -0.633205405292052      -0.863735730264873     
   1.58050253054878       0.457290271455388      -0.129927560345455     
 -0.961687553619313      -0.132704163405894        1.76213774922037     
  0.398144849522999       0.704681836189209       0.218157785309789     
  0.813507566382447        2.91593722733498      -1.047889525062926E-002
 -0.111374192099688        1.22203301453663      -0.558377568127841     
 -0.246398066874621      -9.763468729239368E-002   1.52520163792376     
  0.411654894223221       -1.19400523536749      -0.593560670415308     
 -8.532663212683565E-002  0.177964509598182      -0.362887306105107     
  0.371020003819957      -0.949386507799057       0.684673183257321     
  0.122379513818806       0.720883772128430      -0.678039888786443     
  -1.38838512797703       0.150720074356814      -9.324202235306062E-002
 -0.500921038238086       0.691933496155951       0.944955273584842     
  0.149626108540046       0.125296046543758      -0.263134884214795     
 -0.530473826651675       0.811143565343037       0.282215119549443     
  0.783375028829972      -0.444335496983933       0.297786278254428     
  -1.36476144192593       -1.59676663985413      -0.564038898689351     
 -0.248049117711697       0.763573035276298       1.013121034634977E-002
  2.080673177096456E-002  0.479328980929250        1.78010845184574     
 -0.579353300579188      -0.842629059069945      -0.256874800208322     
   1.18092300712595       4.189858976786654E-002 -4.042084636588338E-002
 -0.430146933820099      -0.433918440823350      -0.410546151584103     
 -9.093184791495502E-002  0.237125673617771      -0.432020164007736     
   1.09425778929693      -4.434636001738206E-002  -1.17041367897944     
 -0.790162780115599       0.573698560214494      -0.158918331875882     
  -1.58100847939906       -3.45452307808009       5.582389680523066E-002
  0.372279880255262      -0.347862656314605      -5.919254311985431E-002
 -0.249911030266012       0.147485570279102       0.265995678372612     
 -0.147355333509373       0.893981037292444       1.966019117233075E-002
   1.12793433715795      -0.241198768084394       6.841352624008448E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.0318977679649       -53.8700953061080       -21.1761839511735     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.1063604100925        19.1265677066123        1.15456102371548     
**************************************************
     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
--------------------------------------------------
  5.446259777282776E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99363235809798      -0.183308821415981      -7.471200520260472E-002
  3.738525337407384E-002   8.25803835985579      -0.330170012780962     
 -2.711251333641399E-002 -2.963428090046146E-002   7.79645063345350     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.941543404626826        1.46397763374616        4.09346950484846     
   5.01724154159683        1.06484520689654        4.05810924051531     
  0.954158146572375        5.57377904438631        3.93964020536574     
   1.11056125008593        1.16978811675540       0.275972795965617     
   4.76209291130756        5.40581829912120        3.80593796274431     
   4.97101828425703        1.38955873500844       3.220162885181943E-002
  0.900618533139457        5.47828707865484      -1.623851611065533E-002
   4.83905466263345        5.50861633154655       7.841881911254059E-002
   3.03702477999854        3.28456383551110        5.91839915401241     
   6.91225059405380        3.32713501903970        5.84356632096920     
   2.98007212397567        7.48856920634039        5.85463006410375     
   6.83691557361261        7.26928209018951        5.74297603600968     
   3.03643208214197        3.31382294101002        1.83767299821441     
   6.96933036520887        3.21393930914031        2.01869516996536     
   3.02037614377625        7.49503585200608        1.82651108179592     
   6.95710062542094        7.25680672908155        1.86912480230803     
   3.46469683140911        3.19661267063078        3.78437631113229     
   2.73987245057551        1.20755498727768        6.33075989438135     
   1.20283069468202        3.60318266521365        5.42959316706260     
   6.72756912730284        4.04827131180006        3.93332131531886     
   7.11622633285621        1.30634559165357        5.63249680718959     
   4.95188934040361        3.08744389057941        6.24906201146627     
   2.85026692073742        7.56677979530379        3.74259484913973     
   3.18397232243033        5.54428946907251        5.77672971260500     
  0.955485169751444        7.09645796492866        5.98321544178134     
   7.08238236537530        7.10209750135092        3.82474069060098     
   7.01539087626297        5.29525806568015        6.32901107621190     
   5.05189708399894        7.49624400632816        5.44696725851285     
   2.59726422310615        3.43574740759790      -0.105547496319910     
   3.45919326758025        1.34319139080687        1.92038267639496     
   1.05395347613796        2.98706487256818        2.24548751216993     
   7.33537170855063        2.93960635248000       2.826939872148327E-002
   6.73477952029375        1.35429136768936        2.60075884684552     
   4.82393561173008        3.71204100415038        1.68294413240268     
   3.45434042494105        7.39189030041347      -8.913064871250446E-002
   3.11832280740511        5.68488317438406        1.92496901525818     
  0.876796769558711        7.84327404180635        1.68744471517304     
   6.76193823669048        7.74342514346462      -0.109044003265743     
   7.39206103504650        5.11119246845145        1.69618797893186     
   5.08513958624340        7.17343730489195        2.08448123670200     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.812906928812     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.071206182038475E-002 -4.187955687682814E-002 -1.237930478089240E-003
 -0.578994259045410       0.365755976365761      -0.216633589474722     
 -0.305832467368827      -0.416731337383981       0.416852059608924     
  -1.32637642880827        1.30332822051718      -0.296680265465588     
  0.211276596136929      -0.203912986113448       0.156234233494703     
  0.687277011689749      -0.534832314391114       0.683860885867033     
  0.456439342912426       -1.08830322359959      -0.408874785801594     
  0.689945650913296      -0.519187590192522      -0.697768961285710     
 -7.046603288431512E-002  0.729361944925140       -2.19670991167292     
   1.04302545599730       0.304903491460439       0.725918365227320     
  1.010987392394129E-002 -0.654984567642200       -1.37370137877245     
   2.05796679593293       0.432833111509656       0.392889778449389     
  -1.32553684161551       1.281589261435728E-002   1.56528185762024     
  0.421767987479587        1.19825807340579       7.128249336865217E-002
  0.316149327339826        1.94324639729652       0.125409919489648     
  0.278361681509776        1.05769532024962      -0.412802615585572     
 -0.238367468596847       9.293584258812093E-002   1.79712427966462     
  0.175876868811467       -1.52113563078830      -0.447652608153802     
 -0.531093647256995       2.562509096607000E-002 -0.468254753034237     
  0.400142118684870       -1.40777142626099       0.445371040930804     
 -5.213964131319014E-003  0.611189341092449      -0.578184936119058     
  -1.10205976002101       1.437075669076719E-002 -0.106464219099452     
 -0.432617020770802       0.593194398042297       0.728522846669970     
  0.255206941203885       0.360099466111909      -0.233171367342760     
 -0.415130433596709       0.942064609482978       0.130231433700667     
  0.746370001678575      -0.321674146558809      -0.290653843021437     
  -1.11992657314677       -1.45423358207885      -0.116993940598182     
 -0.706272705118879       0.643947447232834      -1.882336343224490E-002
 -0.188431889130476       0.617523367533219        2.02084505138031     
 -0.466846727612401       -1.92784121392669      -0.471892253425139     
  0.878926003306208      -0.104273796047937       0.107575715121949     
 -0.155136727108519      -0.576713196227761      -0.168264167298871     
  7.762621601631038E-002  0.428800327071606      -0.564773453227229     
   1.64519569324482       2.312150169940244E-003  -1.04626377130519     
 -0.772788926521341       0.677140415522802       0.547549335335087     
  -1.69325431609079       -1.96950139218509       2.076636803462265E-002
  0.233344567521941      -0.336141195984967       4.131211880209596E-002
 -0.199887989249410       6.499120087668653E-002  0.132119398552519     
 -0.161904828243782       0.683090776148928      -0.140638483848045     
   1.21564601804015      -3.820572126263868E-002  0.145809764517084     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.4237984526500       -59.0625481020271       -18.2230552670854     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.26651316895257        17.9524209728045       0.891033377588044     
**************************************************
     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
--------------------------------------------------
  5.446259777282776E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77824781597350      -0.223705596385807      -0.292857062606024     
  3.657311804324546E-002   8.19996835783065      -0.169146694712849     
 -2.784496735412036E-002 -3.043486134978133E-002   8.00707447049830     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.719001042928131        1.34236396006900        4.10248440214995     
   4.70533233603207        1.11921027304328        3.96703892463626     
  0.657961901924183        5.41268551035008        4.10129377007242     
  0.945206470022610        1.62642562200676       0.187090359571413     
   4.74078728566825        4.98705560891927        4.16163696249834     
   4.82320744112333        1.34403365138511       2.017490053444496E-002
  0.958053459435171        5.49536419491299       3.053847024089790E-002
   4.80574012888504        5.40124276171797      -0.141734503253481     
   2.71892371207988        3.34580405112311        6.16584004252559     
   6.70010620171762        3.22700104571929        6.00666108811760     
   2.66467083890192        7.35999243897325        5.97608331016109     
   6.64280303537655        7.40397337266420        5.88345538074179     
   2.76050410157624        3.41480338551656        2.13147995923468     
   6.49503090064332        3.25050245072708        1.78067207588625     
   2.75939943626265        7.16671678174129        2.12257307564463     
   6.46672187618353        7.34194057408278        1.94065648299733     
   3.05619307793823        2.77989276773741        4.07402940177652     
   2.82714322730590        1.09480949326392        6.75820633517871     
  0.812510645153247        3.28954350814906        5.79766748020864     
   6.20978963009417        3.14044097348151        4.05110278380821     
   6.72152901260464        1.31116285382709        6.07437809373696     
   4.65648543356142        3.48958348105649        6.44784799542959     
   2.31942246255464        7.75479104083575        3.75755800597275     
   2.50151720341013        5.42334259759983        5.66216183045210     
  0.749355528146208        7.42324447673607        6.45280566164138     
   7.08161400628961        7.31221319455074        3.84789263691645     
   6.72523136985524        5.21855599460881        5.82956315046965     
   4.71072783274916        7.10396056577115        5.66997279441521     
   2.49890743718201        3.75131538095094      -9.282375598276761E-002
   2.85254097794772        1.66963493485975        1.59135786504282     
  0.593505332010728        3.39166546020144        2.39713185842032     
   7.01773953589331        3.44311616355510      -0.142239715583215     
   6.36948098699544        1.41343636735257        2.22713651975115     
   4.70163163545349        3.53134365713931        1.61715054988771     
   2.90095049660680        6.84493848521017       0.237860494525519     
   2.75189880902879        5.34949313142550        2.62043786025159     
  0.723804052927447        8.13830670237311        1.70255095580139     
   6.23816278881269        7.70987866736720      -5.431104130813925E-002
   6.80664470942784        5.48286617675686        1.77692510145407     
   4.74383803514916        7.48198128697200        2.26800652276164     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.219594375092     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.133820942252500       0.380046793672927      -0.741343045327614     
 -4.573010682710565E-002  0.260919191296887       0.493793703219229     
  0.177548085059083      -9.938129120522976E-002  0.285822160562783     
 -0.476139418654539       -1.32333936562510       0.133038657406436     
 -0.566043349443556       0.535945884246942       0.144641663773936     
 -0.842537428101836       0.223748825450812       0.223879983817129     
  -1.09888002149188       0.870000873305627      -0.204575348672825     
  0.145910149991123       0.256844238767672       0.403070011421391     
  0.188127765758235      -0.777459900706355       -2.38146500256473     
 -0.563450452415653       0.151049628074944       -1.02312902179399     
  0.444732264664082       0.410993329231052       0.463641953410466     
  7.759656006417059E-002 -0.272400629312148       0.248788853670039     
 -0.186436048975001       0.293380232398802      -0.227265311329730     
   1.97499722265896        1.01239636979523        1.32537135961204     
 -0.888458598452369        1.69516732126178       -2.03077569586022     
   4.00825223159082        1.82640007069599       -1.55132832283800     
  5.482145332914950E-002  0.599906532319686        1.06039737033638     
 -3.538822114521656E-002 -0.581893843342748       -1.08273619931350     
   1.08369898853175      -3.369776059367121E-003 -0.357440765384411     
 -0.144398579856754       0.873327773510202       0.659828877869986     
 -0.868883571547616      -5.761228277950507E-002 -0.198145950829973     
 -0.473241091724975      -0.115837668609778      -0.557850757766240     
  0.452009698840139       0.608918385459419        2.43507515840413     
  0.472695891585859       0.664845875091128      -0.119449022427282     
  0.991256017561766       0.342790039561324       0.114697501075009     
 -0.751683026363241       0.143480354569708       1.657353077858251E-003
 -5.283701636047446E-002 -0.727285743370263       0.117558643848449     
 -0.899241260353256       0.289071651497587      -0.343446378688099     
 -0.493412358907238       0.597615777226977        1.95847084617427     
  0.398057229373231      -0.974430375692539       0.373449149348225     
   1.69620469912552      -7.623176085131811E-002  0.408819739153691     
  3.309073169189518E-003 -0.514685006299997      -0.240645992376430     
 -0.504048278217434       -1.69281243860247      -0.370305834571517     
 -0.826637049371843       0.780404035036425      -0.241099107971874     
  0.681860112733840      -0.441194693764828      -0.206971104523033     
 -0.410674447673255       -1.61174004864211       0.177928808134413     
 -0.170995617038844      -0.957986318100381       0.483073766732239     
 -0.220307659901694       -1.26347390516957      -0.265359614489480     
 -0.347288219576302      -0.929698960713031      -4.550408942974965E-002
  -1.78053528253912      -0.416068161441249       0.681449823413788     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.0990862682047       -23.9472620471348       -4.55513312492669     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.3451690039275        9.20658127498796        23.5781826796960     
**************************************************
     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
--------------------------------------------------
  5.498880996075377E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77567894143828      -0.210002625959641      -0.285919684812467     
  3.655051705292407E-002   8.19241790317022      -0.172191070849982     
 -2.791426275322203E-002 -3.051060199747602E-002   8.02700099487002     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.710465756599261        1.34356966014169        4.11994457438709     
   4.68397126305881        1.14732763814831        3.97938897488657     
  0.649884573025788        5.40128959424575        4.12242713623605     
  0.927891402159046        1.62741802354728       0.177009829215379     
   4.73020535547355        4.98371725007057        4.17689869245826     
   4.80729004456627        1.34384630831400       2.606505065236784E-002
  0.955451843443276        5.51128683717622       1.953749197230095E-002
   4.81243455023935        5.40146431171360      -0.140404235095383     
   2.70834612541512        3.32678282806655        6.16111119459100     
   6.71721851533764        3.27411410468711        6.02182813639584     
   2.67399252842023        7.32889582385777        6.00917193368464     
   6.64222175149970        7.39396080190936        5.88616778264378     
   2.76227159700860        3.41977374633302        2.11938279118809     
   6.50461512846345        3.28031321487193        1.82072200569539     
   2.77536061579674        7.16187303599770        2.14476819366028     
   6.45432807752562        7.36974380819077        1.93643960871702     
   3.10529780407362        2.77244513388237        4.04679330749958     
   2.86135634341648        1.05341256400002        6.81315002307943     
  0.832422882403954        3.25100473340001        5.83523862508225     
   6.19438343503030        3.13122496947351        4.05420439121601     
   6.70322231413463        1.34840642871170        6.11529711051361     
   4.63421457942023        3.52031786580434        6.41705126523554     
   2.33764891723593        7.69185254398756        3.80873127597817     
   2.51449452581414        5.40440469824457        5.70914169870042     
  0.751820977863076        7.47788936342717        6.45700082658852     
   7.01692346381881        7.32293604390965        3.89719633153524     
   6.72179382790840        5.24395761963616        5.82815756373552     
   4.70993929061147        7.10006066566578        5.65808585921299     
   2.43445211117896        3.78797641106187      -0.113735105846448     
   2.85361816313872        1.71340553063742        1.60567197320702     
  0.564071445067645        3.39935739628331        2.42351917294896     
   6.99974964565541        3.48605390630384      -0.125089192211745     
   6.38399663027390        1.41081918804383        2.25272717870722     
   4.65723483797772        3.54459688123576        1.58288753735581     
   2.90239381541046        6.81737553766391       0.261328947292545     
   2.72021789667996        5.36310060536527        2.66481449610819     
  0.703719740939913        8.11048958894664        1.67835774716703     
   6.17020149841825        7.70408092792035      -3.153348532098869E-002
   6.80817135764152        5.46140963476119        1.80678060283624     
   4.70405000602323        7.47614927904157        2.26716556950473     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.327866190724     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.299025195998052       6.502764141719772E-002 -0.772747692343580     
  0.423776184741348      -0.278156703954253       0.536927105583972     
  0.214684467851501       0.136175720762619       2.635208284582463E-002
 -0.481050654938132       -1.22081938764282       0.123121630370858     
 -0.598140395677735       0.677454275952908       8.713325688240574E-002
 -0.499035216899261       0.541424386355534       0.255873326188752     
  -1.25046188460826       0.976080475798987       6.435444781726907E-002
  7.992700273347308E-002  0.158742184830990       0.406720687680254     
  0.468584679300112      -0.434768571316363       -1.74864805625078     
 -0.953514222391446      -0.408094953953323      -0.725625033501060     
  0.543482877188901       0.607887258615863       0.313701397901232     
 -0.196200302668531       3.277690849709140E-002  0.320709557371000     
 -0.321669439178381       0.976888743748991      -2.551745412102934E-002
  0.835942580306046       0.866553349186712       0.964145788753234     
  -1.12132675636200        1.57432168526094       -1.95299902611560     
   3.47899115932526        1.38991326298169       -1.16952182227375     
 -0.554885276244110       0.861566630441466        1.25031672137345     
 -0.312172086460519      -0.385513648466664       -1.22775893816802     
   1.15205287436736      -0.124605435568090      -0.770847518677444     
  3.555676394320951E-002   1.05952884113627       0.589341266669025     
 -0.793055871281509      -0.112696195903156      -0.115875002711664     
 -0.634524819906411      -0.126201008330457      -0.386722138295441     
  6.897363630459986E-002   1.01043560986758        2.09244962040238     
  0.205407810203424       0.781762568289473      -0.253616614452593     
   1.00919892878923       0.185618474467179       0.164119815718630     
 -0.348420858755138       0.218272164894209      -0.422520270913711     
  0.152265104680491      -0.823490330957009       0.164883315880997     
 -0.921733251774509       0.243999249594411      -0.151887782612027     
 -0.116142414965904       4.895530269070532E-002   1.82712604435528     
  0.104571906733868       -1.57436561901723       0.123998676409766     
   2.16705675924580      -0.214056365430808       0.556444525718845     
 -8.371372372258030E-003 -0.529886562481048      -0.228844146099495     
 -0.527895385394862       -1.41337676448886      -0.487347491924741     
  0.185132277784486       0.712538850331354      -0.133073392173328     
  0.649600892737460      -0.306357137353595      -0.265400327616672     
 -0.410610346866381       -2.14390538034607       7.846228080643618E-002
 -0.115212232627053      -0.833589869578952       0.674524600892504     
  0.102368531033178       -1.40470816497776      -0.499436060494559     
 -0.420388416364029      -0.541376472526538       6.876788858086887E-002
 -0.943700102178938      -0.243658422790548       0.651181752309615     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.8051352502879       -21.3049347570769       -7.78956178811331     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.7601517017129        10.0194303253495        23.3926748228069     
**************************************************
     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
--------------------------------------------------
  5.498880996075377E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77550755011486      -0.195616839223619      -0.278921432045238     
  3.651977003886434E-002   8.18376579969360      -0.174278706909256     
 -2.797992577771984E-002 -3.058237241905363E-002   8.04588299678861     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.701562110011264        1.34553314729311        4.13516187046004     
   4.66261620832489        1.17429817694109        3.99095199308394     
  0.642772662158583        5.38966347724898        4.14335876623038     
  0.911507122293338        1.62405005235706       0.167667417635582     
   4.71966510910572        4.98098420014407        4.19213282314465     
   4.79166449975832        1.34362846362853       3.231434914277337E-002
  0.952529877369856        5.52788504961269       8.654625869848432E-003
   4.82058663729416        5.40277584944883      -0.138164447184255     
   2.70006750716184        3.30886644849097        6.14929400231459     
   6.73466354623961        3.31928370838451        6.03439531212551     
   2.68603632279158        7.29931523824340        6.04245356173708     
   6.64341899598459        7.38364687552968        5.89217733825356     
   2.76446034090301        3.42788368495643        2.10776344759843     
   6.51897839349026        3.31383434067065        1.86311512962503     
   2.78785589959483        7.16272567305149        2.16100242165307     
   6.45939033227306        7.40034402803182        1.92843593909455     
   3.15255827476050        2.78254815728289        4.04084505446345     
   2.89922023805648        1.00965962087316        6.84886476575773     
  0.857786097001613        3.20906874546676        5.86590138530308     
   6.18208863592404        3.13641366532411        4.06681303695770     
   6.67846598037442        1.37797797085796        6.14866197225634     
   4.61254245714649        3.54871394085927        6.37841476785328     
   2.35909261191378        7.64164435215647        3.88962345809813     
   2.52975299904340        5.39516587056809        5.75659323881314     
  0.759910317543624        7.53832974381790        6.46298713918101     
   6.95247684529595        7.34076159325902        3.93443860176873     
   6.72051127951583        5.26611611659958        5.83214772298711     
   4.70636651922746        7.09903084688063        5.64419401017715     
   2.37386007355109        3.82741469403211      -0.110452059076031     
   2.85469655022865        1.73551310210862        1.61968004824339     
  0.559917511683979        3.40525614431809        2.45884786940620     
   6.98259336802789        3.52072639103947      -0.112163533197916     
   6.39261790156175        1.38795297748191        2.26961718487586     
   4.62257703353367        3.56792408896444        1.54242014552325     
   2.90700165994333        6.78547128457819       0.284811210881723     
   2.68334652416173        5.34103287328616        2.71224993916035     
  0.684182147231403        8.07014549978670        1.66052092237507     
   6.10503020999090        7.68104242181093      -1.381202626922180E-002
   6.80649795322376        5.43171343696006        1.83745717340457     
   4.65062742852630        7.47073501577828        2.27911237627180     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.525603903843     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.428676644923654      -0.173992653121447      -0.691282407200600     
  0.874302354290570      -0.873899925054351       0.616958332179902     
  0.297722769075409       0.333813196081442      -0.244751595911339     
 -0.402448548581460       -1.04720597749221       7.845274316953225E-002
 -0.676504923109512       0.878086646946724       2.219283367753123E-002
 -0.167518937077862       0.818714508902091       0.311131813907428     
  -1.42653874248965        1.02558453802448       0.323639701826760     
  1.256059063788932E-002  1.445717939985906E-003  0.365491336060085     
  0.826500479676970      -7.153492534701266E-003 -0.878988711161394     
  -1.24986720782398      -0.953949373360399      -0.409790841894383     
  0.643811893103625       0.857316646859191       0.109514431216140     
 -0.456034057144633       0.344013587653375       0.365261262122850     
 -0.491550771413075        1.39124660977229       0.147940301531352     
  6.428366433635545E-002  0.582991050746850       0.569502234678147     
  -1.52099029189061        1.23441805316946       -1.27211960223361     
   2.47032543995953       0.925974772063082      -0.696748251241556     
  -1.13800131112982        1.10654336935455        1.26730801228327     
 -0.621280191685732      -0.210293887632347       -1.28795428245371     
  0.971445002145232      -0.261291982858075       -1.10084528482737     
  0.258314720899318        1.07317093779059       0.343668660484232     
 -0.666525565216118      -0.122177105855381      -3.224093395360875E-002
 -0.761758577661941      -0.130665245362425      -0.143851571775070     
 -0.161730843463162        1.15665338346697        1.12761075549024     
 -8.719616073573569E-002  0.834004680357693      -0.313188084038387     
   1.02710860386507      -1.934934223837541E-002  0.200968492474523     
  7.577064215349823E-002  0.223637869974194      -0.793628857153431     
  0.361041519487848      -0.791168892742166       0.216000771687364     
 -0.969912361912072       0.163329978294477       9.119243047218262E-002
  0.312136475590947      -0.649900839191864        1.32382691844809     
 -0.120535155871300       -1.96822896677687      -7.788071123894383E-002
   2.22635272442550      -0.402788998323032       0.623882580867444     
  3.594898720788535E-002 -0.563707175592024      -0.177972310470604     
 -0.454369862580656      -0.902918704354437      -0.557700668796555     
  0.905872229834725       0.563831425691973       6.248190822068002E-002
  0.582812292858912      -9.492290721821139E-002 -0.259052020354098     
 -0.372583063904393       -1.89150124851196      -0.106758864866643     
 -6.145593031163150E-002 -0.771302049030772       0.787768697071593     
  0.420788823356001       -1.45804935455536      -0.618683606710560     
 -0.444922899373698      -7.758286184721574E-002  0.184726348966788     
  0.364659812635956      -0.123214200234363       0.516713456761757     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.0186752012753       -19.8817037561099       -14.1114267633664     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2210182451067        10.3813851666719        24.5915829924472     
**************************************************
     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
--------------------------------------------------
  5.498880996075377E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77667468789675      -0.181233627808493      -0.268102390665044     
  3.648106792378508E-002   8.17440146543412      -0.174970943347174     
 -2.804525549010496E-002 -3.065377852678501E-002   8.06466915177054     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.692772559818209        1.34708564709889        4.14874164265078     
   4.64303386699801        1.19953690308726        4.00548258777831     
  0.635379757582653        5.37768595935390        4.16402755631719     
  0.893840271777446        1.61848436835217       0.159058175098575     
   4.70779962617645        4.97888998343989        4.20962034325324     
   4.77670036246018        1.34429137024091       4.110308889702848E-002
  0.947861591730310        5.54628766890487      -1.101684102438038E-004
   4.83115497117348        5.40333445703435      -0.132944874310815     
   2.69375807189689        3.28941607491707        6.13462543680881     
   6.74922857438324        3.36032470942575        6.04700473875730     
   2.69976166228361        7.27022826262067        6.07573190472493     
   6.64669940110571        7.37343294388240        5.90667391591400     
   2.76405895742138        3.44029608655259        2.10103597987201     
   6.53492096187976        3.35119195043304        1.91055077299616     
   2.79589851959657        7.16797119563464        2.17494776199022     
   6.47465907248437        7.43060462880450        1.92331742162621     
   3.18808858303955        2.80894569640884        4.05987427709986     
   2.92971216611715       0.971326443222915        6.86666400439718     
  0.880460053629119        3.16059241275539        5.88553966838355     
   6.17303404862457        3.15790696426893        4.08846933275430     
   6.64768908912061        1.40060319276328        6.18852036503857     
   4.59304822229944        3.57698744042774        6.33882882310081     
   2.37897259427325        7.60949093393121        3.98902883412513     
   2.54613821853184        5.39123152136733        5.79892682020758     
  0.775783575659223        7.59614707919470        6.47907258526788     
   6.89212278335407        7.36251180279785        3.95900946960268     
   6.72598367998345        5.27926351396093        5.84575781123103     
   4.69729352480552        7.09963228583842        5.63350071555260     
   2.32127484930128        3.85844445088319      -8.686148433992698E-002
   2.85316596449323        1.73097704784257        1.63406898521279     
  0.581098256081081        3.40244059479801        2.50724970597869     
   6.96532103951360        3.54737342536711      -9.975252597809905E-002
   6.39611177719006        1.35392801376388        2.28648130004779     
   4.61202427276675        3.60156231106562        1.50037810875761     
   2.91477651322089        6.75724320854816       0.311391956903440     
   2.64194611250048        5.28900895289410        2.75809883068676     
  0.669148167443303        8.01583649609019        1.65506548773230     
   6.04691059583506        7.63354154492231      -9.460973436562595E-004
   6.80506832265958        5.39920419060012        1.87397962892393     
   4.59601924322007        7.46514791044098        2.30155722583658     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.687683277807     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.439626544602779      -0.391747490631661      -0.574839980668987     
   1.14484238096913       -1.43504025396757       0.720474126201560     
  0.457657896828583       0.488319799702738      -0.456025268827993     
 -0.192667486066656      -0.871187676121083       4.475444934249243E-002
 -0.838936979783097        1.19151904114648      -4.242332670865047E-002
  1.797668628465158E-002  0.943447437468544       0.327784427004378     
  -1.52562532240192        1.07132935015980       0.525405999317160     
 -0.106670875557179      -0.118629280362788       0.274072469224285     
   1.24719470617292       0.430533728705185      -0.122632083077748     
  -1.42476793665907       -1.50927150585345      -5.148316501041067E-002
  0.738908890450332        1.17803233432793      -8.876649747251246E-002
 -0.667082714777823       0.567824368115606       0.332737782957434     
 -0.585379198415260        1.21064897864576       0.154503242386314     
 -0.200737284135231       0.229420225723279       0.187202666440349     
  -2.06593711361651       0.798309880833267      -0.504630125657130     
   1.58450396324538       0.402199827148622      -0.255832829330694     
  -1.53599334802241        1.18779214868357        1.10001390557894     
 -0.755261136716311       0.114575917824844       -1.17198958068412     
  0.452771693127192      -0.320082685855078       -1.20059279182088     
  0.520410941870620       0.887599494240051       0.124904662220080     
 -0.540060623867564      -6.477685461878593E-002  3.000047189637874E-003
 -0.685408265099522      -0.193296610670642       0.142081019808621     
 -0.333573018623311        1.16110836226431      -5.605369995934331E-002
 -0.393167066910650       0.587888643905356      -0.314011909275701     
  0.655079989540055      -0.220836052852289       0.223641906527809     
  0.458446152288511       0.198160461297964      -0.934215467013659     
  0.529685518566659      -0.621816772504498       0.246853209268185     
 -0.705310721190167       7.308298894721953E-002  0.308763390240495     
  0.655596311740971       -1.28006012471339       0.774005938298798     
 -0.208568981631455       -1.81575651271481      -0.116206222121321     
   1.82137103051716      -0.577944666171153       0.568193540508224     
  0.146198362181883      -0.586560340520546      -0.274186560850628     
 -0.348071070029404      -0.332844380820406      -0.599865279010815     
   1.05985013381532       0.278427477469212       0.381845968930036     
  0.492940472994910       9.231077712515268E-002 -0.252881898760931     
 -0.223593837865598       -1.08737850845044      -0.278995696395585     
 -2.140962542823158E-002 -0.705595933907510       0.792971861837095     
  0.694820717038775       -1.28606290220448      -0.632598613619012     
 -0.416069461543713       0.381561872707642       0.269824284816216     
   1.57944469223724      -2.401977473797333E-002  0.409272411044578     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.9702456127461       -18.7405374038148       -21.4908307854739     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.30910000861986        10.5823670902302        24.5961703863760     
**************************************************
     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
--------------------------------------------------
  5.498880996075377E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90670075277131       0.153720567843274       2.568816585580340E-002
  3.514504624040260E-002   7.97121022710114      -4.660319225448824E-002
 -2.864668675269523E-002 -3.131114963626109E-002   8.23761619980557     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.664109101969066        1.39469440362137        4.19141043402385     
   4.54816756688335        1.33634110735817        4.35398303643924     
  0.683130432581392        5.18424421907766        4.30121606018405     
  0.565893163235153        1.51679784054247       0.159299520849572     
   4.36939928891239        5.39009843500144        4.27794930125639     
   4.56437464631814        1.53389050969418       0.392227294359647     
  0.723708724163912        5.88948303240486       0.101168053229676     
   5.02013354395762        5.34356925126680       0.117139834251977     
   2.63497334865062        3.37029627532013        6.52180037811396     
   6.60242933209269        3.33415305094221        6.47658208536429     
   2.75439872715604        7.45507681546658        6.33006233888424     
   6.68273533070306        7.43798943515903        6.40968071075848     
   2.71192935578972        3.35924780956927        2.33122440431858     
   6.58992629478209        3.41360014654646        2.18015783638735     
   2.86329139194963        7.43901188852446        2.15816721180094     
   6.68917867143740        7.29834884220354        2.45201235478905     
   2.84558595946704        3.35952720119075        4.64139962541904     
   3.23955426958350        1.28716883017839        6.51201946889388     
  0.607879429718376        2.75352562769625        6.09558891029479     
   6.36188785224333        3.30944519654709        4.47144181582136     
   6.16870278023242        1.33819528917823        6.42225003573110     
   4.75478711308388        3.53505413458966        6.88643917395094     
   2.51222863528749        7.76641528730029        4.40173625319544     
   2.46963415221314        5.53808772348530        6.02339442754028     
  0.835297685378747        7.85406453828906        6.59293259705800     
   6.99702336059151        7.41530531113115        4.23610205835052     
   7.08506660264679        5.64810695031829        6.54921683932651     
   4.66465418304030        6.82839798072513        6.26854598365033     
   2.76517296170286        3.24135992914992       0.292553310378026     
   2.90382585668458        1.40305106412530        2.14530285174089     
  0.755425736527451        3.32646982095111        2.51497275449876     
   6.89091253978012        3.72507842524366       0.135063205864573     
   6.66710665654989        1.55662628949144        2.08747523449070     
   4.59677794821868        3.55687411224641        2.01712962326871     
   3.27802521657257        7.46831451368447       0.219823305136577     
   2.47229589009202        5.56405184424670        2.72269323985366     
  0.944000468985328        7.73344496547261        1.90682433985051     
   6.53824730512750        7.28466566152478       0.397468996385137     
   6.73959695164594        5.34635164023008        2.43330221835789     
   4.83529474320190        7.35972843041816        2.72569108073144     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.044978143145     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.300229534643411      -0.417452371013804      -0.116925030644264     
  0.372194270050870       0.548098156281490        1.09287365911571     
 -0.587979404750757      -0.211652598811980      -2.321564929922608E-002
  0.524313542494011       0.667888931632208       0.627900333973397     
  0.752971592442918      -0.371618941078597       0.517432202866861     
  0.443291490439337      -0.212443359814547       -1.23334209035289     
  0.103750576326004      -0.836895937461286       0.439737127257725     
 -0.745557662122595       0.746273622046890       8.588807652321527E-002
  0.611784927146166      -0.547255906249009       0.465575703760194     
  4.104769294365711E-002  3.565630646588756E-002  -1.62438212437409     
  0.989314281732892       0.143520945387424       0.327406095509403     
  -1.05665626326163        1.50984639436534      -0.645687168187083     
 -0.749053902727060       0.971047824632167      -0.502281851366825     
  0.858481861206296        1.25216811083063        1.50913516316271     
 -0.846229621590387       0.444874699271447        1.34610748525978     
  0.947676155139225        1.10061642145688       -2.38037470802437     
  0.386526814459569      -0.359559471530156       -2.07062665063430     
 -0.199700720086579      -5.259776788141735E-003 -0.110286244702977     
  8.788200200987176E-002   1.00481588037097       0.949570660773353     
 -0.323596664405337       0.242533403232690       0.235791332745065     
  0.274540903886880       -1.64069537991330       0.470672153791624     
 -0.188091514431855       0.826887234795486      -0.474882614794419     
  0.463304094735948      -5.268362322753261E-003 -0.493443622885471     
  -1.01139929165172      -0.123825375902649       0.787615460333295     
 -0.572220118933645      -0.772819969923417        1.01385714374085     
  0.677077940976389       0.355815709019897        1.37997221084994     
  0.784423072385876      -0.674698167181569      -0.182558210258376     
  0.675965504416562       0.216756781834033      -0.905890381498859     
  -1.91781743740480       0.798015564993165       -1.18982189057587     
  0.402862520127691      -0.939287715364048       0.995234481562338     
  1.605189761979577E-002 -0.586959388777071       0.451260610192534     
  0.931275140447401      -0.433065216659658       0.119829964265044     
 -0.302789706203637      -0.667382394080793      -3.569143551322852E-002
  0.848114877870593       0.335132051764330       0.573131791236751     
 -0.923756759609019       -1.40339193608695      -0.245326293626690     
  0.625069590650229      -1.460656399138000E-003 -0.608638409686691     
 -0.188624769685049      -0.953986088168000      -0.633205990073452     
  0.627051713789304      -6.818705939106934E-002  8.773283896115387E-003
  0.107269198787600       6.424886692902974E-002 -0.158604095692249     
  -2.63606846406291      -2.333478731799488E-002  0.233540127369151     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.7917175566423       -15.1569924629799       -53.2634001187084     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.82506303165515        8.53697336056740      -0.858138802050378     
**************************************************
     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
--------------------------------------------------
  5.498880996075377E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90841983820290       0.168973323848242       4.280344292648981E-002
  3.504657147315289E-002   7.96037680722775      -3.188737389751736E-002
 -2.862305986330391E-002 -3.128532518140469E-002   8.23082207214855     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.670830170766923        1.40764026089171        4.18498310430231     
   4.54745911497447        1.34464409084724        4.37250078096107     
  0.691090567481455        5.17547188483423        4.30139212307846     
  0.549433978643968        1.51969963622673       0.175206519575194     
   4.35428631838928        5.41684642738952        4.27095299546210     
   4.55976725820537        1.53782429363377       0.409894330167830     
  0.717957635479108        5.88943921021688       0.115935653024478     
   5.02270909377788        5.35572209243402       0.144253528850316     
   2.63590421937156        3.39048031493218        6.53247385708319     
   6.58230440413226        3.35258042277213        6.47874265059296     
   2.75183041537620        7.44454329902701        6.34954911202391     
   6.66901541017261        7.44430377349856        6.42676955667110     
   2.73134120563796        3.36587066276258        2.35608816270089     
   6.59293757569238        3.39436026567824        2.19659671084690     
   2.86694840720318        7.42421185320577        2.16372720681523     
   6.70020073303226        7.28670178292436        2.47076538550852     
   2.79281926202810        3.39540289653912        4.64578960509261     
   3.27299630683452        1.28879893466976        6.54566879951788     
  0.617221889039781        2.75381707723263        6.06107934414319     
   6.34334177081421        3.28607040156802        4.44417507983414     
   6.18774847654896        1.34364913724659        6.44135311793687     
   4.76666346343931        3.51663296595928        6.87845623466860     
   2.53362467237416        7.73272352910457        4.40659161613681     
   2.43116224959072        5.53260031715139        6.02398167716622     
  0.817978691697352        7.86864663002394        6.60199997334309     
   7.02207786331741        7.36957110445463        4.27492318190603     
   7.12767264036931        5.57402977574781        6.59090448688235     
   4.64685510929680        6.85402357676629        6.24409363073706     
   2.73144826228955        3.26962743363782       0.295481824387596     
   2.93623714754344        1.46447639817117        2.17955329066253     
  0.747052658342884        3.27128127829922        2.54022432386659     
   6.87052085822440        3.74403336157522       0.175400289885999     
   6.67478793901284        1.57015920041531        2.13926528491402     
   4.55317930319540        3.51261203512377        2.01280692127994     
   3.24554540644344        7.51979976366983       0.197314988190043     
   2.46133892195452        5.55880873407872        2.73584583688070     
  0.936654979560923        7.75540391906651        1.88352072008657     
   6.52347816251965        7.21329856065482       0.404904352297649     
   6.72000970089810        5.36621584814435        2.42784673497591     
   4.81999183197301        7.33946098268787        2.72141843076084     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.867727762248     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.318193990070582      -0.674871928641175      -6.458651417813634E-002
  0.350781879658600       0.436161673454148       0.988763529336636     
 -0.728619626347397      -0.251329614170697       0.251791569458429     
  0.738145802601100       0.649563207203815       0.396638547962379     
  0.767089927956330      -0.283998404031532       0.629489189142732     
  0.376650884848894      -0.159741403999472       -1.29255115197844     
  0.192633638730181      -0.976357949269407       0.271053694760319     
 -0.707767924091601       0.562742900270447       9.441574882487454E-003
  0.463309818135620      -0.632485626228431       0.283017495594612     
  0.648909779191333      -8.860329637805170E-002  -1.59101004587053     
  0.808184190896762       0.461595412202314       0.250442381171425     
 -0.508973997430016       0.444756900372642      -0.637980844400512     
  -1.55388707742717       0.708434167682005      -0.567555429228871     
  0.635684010160890        1.97709758781467        1.61285776201456     
 -0.715247452206816       0.639435355616625       0.924035925388761     
  0.742042682005335        1.25574775735236       -2.01856275458286     
  0.673304237155545      -0.543308898602826       -1.80385736585587     
 -0.423022506175659       9.800910799724492E-002 -0.537452179245798     
 -0.170621744308218        1.10995308684706        1.19431980711144     
 -0.394532844470687       0.265577433677514       0.126001107063078     
  0.190552478576282       -1.38827550920601       0.481701831174204     
 -0.569826320350132        1.02352897898838      -0.341106319785433     
  0.404428474787790       0.109338341812003      -0.228526637083758     
 -0.718242987533779      -2.731312839151529E-002  0.989626299475248     
 -9.718655351585276E-002 -0.860208602535283       0.985915353257440     
  0.473158621117308       0.457915645422722        1.08822055621171     
  0.296850189223807       0.387148049366525      -0.436836809836662     
  0.549875059620229      -2.652551682177818E-002 -0.784960312806950     
  -1.79217785463098       0.788704338962771       -1.36721171044959     
  0.176060319513433      -0.227142092922307        1.13066117446878     
  0.567455096755263      -0.276846533950066       0.280305224218546     
  0.822759481647062      -0.718905007844136       0.342738636877829     
 -0.423329861273890       -1.21662159027338      -0.233042668140556     
   1.34529861168114       0.749516902567965       0.660653634131223     
 -0.893083208172562       -1.61447064408645      -1.679015918556844E-003
  0.572793438943158       -1.10707101587381      -0.630592297563388     
 -0.372617056983933       -1.00881848959410      -0.546737997834911     
  0.559506522070362       0.471421159689637       5.523994988245870E-002
  0.120762084195082      -0.589144852239610      -0.118380939433248     
  -2.06937099445433       6.048616248385260E-002  0.248340926717255     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.8591258284777       -11.7844134258541       -53.7720769228046     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.27211710848618        3.23557917592049       -1.66691133818443     
**************************************************
     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
--------------------------------------------------
  5.575442681523052E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92002054942334       0.288004072328781       0.290934392115415     
  3.405103967826114E-002   7.81559989360202       7.217337925985537E-002
 -2.826024568804206E-002 -3.088876522230367E-002   8.12649154509963     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.743865175960932        1.40141559902381        4.18525621199712     
   4.56617359080813        1.42208396212920        4.61754203732151     
  0.722622174805220        5.03172415927610        4.33292405379024     
  0.455682866368713        1.56322488548265       0.268681251426539     
   4.29403041554285        5.57370858465260        4.25176341698085     
   4.49372396766364        1.59718277034503       0.502506283583232     
  0.775103482515465        5.69835711428286       0.230366620408042     
   4.95863343190455        5.41890265140206       0.425967581687699     
   2.62272170373268        3.52752720863732        6.47669431874297     
   6.56597233285676        3.49030100350368        6.38202793656853     
   2.69336762272572        7.35899323676448        6.51883853879706     
   6.69566313247178        7.33456201243726        6.47858994734570     
   2.66458362733266        3.43833255517873        2.38774342921678     
   6.61220183902302        3.44307410972775        2.67317653381562     
   2.62380628780954        7.40258882625397        2.37040696841154     
   6.77765326519100        7.31152854900784        2.56450331265113     
   2.96142995666929        3.44729209365671        4.56002043044113     
   3.01040000808398        1.53580925105589        6.47741618445567     
  0.553021373569872        3.00032980719417        5.86347236418576     
   6.13462872607597        3.30667387030302        4.37998016848900     
   6.22995578583530        1.60668922716413        6.93484423782641     
   4.64321243317317        4.00800720558861        6.77253683325800     
   2.44853774605362        7.40226328396441        4.60668587019019     
   2.13301640903994        5.41975365277206        6.42311077012376     
  0.520843994288895        7.47252991377961        6.91464751842504     
   7.38522744331749        7.34264683898421        4.34981196338203     
   6.80777758177961        5.52638851265549        6.55017308763025     
   4.94779591530775        7.04557169200550        6.01892964469036     
   1.95763625241578        3.54584023063418       0.293588197243455     
   2.88683943765115        1.55095154038431        2.63651554371457     
  0.556270461204688        3.07814234467706        2.58099485624850     
   6.77527400306064        3.27698568678924       0.781359640731794     
   6.40773068319674        1.34726012980784        2.54965629429149     
   4.72019737283053        3.68304135603493        2.00092496521403     
   3.06476512998449        7.02789456791821       0.313071477458231     
   2.47716318904601        5.32090692271052        2.29464719363742     
  0.853416296570450        7.38243247955388        1.98750541033972     
   6.39932870160527        7.37832484417891       0.666366068608219     
   6.81374561394581        5.44971183981982        2.64251873735634     
   4.64036087249534        7.15812307128842        2.63112604177944     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.730117316831     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.170331532795174       -1.70006003431119       0.171703931206632     
  0.135081621964271       0.267899835528078      -0.805700351049139     
 -0.710541057633517        1.13841684958361      -0.169088265660882     
  8.256732649276555E-002 -0.326296261381592      -0.378345901794493     
   1.30443610309981       -1.37049706819872       0.584918426012557     
   1.86517095580156      -0.316190290683635       0.143914475223892     
  0.228624700522890       -1.63839132586338       0.584341404317830     
 -0.174959331859465       0.926864088257860       0.413841977666959     
 -0.299167669835905      -0.435266964541563       0.949817937208951     
  -1.19887058792843       0.788214671262737        1.22476318701573     
 -0.329888738303879      -0.604856402528861       0.392618093831108     
  0.275504811042057        1.98066265294321       0.883334970756440     
  2.284912310612481E-002  0.257569945743345      -0.765608446103475     
  -1.15833087260816      -2.140957258370432E-002  -2.98943915432416     
   2.04394263473554       -1.06554152334902      -0.129801167445339     
 -0.926951566236158        1.15849112271435      -0.108578167806014     
 -0.335741796942502       0.498677919957571      -0.646796211415545     
  0.190246870999258      -0.525994913551666       0.773992742259759     
 -0.914899835159315      -1.383048937542253E-002 -6.417094190697131E-002
 -0.310729996147104       0.114779908627760        2.04925677286060     
 -0.119616361901754      -0.249837312247618       -1.59580574435372     
  0.803455427788004       -1.20818593258448      -0.187268772697161     
  0.445085032103376      -0.169803189505731      -0.545806588433533     
  0.452166594518958      -0.153574918748412       -1.02970033686048     
  0.488557993792951       0.777692012339589      -0.885966815002435     
 -0.424909396617416       0.498831813272896        2.01411367233925     
   1.66058922701316       -2.20456927979710       0.284020304787701     
  -1.69264189740859       0.984106760290917      -0.613025128856270     
   1.25048135024908      -0.986760343398060      -0.804766415409963     
 -2.909392188332201E-002 -0.660915338461979      -0.669099205597611     
   1.22379464379782      -6.413529149198138E-002  0.961366366843987     
 -0.230386139208104        1.34368280746182      -0.823819376063162     
 -8.111940961606200E-002   1.71438195032229       0.405326997357388     
  -1.43615705717707      -0.543833630144122       0.860649613911618     
  1.440961947635427E-002   1.41781448415851      -0.671191301546210     
 -0.210293782556391       0.577130710444033        1.50387810609312     
 -0.791364599461058        1.13322757404982      -0.837066665760265     
 -1.040051959730030E-002 -0.455784488978008      -0.228136506228481     
  0.114632483277875       -1.11672343840894      -3.299835173003713E-003
  -1.01906894736149       0.258516456890964       0.749642702383048     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.4890324656665        28.1142681412304        10.1450626851466     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -24.4516178796561       -4.47498911832551       -28.5605290479335     
**************************************************
     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
--------------------------------------------------
  5.575442681523052E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79443354572396       2.857835027521471E-002  0.130699381765763     
  3.571765662192607E-002   8.07805609152627      -7.656366413259902E-002
 -2.817503514570353E-002 -3.079562914508564E-002   8.10198847628531     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.75039234316043        1.84733267179794        3.96628910789742     
   3.72178871117817        1.28257237593795        4.49631798523823     
  2.999834547704121E-002   5.70016080256973        4.28976317838411     
   7.44216817894127        1.44320438354556       0.197848121625993     
   3.74193341403572        5.42076292437069        4.41238409945223     
   3.69069967232720        1.38263915811167       0.490674909353107     
  9.093245187192892E-002   5.56212357937576       0.219490154718778     
   3.88790889064051        5.09382691224198       0.322619852928648     
   1.80471337732268        3.40963324206356        6.33294750355698     
   6.04057080570784        3.39131197197092        6.24132596930266     
   1.95242289942166        7.57335868877866        6.39766020432264     
   5.66373769549740        7.41756936461215        6.41043156733489     
   1.83412192830950        3.52025752024975        2.33461048506700     
   5.73583867497360        3.53472277763999        2.27387250762063     
   1.92560069403482        7.52686199103973        2.31434086766563     
   5.59070508675373        7.31550564191303        2.42792008694117     
   1.58247535148938        3.59047112189704        4.39207316884206     
   1.74821147145564        1.56815730986692        6.33912958718692     
  5.177873013535365E-003   3.60431768293304        6.74969517831936     
   6.47570355209562        3.95688884658055        4.12860189179833     
   6.41649466590974        1.51735356935936        6.05587662400856     
   4.29344464534077        2.93755721363704        5.79069159970697     
   1.94698759564124        7.32326202213565        4.35094472556965     
   2.19046172180596        5.45211711578013        6.26920288460109     
  2.042257258076949E-002   7.22021687593310        6.54248859246877     
   5.80341138417855        6.94912670152071        4.23732078629139     
   5.41149140279331        5.43372703279110        6.62314573165617     
   3.87249063310711        7.68794200874217        6.38173624201621     
   2.41632966420277        3.52403926752810       4.851904608989013E-002
   2.08119381927227        1.48994016447297        2.47447292203848     
   7.74567031280041        3.29892228657809        1.71922245606136     
   5.37370553458948        3.04189265049267       0.427381043009558     
   5.47101360579893        1.34263040120498        2.91601399066693     
   3.80478301908836        3.64541177644662        2.63114134081767     
   1.77463310497712        7.55731353244948       0.233964825085909     
   1.66832732205378        5.40177798720640        2.31769347774670     
   7.68536937293094        7.81157278830389        2.71338168992280     
   5.76635015909466        8.00028317926100       0.296735635648350     
   6.16148718463677        5.63657385195936        1.97391283132424     
   3.74250969441506        7.00265193606728        2.39143835291687     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.761690124687     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.00340919045655       -1.58374961083923        1.26022698593894     
  0.245388858041284       2.888526001685159E-002 -0.706584236338022     
  0.545888138996814       0.866782039418066       4.965022817151956E-002
   1.09845585959343      -0.216140761241671      -0.657768792093727     
  0.138944067905301      -0.400650005257442       0.522922720577128     
  9.032578263304526E-002 -0.219267160287368      -0.213179263998562     
  0.140002055224182       3.633642782748929E-002 -3.974068330223524E-002
  0.655874645676798        1.86029361471531      -0.374524896676204     
   1.59528197439608        1.05737211037655       -1.00249745862428     
  -1.14159920395723       0.281176929624475      -0.165543911590386     
  -1.36442656212212      -0.970085066325173      -0.473034178339199     
   2.48557724651629       7.771823929037325E-002  0.122233733054097     
  0.603473267730098      -0.271818680535787      -0.555409434213312     
  0.940058493392428      -0.212896018844823       0.748458658095750     
  -1.65945155139619      -0.496511583700735       0.336856616727069     
   2.14259513380866        2.43576919203452       9.661812658629076E-002
  0.210065444555248      -0.259214811264575       5.531648765457278E-002
  0.196054560541255      -0.623166408954074      -5.328787096275015E-003
  -1.63110139162362        1.05657044024039       0.611606471284282     
  -1.07769718715935       -1.15756916443991      -0.234610037800288     
 -8.394343271891540E-002 -0.292519264008113      -1.575129661324098E-002
  -1.05189158270700        1.40573881057655       0.425304777348214     
  0.624563290405492       0.664392443054524       0.540698519158795     
  0.188050993579980       -1.43519338759666       0.522382849114077     
  -1.22506679997859      -0.451925102921060      -0.745361041875328     
  -1.62172516395621       0.208153870045475       0.857525603997982     
  0.510225002618597       -1.10327445459059       0.105100979212928     
 -0.763443755096624       0.993353318410675      -0.126057669569844     
 -0.459196399677004       -1.05647253823216       0.942230430717446     
  0.339993868333637       0.415787197580274      -0.331026531040169     
 -2.410826321180526E-002 -0.347499601651447       0.965394900988250     
 -0.195527180811350       0.161883326829428      -4.341585214324225E-003
 -0.146914665720804      -0.340400703722707      -0.603742467050075     
  0.286040729562933       0.626125236660212      -0.185237897185719     
  0.698689317139491       0.308015193678611       0.865178537788087     
 -0.600069711638704       0.208725985057772      -0.645794086627405     
  0.851285406408359      -0.263434877344060       -1.11880385151110     
 -0.830261606080315      -0.346741890934778       0.900482931143988     
 -0.597180801388505      -0.814871008845041      -0.914017468275304     
  0.909877375489647       0.118079250927426      -0.774366774807415     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.0837799990898       -4.29307982448109       -28.1217127132804     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.73037871124961        4.46935201546803       -12.2892430068063     
**************************************************
     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
--------------------------------------------------
  5.575442681523052E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78635108718573       3.763981663054655E-002  0.125877847514440     
  3.572436052896154E-002   8.08255879158763      -7.279079701157046E-002
 -2.818003884207957E-002 -3.080109824136596E-002   8.10342733485773     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.73902120397226        1.85851605843563        3.96767069931797     
   3.73653161283575        1.29945566613431        4.49560251860086     
  2.543370140431804E-002   5.69213874535369        4.29501777372808     
   7.42884482616413        1.45112301681121       0.162760580458576     
   3.73286477688674        5.42994543184190        4.41635284331549     
   3.69260793878649        1.38351717775878       0.468502568980852     
  0.108339950916251        5.57183292994591       0.230368682183988     
   3.89214736719410        5.10449732626078       0.315469183629691     
   1.81852872715141        3.41724966570097        6.32969660155231     
   6.04143282392888        3.39955505648967        6.24730623043180     
   1.95644640435789        7.57904798750548        6.41517618634399     
   5.66108692425132        7.41013728229182        6.43445251750578     
   1.81284717192630        3.50806692627156        2.30608965749298     
   5.72748946015294        3.53953267819684        2.26718375402459     
   1.91083657791732        7.54974462600423        2.32013847962761     
   5.58314291473878        7.31964256012485        2.42322586014784     
   1.58315444289437        3.60414410629981        4.40359334073167     
   1.75747369595531        1.57483495894351        6.36856374975036     
  2.906489505082130E-003   3.61351698511807        6.77546523638055     
   6.43736937576889        3.96490284732317        4.06114600647441     
   6.36309712688715        1.48239326510993        6.04360783050165     
   4.28699958196922        2.90196906976208        5.81486395940487     
   1.93816721600235        7.37410056122949        4.32945251137086     
   2.19843890016603        5.44384760784354        6.29444129337174     
  0.103382481256617        7.27228540408655        6.54628098986173     
   5.78256907953825        6.94363097154096        4.20534192245090     
   5.40581591201099        5.41914211096391        6.63886279154791     
   3.88535019554503        7.73280046685608        6.42309480209002     
   2.38997832121360        3.55361947283370       6.068901364703664E-002
   2.05918666245319        1.47090817487909        2.49543577131175     
   7.66662850271625        3.28292075016440        1.71718656196757     
   5.33939269926892        3.06595659718046       0.412296188364596     
   5.47497966638071        1.34871062178705        2.90012455726557     
   3.85453076082343        3.70568444685231        2.65847588807259     
   1.73927562342509        7.53527214079499       0.234056691250831     
   1.67028006242451        5.35081704411931        2.33913516619850     
   7.65592247157787        7.74862811902822        2.70602541567711     
   5.72383419959519        8.01129839621469       0.302024948579263     
   6.14620933135686        5.67377747246864        2.00690874099121     
   3.71325903599386        7.01241966871238        2.35931507325532     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.913153931782     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.999126461622921       -1.74606276457158        1.16149198426747     
  0.149080766982400      -0.222585163753226      -0.702255253735481     
  0.625124826996450       0.901415654659242      -8.507310535703737E-002
   1.07740245685945      -0.219262508062294      -0.555545750115117     
  0.103050373252102      -0.391710696967670       0.251364030415655     
 -3.451324128267456E-002 -0.214858216034130      -0.301756762680612     
  0.149492532942355       3.568980551806367E-002 -2.835435870570275E-002
  0.457738483770832        1.80455824106638      -0.204627965929931     
   1.60519578047391        1.05884865796753      -0.785062010303348     
  -1.43171437270657       1.957397685195519E-002 -0.154299158064234     
 -0.687121134630151      -0.756029808374618      -0.713763306016595     
   2.62787717930697       0.212072601346885      -0.140960331849429     
  0.833293255786237      -0.521196147025129      -0.218184887280092     
  0.877929342406208      -0.284829470024173       0.468047853792856     
  -1.90440714555055      -0.797976271388556       2.297560721708909E-002
   2.13402829726711        2.46896398223505       6.232938427140480E-002
  8.002151048686579E-002 -0.357556907252978      -0.256961644263079     
  0.125557562402904       -1.03321585482166       3.865477680891633E-002
  -1.97211729244489       0.944134573058149       0.471147729993089     
 -0.758056598182860       -1.05322873787419       0.415447921677348     
  0.294600183633164       0.140595598368976      -2.268339832733901E-002
 -0.838282325411438        1.79536951000834       0.549604165155491     
  0.603133972386945       0.338951923576086       0.506834678951161     
  0.200558677985265      -0.837362634105341       0.327107188397941     
  -1.75853917632270      -0.761170325818285      -0.799221036483603     
  -1.69810584073805       0.211515284669820        1.00408268351827     
  0.702204260963547       -1.04418783468852      -0.142965237168171     
  -1.91972162703661       0.896254279237146      -0.281386727073109     
 -0.428665061851776       -1.11859249950940        1.17957759116237     
  0.358003065733631        1.23924060020619      -0.499255460651447     
  0.232969775555287      -0.275963167126458       0.833480075608615     
 -0.142948951623166       9.538995473084678E-002  9.904495451362741E-002
 -0.214309055652813      -0.699119933173682      -0.574368588159322     
 -7.161295191404247E-002  0.347997910538837      -0.252963415827880     
  0.890065855019705       0.344724635677776        1.59184240142996     
 -0.683993612723826       0.499293346725213      -0.663998470491075     
  0.381121088734107       7.433791622002058E-002 -0.998138004956306     
 -0.431653800328141      -0.374955316232708        1.22482144176598     
 -0.529849469770375      -0.863950915626828       -1.32313390299104     
   2.00567186039700       0.149871905421552      -0.509790718143810     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   34.6093224779114       -2.55161370017326       -20.7269757366517     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.76409307049575        4.79195676409695       -11.2712400570486     
**************************************************
     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
--------------------------------------------------
  5.575442681523052E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77947992659697       4.738737829254121E-002  0.122284032211314     
  3.572635739073138E-002   8.08702337266430      -6.770619098000547E-002
 -2.819133053288244E-002 -3.081344018596325E-002   8.10667436359446     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.72643382229841        1.86612194836074        3.97333333033161     
   3.75297318006111        1.31678992481822        4.49519449020416     
  2.264507721856754E-002   5.68427475269016        4.30211686753700     
   7.41945067235416        1.45978416029625       0.128052026370058     
   3.72639499519114        5.44017967725107        4.42266792934602     
   3.69435769574706        1.38437813313373       0.446226155135979     
  0.125634724698255        5.58033209025562       0.240850519661852     
   3.89758126468704        5.11836458870778       0.309521100119231     
   1.83842489102634        3.42995419361891        6.32651835577139     
   6.03517870075598        3.40944443307637        6.25600883556531     
   1.95587225633476        7.58332536246411        6.43417471651926     
   5.66873428223816        7.40396164029696        6.46066054336403     
   1.79620638861495        3.49359882782210        2.27887719714062     
   5.72563774015297        3.54323722053514        2.26684546272290     
   1.88813923806383        7.56622129436779        2.32767817353495     
   5.58390150627073        7.33442796047040        2.41845890105002     
   1.58810843217046        3.60794511090731        4.42032344182039     
   1.76392776182472        1.56595202128000        6.39830426904711     
   7.76662561360663        3.68223554840404        6.93160287836927     
   6.38833644121917        3.95631928527027        4.00310085042644     
   6.31463269982441        1.45188498703356        6.03633410249170     
   4.26616067680133        2.89951975902071        5.84748185765119     
   1.94099048756910        7.43292778715902        4.31260445474099     
   2.21209192028953        5.41759087807095        6.32537505267510     
  0.154616175634411        7.31108678911569        6.54119835689505     
   5.73506573729986        6.94072132674010        4.20903374453724     
   5.41609633634875        5.38872914590294        6.65577004658762     
   3.87794779947182        7.78848063790135        6.46341571345950     
   2.36084609407652        3.56974900017593       8.749169432343260E-002
   2.04279560968183        1.46498204914510        2.51175363815950     
   7.59077744029844        3.26035572258964        1.73162479226853     
   5.30559214233891        3.09443421994359       0.402600337572580     
   5.47603732515466        1.34615416347779        2.88109833648634     
   3.90738177578192        3.76924562316569        2.68530418239529     
   1.71746373669891        7.52209310379475       0.259125845153591     
   1.66219748364912        5.31410308097248        2.35169750978155     
   7.64222849708986        7.69744364129559        2.68711183532164     
   5.68242280542672        8.01928033111702       0.322781485368199     
   6.12657718516616        5.68531086818391        2.01967116032022     
   3.69625086712601        7.02492939042876        2.31887327676392     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.121940274315     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.00287866969754       -1.82001050537915        1.03843177283731     
  0.149254464445309      -0.396400671889874      -0.632187256305622     
  0.342669997540510       0.864463537551881      -0.280925121320881     
  0.973013711649806      -0.185672403432396      -0.388350602758882     
  0.236228053243976      -0.333946975269243       1.173466907375856E-004
 -9.936401291934939E-002 -0.235246515251256      -0.310941858388974     
 -3.746415685541184E-002 -2.917544647443530E-002  0.109308667831447     
  0.402082478266435        1.73485527574669       2.785431737767942E-002
   1.25171736658937       0.688031285799053      -0.265638760378520     
  -1.74176459382009      -9.510553614472565E-002 -6.431904904290485E-002
  5.181778526653438E-002 -0.427188890426795      -0.752869378494137     
   2.19714253363999       0.239661666046474      -0.372383901833601     
  0.980560828301874      -0.658144567243370      -2.081176825244778E-002
  0.615680302646848      -0.290960016216985      -1.579356296015237E-002
  -1.51853685996166      -0.973676917889787      -6.591615712676968E-002
   1.75016584251205        2.33121962340564       1.702333757129713E-002
 -8.516798206517766E-002 -0.383713115056396      -0.520212688231712     
 -1.287313231928281E-002 -0.813390569429637       5.164070200812769E-002
  -1.60319583835490       0.665402095063607       0.169169106245752     
 -0.171276277722896      -0.744741651425917        1.28181945066959     
  0.565448951362287       0.575139972420402      -4.003903288913059E-002
 -0.742959665500840        1.90979556987495       0.551773704041679     
  0.462459750017815      -3.523384970193095E-002  0.493752199771912     
  0.151909565154248      -0.277975410390860       0.143572384855710     
  -2.24673454373595       -1.03701200670672      -0.800147304587304     
  -1.37711289068173       0.223286696404153       0.979149424034793     
  0.771544431451955      -0.832914896861697      -0.325291403460195     
  -2.12912853087886       0.618363847177543      -0.369238428657346     
 -0.476977439870799       -1.09409812030184        1.18050146285188     
  0.335549841943292        1.58163809744538      -0.592104762049447     
  0.856813948142086      -0.309134387292056       0.621160724385577     
 -4.392884047557903E-002 -4.713411716948305E-002  0.179826917967391     
 -0.169352416253508      -0.739139315368872      -0.451928863101707     
 -0.738364546676147       9.383170336572590E-002 -0.269604415763253     
  0.873632813237876       0.352968898010839        1.74770476089607     
 -0.777534219636954       0.776160292179130      -0.574562828568339     
  0.298243974639021       0.310561724297490      -0.736090016780917     
  3.764881138819824E-002 -0.390424280984413        1.23198228387637     
 -0.340628820612544      -0.905452542744468       -1.54672758453186     
   2.00218513778721       0.132537510079941      -0.405753736979451     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   34.1933849440616       -5.72597067726969       -20.3358211504130     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.488568986808908        5.20391604878918       -10.9666341233883     
**************************************************
     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
--------------------------------------------------
  5.575442681523052E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87655169638127       0.211124699097821       7.550846109351335E-002
  3.544888110884781E-002   8.02510223045923      -6.605370922082290E-002
 -2.812367137891469E-002 -3.073948797270534E-002   8.08721835646119     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.69672004699847        1.58604708902194        4.24736698580835     
   3.95089123537555        1.44138500194582        4.35801712544812     
   7.71644412063459        5.54116196369088        4.28582428398020     
   7.82168904288663        1.73045875586430        8.00992694671170     
   3.93087782244655        5.40949206851755        4.33920311187633     
   3.73547883698849        1.45756474784628       0.331572902395174     
  0.197214400842209        5.43989321724036       0.254947085612218     
   4.03109418798453        5.54390413545568       0.368428509294535     
   1.92292096172042        3.52646570584810        6.09568198531177     
   5.69945416868250        3.61370940503747        6.24321317525142     
   1.92858357818719        7.34834101620565        6.11510126518807     
   5.85390822712290        7.68605349690699        6.19363977799966     
   2.08002710361457        3.51970883765938        2.44143467405308     
   5.99040654230586        3.54693720313839        2.17162833095627     
   2.00199719588322        7.49771488966088        2.19420170908434     
   6.07935259884291        7.57135034854697        2.17157290353627     
   1.32595021551910        3.66700188283709        4.24829917470162     
   1.31377017487637        1.48763108556086        6.14762179830255     
   7.56505634021403        4.17820537235131        6.69276582171408     
   6.19510410285370        3.81922606507020        4.27670689561926     
   6.16739539350194        1.71046911362358        6.02190961628852     
   3.96431459323021        3.14369843806445        5.93342406638145     
   2.38623809679639        7.41115153537421        4.10072264794976     
   1.99407444266669        5.42056856913965        6.45711526786870     
  2.443736745226342E-002   7.41036202828484        5.75383002546697     
   5.44756047909953        7.32134290723629        4.03645959247465     
   5.26996345136214        5.45698088466702        6.37376234982338     
   3.95551491796413        7.81715363018547        6.49899719486318     
   1.90930892245178        3.04619966770855        7.87290660130365     
   2.37142598010732        1.55435895063565        2.51626356082130     
   7.79548610698658        3.26021533426461        1.94053812905090     
   5.33342136867998        3.17723182654845       0.354574800738633     
   5.61138852690869        1.45976119179830        2.59050031778898     
   3.93884727744410        3.81082212128283        2.45001866225758     
   1.54846810086588        7.68934540596214       0.162316295123505     
   1.84021317554833        5.33494000050767        2.22336262546564     
  0.136440608932631        7.60342742502135        2.46294709186884     
   6.07183515903932        7.73860824296879       0.280220449362868     
   6.36054657576539        5.60108169037355        1.93520566929318     
   3.81621909651102        7.37413291813799        1.89737721706588     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.244872389230     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.04063499293418       0.398477556987876      -0.396617002154148     
 -2.601752182433389E-002  -1.58534141778279       -1.06179276059135     
 -0.196352922959078        1.45711044618107       3.867733622396517E-002
 -0.642474634038658      -6.713119192355295E-002  0.608205519083478     
  2.351575677210779E-002   1.29185533569035      -0.189750596617690     
  0.437361295086146      -0.270859623615982       0.358592764129731     
  4.461098563377248E-002  0.307787261022521      -0.386843670823954     
  0.283456651421488       8.468834063118490E-002 -0.354883155681237     
  -1.53245215395280       -1.70312531945941       0.994720537631797     
   2.19007027207574      -3.073677011393590E-002   1.27128497567278     
  4.616223311020675E-002   1.94758582333598       0.198243942096603     
  0.632322497436603      -0.818302098394811       0.495035829913598     
  -1.21109005208681       -1.70315030969992       -1.17388755877693     
  -1.45126024424162      -0.632147369557118       0.517715996290156     
 -0.533396089313206       0.356059867498317       8.350167649911196E-002
  -1.78018364915694       0.561731897406380       0.158925455275190     
   1.21025567753208      -0.778859399958328       0.604852078344838     
   1.30003637519826       0.621287354139423       -1.94134248141174     
 -0.802329356940713      -0.548835230425392      -0.262580178517791     
 -0.503588274446207       2.899194952551990E-002  -1.27180299820300     
 -0.265770935127768      -0.194792855586529       0.194802794040365     
  -1.46759898872253       0.260591731803511      -0.661227908855180     
 -5.485812034360418E-002 -0.466505941234943        1.50770193365055     
   1.11751221578307      -0.144747674784189      -9.840111483268313E-002
 -0.882336265490457       -1.37754566170425      -0.130523499403077     
  0.895946405122387      -0.463355550289377       0.750689633169443     
 -0.299206157068189       0.410452072875832       0.151039013951565     
  -1.64179594138228       0.280072364082616      -0.118726256815190     
   1.05958331590644       0.994815654554478        2.44599910273479     
 -0.383351611258824        1.16767328951924      -0.258765723494941     
  0.862276581366738       0.116233291201864      -0.216713206313562     
  0.612713552444198       0.721064825873567      -0.730888187147076     
  0.339681403869316      -0.460448007312515       0.162194209813620     
   1.06439357946886       0.561442655287585       0.506961646440765     
  0.679349799329062      -0.539025064416773      -3.408225919933976E-002
 -0.429922252163235       0.456825073574213      -0.820452132564950     
 -0.634047188293639      -7.895594416823463E-002  0.527004404689199     
  0.524167828643191       5.620132350635121E-002 -0.413900561547424     
 -0.772929716430552       0.584869318691072       0.279660512125698     
   1.15391073350077      -0.794240519915175       -1.28234641394484     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.3246107881695       -20.7297997024976       -19.8704003774217     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.5465310579934        11.6929099027881       -11.3887238137726     
**************************************************
     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
--------------------------------------------------
  5.562336452200968E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87715909082516       0.207240645965186       7.640306450425256E-002
  3.540461684399765E-002   8.01241736123024      -6.934960008264579E-002
 -2.809389522685582E-002 -3.070694230483366E-002   8.07865595220503     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.71408191920080        1.57214665606642        4.24369898987042     
   3.93632015231279        1.42033671220684        4.33763231413326     
   7.71328422717884        5.51794157887662        4.27019726904966     
   7.83259210436522        1.73452055501587        8.02832407262078     
   3.94653308773729        5.39423694534471        4.32727486224117     
   3.73654129900123        1.45728151870448       0.344400452859223     
  0.196046686825597        5.42350874270594       0.245907028282109     
   4.02054948383872        5.53879221523179       0.372886721086494     
   1.92531175420943        3.50845309274984        6.06629906475213     
   5.74335198070015        3.60457855549004        6.22126704856310     
   1.93826247143813        7.36224612741874        6.10746201473295     
   5.86515871768235        7.67112754238111        6.20809715570504     
   2.07278256916364        3.51132752614563        2.41105166005511     
   6.00071131604570        3.54514853720647        2.17991223224115     
   2.01001053600840        7.47878415055562        2.18589512815439     
   6.09093971259315        7.56118816718422        2.16536559836690     
   1.36789543644848        3.71528769528805        4.19887724514459     
   1.29820651781734        1.51513465354729        6.17923038693422     
   7.55374934354494        4.16609492274167        6.69383001258980     
   6.21002460907506        3.72660590613759        4.27102810051782     
   6.16030285848065        1.69378441339765        6.08480357621938     
   3.91103218783698        3.13885630596388        5.97831861382718     
   2.40535411607618        7.42046878272240        4.07468789081898     
   2.00967725180966        5.41840245079205        6.40353983844080     
   7.85986820137719        7.59067469402486        5.78917031358460     
   5.46154479578604        7.29658845022871        4.03929864418356     
   5.24967277146400        5.40926623803275        6.37469702020648     
   3.94992439581426        7.83206886417048        6.42944690277391     
   1.89717812082157        2.96640287880391        7.84050485831707     
   2.33129711651909        1.57623939300689        2.53601112970307     
   7.79758720044037        3.28335921120324        1.90784250438501     
   5.31511771029798        3.18850149738836       0.331377775885437     
   5.61009260541297        1.45108339750527        2.57938008184127     
   3.93085546960364        3.79688443363739        2.46494156541045     
   1.56208461248417        7.67441639209952       0.160428784959029     
   1.83207248975666        5.37671753033143        2.17720140803562     
  9.330120730885562E-002   7.58147890707054        2.43227678410628     
   6.09441203697618        7.69990373328625       0.286884263420669     
   6.35450468337918        5.63528531455804        1.91698842864417     
   3.82878784121688        7.35968815347714        1.87155952057422     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.271410004629     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.746070201345457       0.265742808155102      -3.764674573519192E-002
  0.231347664832260       -1.16190589426034      -0.551896639660745     
 -0.196368490924742        1.63871329301142       0.102939771641778     
 -0.910276491207804      -0.270449662949779       0.601516990851203     
 -0.305573575930342        1.22693106861010       7.018333492994264E-002
  0.561709516999351      -0.125734596378866      -3.222776265468918E-002
  0.117518710122498       0.515624024833060      -0.402998847527451     
  0.314838538020768      -0.219133373896907      -0.559382824355675     
  -1.49545160729619       -1.45121335759468        1.15583008452006     
  0.514607774616368      -0.609014412907697        1.54525643169928     
 -1.097451720403035E-002   1.58487783752708       0.137044758173437     
  0.399186026799130      -0.650793293180795       0.267117692457847     
  -1.22686593326401       -1.06851742486404       -1.39518844205069     
  -1.83854467492623      -0.663213437859053       0.138797815151868     
 -0.851012779491425       0.344369750149995      -4.717721342185383E-002
  -2.00790070424024       0.584526128147903       0.200243439879526     
   1.01032410261733      -0.961691197770901        1.13836324515909     
   1.05058529562386       0.165132244801386       -2.85299087292007     
 -0.548252915282167      -0.498502757158561      -0.465039704776867     
 -0.331251684175315       0.350857246369841       -1.28679159806254     
 -1.627726345021081E-002 -0.175418121325564      -0.202095248281536     
 -5.716516939082503E-002  0.111496167392183       -1.03401534749834     
 -0.264993754062239      -0.449600582526192        1.50373638765946     
  0.926510780412984      -0.404500012484115       6.886060893672498E-002
 -0.886191209008264       -1.22866020107793      -8.539555948259310E-002
  0.837164227128041      -0.404368652666161       0.567025713252985     
 -8.322237996778564E-002  0.859280864982377      -2.623736409420823E-002
 -0.948280465749576       0.284567493333844       0.174937902724048     
   1.16525620156695        1.60218859448685        2.83546101064306     
 -0.353530748551968       0.776827090896210      -0.352908183280633     
   1.04209369163303       0.220265717382283      -6.893653807052925E-002
  0.718991922450155       0.809963445866609      -0.228612329334638     
  0.394280760697654      -0.627685564540696       0.101148062377753     
   1.19786334426184       0.547319716791313       0.410902077966329     
  0.697603462007093      -0.521616987839063      -6.309207687940079E-002
 -0.263755967714873      -0.180650061560221      -0.806113442849927     
 -0.140855384961548       6.914444644787993E-002  0.611358852809166     
  0.396285719983103       0.126861689797160      -0.617288717113973     
 -0.817113891309518       0.107529898227423       0.536458462376238     
   1.25828116048315      -0.529370882532265       -1.03190086680772     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.6958169425852       -15.6249751895466       -16.4275398228007     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.2829512394623        14.3892800778248       -10.3931264668053     
**************************************************
     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
--------------------------------------------------
  5.562336452200968E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88041558838933       0.203384956652729       7.702297877047211E-002
  3.535403556273785E-002   7.99998569084210      -7.049913492812124E-002
 -2.806527409864866E-002 -3.067565909097324E-002   8.07042568559663     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.73445761551220        1.55943167119426        4.23981257360673     
   3.92338253651277        1.39641197066734        4.31872316974992     
   7.71237148352262        5.49691197354310        4.25701069517099     
   7.84365992389201        1.73793567285601        8.04839511651849     
   3.96214678727531        5.38102562951960        4.31669317095707     
   3.73855743236641        1.45603055659639       0.357762625067934     
  0.194516884832246        5.40844262146062       0.237358008077703     
   4.01177996668289        5.53331940694179       0.377602349026988     
   1.92126499672527        3.48566856511484        6.04481360233912     
   5.79300991993269        3.59284123453953        6.20622011771703     
   1.94854323258877        7.38322124082319        6.10131573786442     
   5.88178617166456        7.65106253514038        6.22188364874857     
   2.06198892481546        3.49784251790418        2.37608923360882     
   6.00708158087995        3.54202129663979        2.18818634815976     
   2.01595761480844        7.46157699164052        2.17983453031937     
   6.09469335448096        7.55345706738662        2.16447445624002     
   1.42365076973918        3.74947895535609        4.17271657324977     
   1.29904035682064        1.53836163601368        6.17672767346344     
   7.53821653267909        4.14584182829486        6.68944856707061     
   6.22304178339181        3.64037160033491        4.24945877971204     
   6.15583550809599        1.67466319823232        6.14400367418063     
   3.85204506041704        3.14030826598888        6.00872863993023     
   2.42438659316295        7.42824956908109        4.06425101528373     
   2.03921886975287        5.41095984215658        6.35495644376751     
   7.80571321797453        7.54480420731277        5.74734024899615     
   5.49047060207820        7.27085238728454        4.05686545433359     
   5.23547601321671        5.36839620871838        6.37271119934979     
   3.93274216469684        7.85026655061640        6.36766402608756     
   1.90148272110063        2.90846728865913        7.83888320322186     
   2.28505182589241        1.60460899057400        2.55388697094482     
   7.81762316433357        3.30903435999094        1.87729834886752     
   5.31040895205722        3.21257024833783       0.302464189448764     
   5.61565972269045        1.43606392820208        2.56688412324001     
   3.94193654082781        3.79257417685801        2.48496262190277     
   1.58749414472010        7.65085476275065       0.169140094324197     
   1.82363210347520        5.41927922381119        2.11960805433388     
  5.381030084784830E-002   7.56493054919562        2.41576862042327     
   6.12652345637113        7.66248596534914       0.281519365026691     
   6.34230963508951        5.66762030398172        1.91203908422832     
   3.85356079156445        7.33865739513363        1.83536111843934     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.424056372060     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.499996513557348       0.136588768333872       0.104038518245329     
  0.428816504508825      -0.736198689388165      -0.134999420212384     
 -0.120126802974672        1.63291015040710       6.277920222793176E-002
 -0.986265398997662      -0.487171564907458       0.512594474929067     
 -0.604970258427036        1.09829281106523       0.329742562392531     
  0.740043473764365       2.721827592020741E-002 -0.372705557602666     
  9.003443745071626E-002  0.734799937853079      -0.302820129548009     
  0.330315408357410      -0.530109074971106      -0.763374073948483     
  -1.37677738604476       -1.06735518457009        1.43930041254169     
  -1.03260047689097      -0.946255947237389        1.68815748076773     
 -0.146633601334741        1.03316156539430       0.164500434556420     
 -0.122637713237486      -0.447034227615262       1.352631690302418E-003
  -1.10227349895543      -0.386349370462555       -1.49277081731629     
  -1.95024004080949      -0.674511427446702      -0.207394441602533     
 -0.898482963286215       0.382272579695394      -0.108808355202551     
  -2.17592068494252       0.535651587020897       0.124768590495129     
  0.712103238896079      -0.883245168253840        1.32613356080512     
  0.657538514263281      -0.220489705306469       -3.17060019973666     
  9.701507096305495E-002 -0.407853096923044      -0.552890724459145     
 -0.138416183147187       0.623204207802756       -1.16284727344676     
  0.190467097404290      -0.196545896848351      -0.467108870142102     
   1.02149399401805      -0.112586245684374       -1.33977034151140     
 -0.462449836134741      -0.474121592586539        1.21083791688456     
  0.628516751299990      -0.544555517621876       0.186750536644839     
 -0.814670240624376       -1.01832350701425       8.471337374069483E-002
  0.662880067855025      -0.291844684181796       0.375299128835799     
  0.178390924072359        1.19562871695711      -0.196934134107792     
  0.202195321926172       0.308392011333215       0.471525748247132     
   1.11280665849661        1.99296848490472        2.84165050483823     
 -0.217389016130345       0.158748710274849      -0.414186164983765     
  0.955776425481036       0.330527543617096       7.461756336108308E-002
  0.755585068917612       0.742956306745953       0.319571291910004     
  0.362083041290187      -0.607258619975511       1.468383170591814E-002
  0.980470697986218       0.434414526754311       0.246617015105850     
  0.574709864362758      -0.355595941079926      -0.159348204599494     
 -0.136254589986127      -0.788053556623814      -0.674581410202578     
  0.349595961155747       0.200940259604561       0.682377991160603     
  0.324497541690693       0.230297109626043      -0.764100035941157     
 -0.715560157445857      -0.446953564367498       0.654516615219983     
   1.16103552544864      -0.180944166302502      -0.633262713830790     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.0671438756305       -11.2740449232667       -14.5641500968918     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.5328901386697        17.3560360140206       -6.51514506076310     
**************************************************
     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
--------------------------------------------------
  5.562336452200968E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88624688026884       0.197030480563003       7.922888985521132E-002
  3.529956769280357E-002   7.98851383177020      -6.930851026258358E-002
 -2.803739498722529E-002 -3.064518690977723E-002   8.06240879268802     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.75948378648133        1.54489132595641        4.23790042206454     
   3.91212057107850        1.37077318148056        4.30176544032349     
   7.71372495552922        5.47719818920874        4.24583330451996     
   7.85525796752450        1.73941630622729        8.07123789181883     
   3.97648621113301        5.36952316937123        4.30861398216520     
   3.74277226329416        1.45310029345341       0.371369479867949     
  0.192523735832196        5.39773882716189       0.230285777525062     
   4.00487197415098        5.52707509978402       0.382584190341610     
   1.91155620379058        3.45840867407823        6.03165297395483     
   5.84091734046891        3.57234065778796        6.20142061160234     
   1.95586083494466        7.40955037784774        6.09762396926058     
   5.90039465604088        7.62908604385734        6.23806589246719     
   2.04796787283175        3.48392532593136        2.33817094417244     
   6.00730382760349        3.53469380890226        2.20041014518735     
   2.01838590591201        7.44734075381700        2.17685191843417     
   6.08981498134626        7.54774424194278        2.16884551603727     
   1.48862083373860        3.77138846792245        4.17226975004727     
   1.31343815588791        1.55674838692402        6.13514804421929     
   7.52993508457345        4.11496882430491        6.67649773183110     
   6.23041145757578        3.56096551569710        4.22036636071382     
   6.15299120159052        1.65874807125263        6.19635295269027     
   3.80567536197046        3.13934054770999        6.01877923427058     
   2.43687095624215        7.42570320516552        4.06732571826626     
   2.08376271987769        5.40201132821382        6.31067355046833     
   7.74820889358569        7.47785102251374        5.71209559321131     
   5.53152881785051        7.24022961140890        4.08193806614332     
   5.23012384862203        5.33969705372572        6.37247316489999     
   3.91259588984101        7.87067805051689        6.31439734098445     
   1.92007156620231        2.87501971517177        7.86709403907277     
   2.23613219283170        1.63308021928037        2.56890787822473     
   7.85210052364974        3.33457539922492        1.84836866681723     
   5.31905326408887        3.24245608781930       0.277784655434212     
   5.62899958642940        1.41720417566776        2.55550338278113     
   3.97049079830916        3.79597193241186        2.50964376724456     
   1.62140559465020        7.62323959320902       0.185798879954591     
   1.81971634295689        5.45378151987783        2.05176095303678     
  2.763874009856554E-002   7.55654359107976        2.41373279634919     
   6.16469368606590        7.62535417148387       0.263754936804024     
   6.31999466658995        5.68757181660713        1.91868429503342     
   3.88219692612621        7.31511860036567        1.79639276757921     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.712365166910     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.236185392646506       6.155713811675025E-002  3.910863435494057E-002
  0.588873756513373      -0.377020360939891       0.124394200940343     
 -5.313229161900997E-002   1.45660734808701      -4.450165699928164E-002
 -0.914076292192210      -0.647025446102510       0.349845615439556     
 -0.794652270367680       0.966954240723542       0.589218563749839     
  0.970375973708782       0.137467524326663      -0.632240082234124     
 -8.126033102588028E-002  0.910872384435245      -0.172773199300634     
  0.385675972187697      -0.836652035766229      -0.978288796106542     
 -0.936878090225487      -0.525401513820857        1.82610228210196     
  -2.29982345145396      -0.865868618324841        1.60038191772705     
 -0.340017920981155       0.440534005759408       0.215899528441811     
 -0.722159339282520      -0.336942843648092      -0.258429182783497     
 -0.876615254162333       0.289932342928477       -1.34854804516408     
  -1.77097808006701      -0.633375245302926      -0.576000832240084     
 -0.788851187495803       0.477888699633328      -0.102083679626139     
  -2.10284949567263       0.353094589918759      -2.545564124888503E-002
  0.393076190130891      -0.680078774197158        1.07796775927002     
  0.291169219426013      -0.368298560997654       -2.76818823950604     
   1.18817849949407      -0.222282341817910      -0.487076006096025     
  9.108428251214899E-002  0.841995351676938      -0.980804330169121     
  0.423949328249774      -0.304347228614828      -0.609004216168454     
   1.18741871827695      -0.311592247044916       -1.46043854701126     
 -0.590645889700963      -0.483603774013465       0.667711476003189     
  0.285739099274942      -0.741024466149990       0.312107291493512     
 -0.278082987645458      -0.724094575979138       0.348406606559043     
  0.400231153068395      -0.124141913138369       0.133279925756395     
  0.436740331512299        1.22999924990279      -0.348578668266041     
   1.07336501031772       0.312560039573526       0.768281761022685     
  0.883982025055409        2.04395199491552        2.35074121999509     
 -8.048552688260000E-003 -0.577741911929688      -0.407116583602980     
  0.603626159141327       0.419150196729860       0.238306457785761     
  0.679816975864660       0.520475946429187       0.849287058946348     
  0.246276762055492      -0.510333048277080      -7.829405797204825E-002
  0.469953706746130       0.224847786203348       2.065553143226247E-002
  0.351415577489628      -7.340638466126705E-002 -0.279782415871873     
 -6.727686377600262E-002  -1.30937501868438      -0.446078822539707     
  0.607040753518792       0.246353406416763       0.671834587692583     
  0.310028015307626       0.338255587631044      -0.675980347009490     
 -0.471167208176241      -0.859598478106374       0.650975377648757     
   1.00718291387718       0.240108783366338      -0.158113755064867     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.0070448671035       -7.06194728652087       -12.0918849964410     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.4815831897016        19.3359897838832       -2.09320924005672     
**************************************************
     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
--------------------------------------------------
  5.562336452200968E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10097853200013      -0.239194802674244       0.242817279448731     
  3.522199616085912E-002   7.95973803707264      -8.338552514136846E-002
 -2.758801992084176E-002 -3.015401492668122E-002   7.93318689142753     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.669720818925552E-002   1.39109843456765        4.07690419344700     
   3.92193431096329        1.33069170523404        4.22764008412118     
  0.127125753512212        5.36738770393582        3.84183347005983     
  0.131350420196057        1.36653029865757       0.126251084339881     
   4.08657825484512        4.96982261636404        4.31090067834872     
   4.30247374829173        1.04596765587969        8.04169839478545     
  0.111511642273347        5.45831401356474      -2.095659015577788E-002
   4.05002861747096        5.18551325904541       0.143477737455806     
   2.18860611004460        3.24777436116524        6.19495337223864     
   6.04710868093376        3.11267286659450        6.31970001132614     
   1.90256474580252        7.16869460563631        5.95128651279788     
   6.04961071393570        7.09907562651832        6.03403873875171     
   2.08305058731302        3.21421601641946        2.17344261130509     
   6.11585563675862        3.21537738533015        2.33522648290580     
   2.13396564481506        7.18068433786998        2.09534809704877     
   6.01340270494903        7.24661946779209        2.19133390044736     
   1.81721167949953        3.23509883741865        4.19906977403045     
   1.79217449496108        1.39367089908703        5.93325930682055     
  0.100796923822466        3.55907927048953        6.59679315737305     
   6.43653796340874        2.90474178172416        4.32837354269079     
   6.45764491352681        1.31864952280544        6.67398475892616     
   4.08774701441154        3.06332760632675        5.88153946571412     
   2.08875252211894        7.14055768419109        4.06943268303478     
   2.37168565489547        5.20661958585247        6.21081395636123     
   8.06043836728427        6.82864160969612        5.89523981019117     
   5.56494252327540        7.48165122334903        4.17556033190643     
   5.36952443005056        5.00788736201656        6.08101006979338     
   3.84206000700528        7.39199452588376        6.38727616430423     
   2.53409507714553        2.90089535424300       0.198103180291820     
   2.19806614126935        1.24952856036905        2.29313520308200     
  0.111649401729004        3.36159138173416        1.90632775342481     
   5.76240265479824        3.54389068549733       0.330715470770075     
   6.09004637746773        1.15794376591999        1.85458156483224     
   4.14849732918074        3.31675183132586        2.59222909255493     
   1.68363381706219        7.33580913209942       0.171315476132969     
   1.99843170937672        5.19026508595951        1.95487711611846     
  0.113998805004764        7.41987602444453        2.36797799961672     
   6.35463433554799        6.97712979512887       0.331366820146411     
   6.17837381572630        5.20066002741120        2.85745009333745     
   3.94633900793258        6.96196017907982        1.69681528393029     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.134876623422     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.107463031596286      -0.235709063239951       9.320397257280311E-002
 -0.196770370970287      -0.959499520895665      -0.462129657853419     
 -0.206478216949501      -0.210983282949286      -0.270629096917478     
  0.110878407834499       0.320082665072585       0.260107149673281     
 -0.338942362588069        1.74853008808053       -1.29139760668790     
 -0.821991305363222       0.466834043378221       0.974338606287154     
 -0.428675469453286      -0.170297066634660       0.823448942311541     
 -1.771490114378905E-002 -8.602736074317074E-002  0.170865845019310     
  -2.01654732234650      -0.230008936731711       0.188588493051526     
   1.15480741085634        1.34874186895166       0.103741089286669     
  0.954310257568245        1.00212323160472        1.33434341665433     
 -0.332984062568902      -0.140067457037028       0.821578913011174     
  0.696260828421033       1.153465120749388E-002 -0.606426546917273     
  0.244589661094812      -5.159989454105396E-002 -0.404353330764003     
  -1.32727075467259       0.637434856203915      -0.332552937170028     
  0.523432293307215       -1.12685071055937        1.29959315037279     
  3.334766273528125E-002  0.897832329540689      -0.490738955457855     
 -0.182723139109561      -0.124999799400458       9.577703668423924E-002
   1.20154465868587       0.223813865604163      -0.335923770803807     
  0.145346223758031      -0.414098187747413       0.587624087266701     
 -0.649148498682141      -0.770661871417222      -0.290170050034965     
  -1.97071764021643       -1.91941291179643      -0.344411788431090     
   1.00958876224227      -0.350412081757835      -0.343504331586088     
 -0.417548459650554       -1.66235888745983       0.408919163118983     
  0.323850123581544      -0.525248532312480       0.189526569889483     
  0.116304875966320       0.750264889851164       -1.70742051186197     
   2.51189375600941       0.681664904074080       0.514683081955279     
  0.727870902203854       0.546774077784168      -9.758446086345891E-002
 -0.163256765925024       0.616782587747318      -0.103949015027465     
  3.904150296967226E-002 -4.143672259136318E-002  0.616575454083289     
 -0.748064630502506      -0.493351772577044      -0.174249269607473     
  0.289275757747950      -0.206134400820713      -0.139508650158712     
 -0.215256543418851       6.291670526088250E-002  0.413286816923651     
 -0.275686987333633      -0.632667629212488       0.171437612489968     
 -0.485019336579599       1.409272510202771E-002  -1.28941513115775     
 -0.437593469722637       0.194336874342737       0.113263095588328     
  4.601925450130528E-003 -0.107841546186214       0.110530436901929     
  0.151904951036707      -0.670855358958246      -0.209975024980594     
  0.283885580913976       0.681658069473826      -0.697252190960445     
  0.797123029581216       0.937783991221491       0.340481147128775     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.0813114423839       -33.3143135936932       -15.5950067331964     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   25.0700503741948        14.0383421883797       -3.53867930951559     
**************************************************
     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
--------------------------------------------------
  5.562336452200968E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09508131163045      -0.244987236664035       0.236023679316349     
  3.525594047005147E-002   7.96530335318303      -8.613612476837409E-002
 -2.755042310386116E-002 -3.011292118440900E-002   7.92237558360275     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.700831488575481E-002   1.38689754095220        4.07364642501055     
   3.93100207686612        1.33530509821665        4.22768308829993     
  0.147205598773758        5.36174630276213        3.82583172540691     
  0.144720381620116        1.35343449620719       0.107879489737696     
   4.07477480018813        4.97243881690277        4.29372695240826     
   4.28577328199735        1.04019481865797        8.02357122528194     
  0.128828806260288        5.45951430216141      -5.369294755896184E-004
   4.02991316733751        5.19779478318692       0.135550990466458     
   2.18214473099842        3.26530733160819        6.18156804462308     
   6.05380656787858        3.13209761462470        6.26815907464547     
   1.90775293630748        7.18450397182296        5.95790128323053     
   6.06408454854070        7.10385221211836        6.02690388684957     
   2.09412667438704        3.21954828793257        2.16171973631403     
   6.10848248761582        3.20208346799841        2.33805072525664     
   2.11360384508687        7.19486605642598        2.11201186938572     
   5.98489240099326        7.27986996180846        2.16898407942108     
   1.82621016814525        3.25424987082194        4.25668157140707     
   1.79541562895576        1.36536101589981        5.95161237871204     
  0.102459633624261        3.56998806491069        6.55771210589842     
   6.39744800981222        2.90475678478451        4.28255471758191     
   6.47006419556377        1.34448899113108        6.63037018846282     
   4.09566310026355        3.02062444760896        5.83671139659720     
   2.06990652135774        7.13051703717825        4.04651605443875     
   2.31501083787884        5.20975456698166        6.20364363697002     
   8.08289164451836        6.85852950805970        5.88991708739047     
   5.58532540383063        7.46550296653979        4.14639217435964     
   5.35584969351961        4.98081734932843        6.09730239181301     
   3.87450399090679        7.38036688434014        6.37051615553713     
   2.53637390469186        2.90713827156780       0.233433846289749     
   2.24685188538812        1.16500508264241        2.25688363583912     
  0.157967596442433        3.39918990289946        1.98922480932621     
   5.67763761112296        3.46762525203850       0.363879571283352     
   6.10572627445362        1.13074963856617        1.80681287286396     
   4.12226834170588        3.30230827557727        2.56780476053253     
   1.70150549049507        7.28863563180096       0.164499007208933     
   1.93785495027406        5.17679191832007        1.92026402083748     
  0.118645194370969        7.40307025913361        2.34476410323551     
   6.37384132888253        6.94855277077037       0.333376492135418     
   6.18463670542703        5.16975903379255        2.83273982926070     
   3.95569577569795        6.97468100333752        1.69530340424732     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.930648782625     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.033090859547850E-002 -0.272720180748489       0.183507023916195     
 -0.212478055714240       -1.15867156145577      -0.632364248552847     
 -0.277181897183843      -0.185439854638818      -0.190190176535141     
  0.104219937940712       0.268932860638992       0.190085142642380     
 -0.142240071020445        1.62907500016794       -1.23457019943431     
 -0.821000180072173       0.760868565515998       0.994156288890052     
 -0.473385662978343      -0.130429952933087       0.790233623995253     
  3.519334779031475E-002 -0.148972138349961       0.412541092803625     
  -1.98579921080745      -0.685836083953630       0.446619575581946     
  0.882566796805924        1.00396753286802       0.769570331649473     
   1.07772704521381       0.832148269635147        1.08422243528520     
 -0.309650142525922      -0.182053902085624       0.723668678409838     
  0.693334939510514      -0.215421157824405      -0.186375371488870     
  0.149085081942565       5.250370905275517E-002 -0.672653839304407     
 -0.919969694843314       0.269263416881274      -0.833792070070329     
  0.766979282978385       -1.87713219534313        1.30746471700090     
  1.959323769472815E-002  0.677791690798617       -1.01374494916584     
 -0.201197256477746       0.165905798911557       7.513794110380351E-002
  0.814031597086482       0.196469370262765      -0.140951728051115     
  0.225780677295684      -0.542730098855845       6.583010378506314E-002
 -0.580717081086575      -0.895456892819219      -0.357797864851931     
  -1.76303679494221       -1.57020979647281      -7.429921987359628E-002
   1.11335278196231      -0.388551728076916      -0.122644254571561     
 -1.979633433618555E-002  -1.56485986580343       0.364942100485883     
  2.513169781071009E-002 -0.495503918116616       0.178036088673386     
  4.870101224375914E-002  0.869862702288411       -1.62693696821076     
   2.42269605747891       0.760078195015025       0.209527249255909     
  0.500724794726877       0.445357239207670      -0.148958075528328     
 -0.230925657674317       0.567590713968883      -0.859796713911198     
 -0.119394840189948       0.351478726727530       0.741935987485563     
 -0.766103484434399       -1.01757008220684      -0.449636825846022     
  0.615299467890823      -1.597759671323249E-003  6.218003614043368E-002
 -6.652880420590356E-002  0.794763406273056       0.568903014823412     
 -0.796495272612657      -0.482953492506817       0.557057605906110     
 -0.445023406905671       0.276926271001459       -1.08746949656209     
 -1.350439226723465E-003   1.10786952994232       0.268178823567503     
 -6.045177535498574E-003  0.114157256589760       0.187375472156256     
  7.363102249849778E-002 -0.516460286782252      -0.289118766736127     
  0.152405903034065       0.547974133362031      -0.614478450637387     
  0.483903828908363       0.674900376812684       0.359315838881173     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.7406676204549       -32.9970335889248       -15.2032159139332     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   26.6197567260075        14.0479186523914       -7.39687492221050     
**************************************************
     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
--------------------------------------------------
  5.547480160214413E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97076833845661      -0.237063498387257       0.140127538273977     
  3.523013773281001E-002   8.00508802425485      -2.822912222101226E-002
 -2.766525679210570E-002 -3.023843569252253E-002   7.95539705852784     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.79090946901363       0.985106319841141        4.13054498115874     
   4.15912424893147        1.15784942313692        4.27709358973410     
  1.969372243148595E-002   5.27034681610367        4.08124962013552     
  2.684040942394994E-002   1.27152670548872        7.90806039567210     
   4.07875703229947        5.30580629079322        4.14315919130625     
   3.94655837834477        1.42406031907505       0.237406932188775     
  0.151342276466510        5.20387395619010       0.177973515038063     
   4.14890309200830        5.25448545471720       0.254866164405600     
   2.13735379969270        3.23346717873257        6.05202239540429     
   6.02104454545160        3.16023092142303        6.11068596201608     
   2.07981145011967        7.30959257575850        6.06846641455832     
   6.16885647219750        7.00081775155129        6.09512970791707     
   1.97093536722350        3.25992278458891        2.16468283285429     
   6.03948617237831        3.11928364321487        2.13412368279633     
   2.33625471733895        7.34508265694952        2.16953157076127     
   6.32649760838043        7.03039302549749        2.10136997225085     
   1.74173514816059        3.61631479603016        4.23035644030615     
   1.87989973233979        1.33380529691800        5.81118091650948     
  0.173802346046304        3.34108289109186        6.27450065626409     
   6.21860619042312        2.69294909812703        4.33592553435830     
   6.16648047571046       0.978594682174963        6.40035493751252     
   4.02554637863986        3.02450795695680        5.71070813009381     
   2.63853901098309        7.03474088047646        4.14063664513818     
   2.37029582496515        5.15467574584628        6.34633776369387     
  0.137096877595517        7.14496354164197        5.54728613386690     
   6.00102654410759        7.43996245958700        4.25806680449012     
   6.02571061065364        5.19404792484390        5.67330705211820     
   4.04056099007837        7.07651360963222        6.19910550092915     
   2.20472738090320        2.80915241406588        7.92830072472027     
   2.21208814141405        1.38183673987249        2.41265903098152     
  3.421848797673682E-002   2.78974657421756        1.75808239333722     
   5.94286963333143        3.61541984327079        7.91430433252553     
   5.77719519690216        1.17762901535329        2.25604948543020     
   4.33816958298184        3.69907606203733        1.81515770273305     
   1.89095729035225        7.67629011725948       0.284724561867587     
   1.77035144242304        5.13768976139412        1.78881098590803     
  0.115263006391073        7.61465820250261        2.36464113669070     
   6.58704576844445        6.82046967213834        7.91029765789398     
   6.52368280534584        4.96802043039265        2.46576768626772     
   4.36160198888698        6.68124438250484        2.03946176441271     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.278781098677     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.75744298405410       0.835516893608347       0.788225749869480     
 -0.346896458879573      -0.822811941095830      -0.115201996326803     
   1.11909876054879      -1.847950587827443E-002  0.501563998484991     
  0.605274547472533      -5.251630837783186E-002 -0.220161104625104     
  0.137669543843956      -0.334222966475868       0.603510566671496     
  7.401370490833517E-002 -0.760184331255039      -9.666711057405017E-002
  0.293177777897691      -0.363353325873436       -1.15441239295350     
 -0.548701999067288       0.662157398825136       -2.10889113867726     
  -1.70465397704464       0.247252177475122      -0.309511562756284     
  0.932381391370604      -0.162354587783782       0.292902548656090     
  0.438360369623276      -0.758789713477235       0.110390240338745     
 -0.593769823015495        1.66240789490888      -0.124998482420780     
  0.181327557951744      -0.410399404379336       7.299268305363144E-002
   2.09505900937485      -0.772569553178244       9.352723773832082E-002
  -1.28763662064652      -0.163844847243558       0.115607532502872     
  -1.88465163631738       0.290674089311339       0.371273211324502     
  0.793136153528554       0.139981978253102       -1.44760061962578     
  0.355534733495485       7.391492191056281E-002 -0.236093144237318     
 -0.189309465883627       0.621855101406477       0.562674903597035     
 -0.196409187573930       0.856061684795735      -0.746017226608063     
 -0.386774609981244       0.184191623465662       0.640493112990865     
 -0.163471079019100       7.886439294306943E-002  0.675336841901370     
 -0.992685897991104       0.416146421358058       -1.00126720605700     
 -0.503474966205033      -0.938984546013569       0.568985095974494     
  0.755234304430314       0.169772410570272       0.512051956375763     
 -0.952663252530693      -0.415803080880514      -0.598306873410255     
 -0.304728499003012      -0.922927976211454      -0.244365465607428     
   1.12583927391524        1.05801692550616        1.04664410667134     
  0.536863516215807       0.512874673295971       0.863945418946554     
   1.82093786733107      -3.281000237175815E-002  0.463417767877668     
 -0.872045659498453        1.15479418061672       0.313158082998094     
 -4.603022338481298E-002 -0.510885331956818       2.333368420457374E-002
  -1.05328978110675      -9.569417382262356E-002  -1.33148163522076     
  -2.47860024981548       -1.51551094579289        2.00253750075899     
  0.739498019513102      -0.257258180246886       -1.52386309801113     
  0.367942212136504       0.399130758651091       0.419952445272667     
  0.731042542017954      -0.941781593633097      -0.634950042097083     
 -0.273532923614650      -0.429135940907659        1.62023272843063     
  0.263054235788063       0.558371299262079      -0.527743212674494     
 -0.366544050540912       0.770252387211983      -0.239650725349924     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.02843694063704        6.79853218316763        15.2913031766857     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.08848334281896        7.83158738667068       0.867574751092839     
**************************************************
     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
--------------------------------------------------
  5.547480160214413E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82885106924398       0.143386570247799       0.143732776906070     
  3.530341153644086E-002   8.11449184412629       8.933508107203150E-002
 -2.768895052670766E-002 -3.026433321081948E-002   7.96221040837617     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.54823306960397        2.21535604439186        4.94418707900768     
   3.63519802586755        2.39668759280934        4.84367426394524     
   7.38187884017055        6.67483652727572        5.37049233498136     
   7.69455426704669        2.52420987053505       0.917202680355944     
   3.64132172416621        6.35526090902045        5.18882007768840     
   3.68162966652323        2.39995888080837       0.934336419178830     
   7.21450534360234        6.52751238118128        1.10502975036058     
   3.62455636111319        6.38919719566442       0.957088165040928     
   1.59545673316524        4.42674816620242        7.07487799039231     
   5.64063323986059        4.40337503247698        7.06041658691095     
   1.68609505497319       0.285727968868230        6.75108099243856     
   5.52667090147533       0.451926596899123        7.10284009176803     
   1.69189022800164        4.32923385877296        3.00481600483261     
   5.55470962304651        4.42608363589938        3.12632914122464     
   1.59606543968996       0.287060773748526        2.66960881798870     
   5.32611061018365       0.414010519530291        2.89275236037802     
   1.43535049865225        4.94961701362468        5.00407283766094     
   1.31322587749589        2.25177017287387        6.64111428236112     
   7.35200897144099        4.79222904722837        7.52561205218492     
   5.82336696135991        4.08966423230312        5.19743909630851     
   5.83371319272324        2.44632103461221        7.34615452271315     
   3.71133869814850        4.10476201481248        6.74913481717279     
   1.41920374206447        8.05271708166328        4.89874489853670     
   2.04402680650654        6.58433209383176        7.32962547142448     
   7.43633089645309       0.142804250742355        7.28089907422426     
   5.71546656764115       0.501276499459105        5.17329872913673     
   5.19727672991573        6.31137340940385        6.97253991100709     
   3.46478269328665       0.461800297923934        6.61434853373590     
   2.03372085783641        4.19471661192573        1.13517595249550     
   1.90973780879658        2.31098426319759        3.20840713021941     
   7.66336562644021        3.99855994640498        2.84979349101748     
   5.25651760289678        4.62762872798675        1.14944469380561     
   5.17981146397920        2.24576547040273        2.97210632770492     
   3.51557784963441        4.41682568875407        3.51776616913039     
   2.10407064279413       0.746764553019944        1.04153631177200     
   1.44562646190395        6.58459366423601        2.06704850818414     
   7.55569398000629       0.713716346262257        2.62778154985686     
   5.02894955290638       0.120415113018312       0.900602126772049     
   5.69471623203394        6.60291801973065        3.19383711686710     
   3.48723064916434       5.681973607971179E-002   3.42290088794822     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.173758207122     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.206542753823126E-002  0.754251552250578      -0.899206068533508     
 -0.147092658921296      -0.557587055146257       0.646377183426955     
  0.545401770855496      -0.829530415867944       -1.08882633335818     
  0.445448984426860       5.431513305025498E-002  0.771302324983869     
  -1.26192106385143       0.137003567581952      -0.805746722975582     
  0.342869267616501        1.03113127397528       2.062654059974187E-002
  0.668612122216133       0.462952265632598        1.74516889908624     
 -0.840237753682828      -0.340829079161062        1.33580534038406     
  0.920017704337427       0.229637017202633      -0.811098897042315     
  -2.95469861842043       -1.05685882012655       0.349082896531408     
  -1.15157729415048       0.181417525020560        1.54652597758531     
  -1.43753584263145      -0.203060283683399       -1.57739031677531     
  -1.03523408584663       0.384189603102227        1.07820643372582     
  0.514476164745261      -0.142229449467621       0.209164908852068     
  0.643425632963877      -0.708728382556512        2.81721229571351     
  0.969123662089296       -1.61465900003583        1.11132001792747     
 -0.649759331270420      -0.236269218815227       0.723347395701452     
 -0.186435639192899       0.356924414508496      -5.703271878532691E-002
   2.48785999172917      -1.570414446368234E-002 -0.664310395890179     
  0.787204257119265       0.325155827910445      -0.377057431342710     
  9.886336495933025E-002  0.371668979354873       0.337262888802866     
 -0.950275507478113      -0.254914570180015       0.373524921380155     
  -1.57311700836145      -0.112553044374777      -0.772060148435747     
  -1.09617998694689       -1.23530188807011       -1.51397505112910     
  0.737395505493028      -0.362180433085916       3.798304339267368E-002
  0.953180507659640       0.312727082972733       0.297067588324512     
   1.17678325364875       0.136050501193500      -0.436050820927554     
   2.02370335299690        1.03031831672231      -0.239788646121835     
 -6.404839306411036E-002 -0.663065054556337       -2.44311836722342     
 -0.254047799343474       -1.22871223470051       0.478771991497475     
 -0.948345184738570       0.520341159561423       9.972430782953262E-002
  0.283601491289800      -0.288395264725050       -1.00427575091517     
 -2.356856922894190E-002  0.724857526857849      -0.551236399820479     
  0.760850065005486        1.03983842825074      -0.336351432450668     
 -0.382372699105415       0.674497870457063       -1.82401863584289     
 -0.191616196467331       0.332793718618872        1.72694237753296     
 -0.927469607006227       0.266907342036247       5.109528917825854E-002
   1.10080754966790       0.736084584982959       2.944771565582385E-003
  0.690214294154458      -0.216375583154530       0.451221449401791     
 -3.388929571992377E-002  1.850618434775467E-002 -0.804655218539787     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.30517853225126       -9.86469795813630       -1.53378681185281     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.72364058966243       -5.96797870458410       -8.18610199134241     
**************************************************
     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
--------------------------------------------------
  5.547480160214413E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82967285334408       0.123301294022639       0.147237748266024     
  3.536470615061213E-002   8.12166172324058       8.071650835188729E-002
 -2.768385832610009E-002 -3.025876737848867E-002   7.96074609962158     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.56291607949013        2.18984290098175        4.94109817791689     
   3.62603794943689        2.40921481713854        4.84859620847337     
   7.39058170077428        6.64849476145301        5.36074089448305     
   7.68205091220253        2.49620730145153       0.942094752374210     
   3.63913039364062        6.36170222501635        5.16592454863336     
   3.67990233882294        2.39582382808519       0.947125645259682     
   7.21915549449782        6.51321147426556        1.11725239286526     
   3.62335079226641        6.40375792954420       0.958107107263304     
   1.62802957707405        4.44837810424643        7.06840993149133     
   5.62196993567921        4.38746294205720        7.07792817223888     
   1.66180512805453       0.299540087880495        6.77837478621939     
   5.51379349023799       0.448230406267079        7.11250594889046     
   1.67923427261318        4.33465984967106        3.01707672331830     
   5.57148943159144        4.42007743128509        3.11577778103338     
   1.60951138075460       0.266011280795554        2.67065998025924     
   5.31704011379574       0.422856562155503        2.87405026417549     
   1.40431360047051        4.94254602955359        5.00793000486701     
   1.29732649394859        2.26967839986151        6.65695401995460     
   7.36066874127729        4.79717387512283        7.47537686698118     
   5.84354574363782        4.07538312244430        5.22712333388358     
   5.82834589861747        2.48477261082651        7.33779880911934     
   3.72702645671784        4.05926455037887        6.69379093496106     
   1.43282628228894        8.05844448816071        4.89497007427563     
   2.03630711331058        6.57489918939234        7.30594229599322     
   7.46589318969038       0.122401566656172        7.27737332255850     
   5.67661375166006       0.476489914388675        5.13858085755209     
   5.18932344380232        6.24449562282747        6.95881873852236     
   3.48184496852245       0.445283258005512        6.63839621385703     
   2.00115688826894        4.18060063628181        1.14320376084452     
   1.90808851844985        2.37205576220364        3.18723884762853     
   7.62045618171371        3.94529839140044        2.86355267414977     
   5.25604413818132        4.65226651005804        1.07193461637385     
   5.14578139129415        2.27612971143644        2.97060372480706     
   3.53906828200988        4.39829863753069        3.47916460651673     
   2.13623627651645       0.726530409851647        1.00999163928881     
   1.47056788828397        6.62927480309905        2.04605486389473     
   7.52428851929414       0.675477939200589        2.60045875194927     
   5.05907411053602       0.136593675994730       0.852497173935904     
   5.68173901765000        6.59089739376660        3.18594472413441     
   3.49372573945514       0.139817693455455        3.42795825657156     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.999076955013     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.215331334339149       0.859808226698465      -0.771347201663517     
 -1.609496707303399E-002 -0.700803840925535       0.580994935668447     
  0.442727359000713      -0.891585135229354      -0.886034248488301     
  0.471895343573141       5.752698375426256E-002  0.692429969739436     
  -1.12508566009525       0.293460337353520      -0.735741942866380     
  6.889135866178640E-002   1.17684982398594       5.829745638501861E-002
  0.689574187463130       0.343348547145232        1.28478936782373     
 -0.901469088144683      -0.215663741664352       0.958703307519125     
  0.403860850566708      -1.111322287712241E-002 -0.829348945527478     
  -2.34142123738136      -0.913585494943400      -0.180683907580923     
 -0.277068306331632      -0.133935576153387        1.41134097735709     
 -0.885494071258988       9.849449011261381E-002  -2.86399345349020     
 -0.742551351197624       0.556306287686736       0.768752720096223     
  0.299832428486992      -0.203158163207633       0.172891917265846     
  0.483405049773481       4.766733365603863E-002   2.22639824409898     
   1.17071617466802       -1.27662071884401        1.29495562273119     
 -0.323581122268305      -1.888861007067432E-002 -0.498075431601375     
 -0.189837026801642      -0.307160646085326      -0.160973677580107     
   1.28037014667456       5.165521957551709E-002 -0.196286493640160     
  0.754797537356546       0.407717925334475      -0.372777228981654     
  0.256897962893936      -6.876494093439886E-002  0.504668466125709     
 -0.330319969216626       1.835883518800124E-002  0.611668249744412     
  -1.51386747701379      -5.384859730149855E-002 -0.799562422684180     
 -0.884481980776278      -0.487072652953882       -1.32740910516587     
  0.173323376983700      -0.249050352465687       2.459620075106818E-002
   1.19724049041137       0.293340581427320       0.800618113982250     
   1.02661033822408       0.418841964902348      -0.526633272948583     
   1.40004986092397       0.982749745051161      -0.315750056739110     
  2.144487963833885E-002 -0.566955942912908       -1.42467845336991     
 -0.383918819113698       -1.87428265321909       0.565371277035584     
 -0.782997742107019       0.686067975096394       5.552062865671190E-002
  0.323977470602784      -0.451540040059092      -0.506861097830522     
  0.280246479038548       0.424336273927642      -0.725671297729470     
  0.524274171715246        1.42130756594393      -0.182466278925278     
 -0.634736101618219       0.612471204380789       -1.15039600929217     
 -0.300517125427184      -0.193701444252785        1.77438302350600     
 -0.684151531646155       0.263086136339616       0.127300114730166     
  0.779532523809783       0.320712074815066        1.14129282839505     
  0.551471276268611      -0.280661538670646       0.261120702491887     
 -7.325152611198325E-002 -0.441204569141113      -0.854245786735944     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.22295975576532       -10.1605007722578        5.46137722692117     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.12073032374346       -8.64092373481848       -11.8959447086301     
**************************************************
     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
--------------------------------------------------
  5.547480160214413E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83121563695913       0.102068557284114       0.149351842921403     
  3.543310257435579E-002   8.12965916357872       7.109534240294617E-002
 -2.768196730670542E-002 -3.025670047309696E-002   7.96020231973616     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.57830596522318        2.16468199028770        4.93511159867544     
   3.61726308554514        2.42092398240424        4.85378139039880     
   7.39994673694040        6.62111183313388        5.34801081554884     
   7.67044951829160        2.46828961116146       0.967584323725301     
   3.63572594579698        6.36914831835894        5.13987625429513     
   3.67905061432587        2.39354938002783       0.959904369010813     
   7.22516385049757        6.49963732728592        1.12982483213153     
   3.62057768375598        6.41953936633715       0.959106613203679     
   1.66241774894740        4.47286249674382        7.05531418872781     
   5.59413743500521        4.36790899083263        7.09350444841393     
   1.63567932260090       0.313285653847447        6.81384977023269     
   5.49962274461301       0.447585262074334        7.11053773763198     
   1.66170396204760        4.34170558281329        3.03182256359085     
   5.58802702478351        4.41067516606209        3.10438622053865     
   1.62592190484471       0.243352470566870        2.68369898161541     
   5.31467285859140       0.428426298902607        2.86092541214676     
   1.36502947352297        4.93725719990998        4.99837453978003     
   1.27970122736427        2.27971771244776        6.66943781357060     
   7.39072219605823        4.80187915811613        7.42340005521959     
   5.87781660263220        4.06610361175206        5.24164659317004     
   5.82787178653798        2.52096062845735        7.33114462202691     
   3.72810054256143        4.01771190821994        6.64632460136685     
   1.42490001883417        8.06480471445349        4.88092331105035     
   2.01710048883087        6.55805476435767        7.26118264718548     
   7.49764252436850       9.776659107236137E-002   7.26933478485441     
   5.65543690723893       0.453401836207189        5.10733795154546     
   5.19566812825362        6.18822614928163        6.93401837437009     
   3.51278406281975       0.438970454745531        6.66232726179626     
   1.97127332493696        4.15836460955380        1.12882561153394     
   1.89958802352520        2.41332628558354        3.17106566973646     
   7.56861215182663        3.90312739724852        2.87761344512819     
   5.26164392687071        4.67161532238744       0.992766072974768     
   5.11551299107408        2.30955500281955        2.95385066657459     
   3.57000380697920        4.39988587568534        3.43577237101114     
   2.15715850105026       0.716897523672809       0.959774441199068     
   1.49279113941750        6.66696412874200        2.05077802390231     
   7.48131690374362       0.643366806858357        2.57718484980867     
   5.10071735178412       0.158365034104217       0.821405817040630     
   5.67473155160944        6.57493562476582        3.18350920284787     
   3.49623561669405       0.213782477675641        3.41755111138045     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.103606333534     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.512422024406899       0.918800871314691      -0.591628203246136     
  0.210047542723373      -0.919876572243340       0.375125684821103     
  8.825468114077888E-002 -0.886294423630794      -0.572185784502593     
  0.513151192191290       0.119877350870851       0.339360473042155     
 -0.826092050897095       0.539449445237582      -0.547478189200013     
 -3.994366360033862E-002   1.12586592440559       2.731263007531684E-002
  0.663111327019132       0.285427672147443       0.755227096972408     
 -0.781704232007217      -4.444507642598065E-003  0.524294907204616     
 -2.421909325320419E-002 -0.282211693580605      -0.684171409983742     
  -1.00384014224857      -0.558751666343915      -0.965872453442957     
  0.486827753335069      -0.280274875911256        1.05506946017359     
 -0.375413619455166       0.296506774348871       -3.85043502056640     
 -0.489619383954904       0.470360484362790       0.277067931590077     
 -8.713932355736887E-003 -0.308744633484321       0.296146443835203     
  0.270503080416194       0.943832423191459        1.56358088413135     
   1.38265665479159      -0.905952042933605        1.41717529315245     
  0.139933921656241      -0.123437598021943      -0.637102851087187     
 -7.833448179014854E-002 -0.457415559380041      -0.250395923953540     
  0.713773793954328       0.143475215478964       0.165993385684075     
  0.564285913524066       0.328130939911067      -0.752262825504815     
  0.338612397672939       -1.01499275033500       0.721316359130375     
 -0.646642070265617       0.301822991571211       0.850688151933928     
  -1.25727500102004       2.287485959657477E-002 -0.753976595241807     
 -0.516909677953680      -0.283915236903496      -0.939464306622814     
 -0.366643664031612      -0.159058119670231       7.836038996104012E-002
   1.31563339157080       0.335907957520677        1.10427456245154     
  0.564071088760217        1.22355187253209      -0.607028322429417     
  0.728330120025434       0.855100539678260      -0.429056446827276     
 -3.164122691337663E-002 -0.222990208075691       -1.23746395287389     
 -0.457381612304012       -1.94854025887434       0.644577737584440     
 -0.481870920335852       0.911656439866208       3.529592254469924E-002
  0.142726937618365      -0.445343700147364       0.590627855954139     
  0.498912157929258       0.256623640863526      -0.742388783720951     
  0.221272644076288        1.63110631276345      -8.176602971415110E-002
 -0.908614895890742       0.382337731127992      -0.262515960893609     
 -0.372281909550761       -1.02542905533903        1.54312986036136     
 -0.496319432276616       0.234696386015744       0.206347861396689     
  0.370232331702140      -0.187619048541615        2.08295818041314     
  0.414868878400859      -0.473768287454385       6.570297512749766E-002
  2.965832355758501E-002 -0.860540039853600      -0.797057779473457     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.37251086583422       -9.22357438819938        3.16235519711818     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.90224308089444       -5.68957626174568       -12.5517217552661     
**************************************************
     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
--------------------------------------------------
  5.547480160214413E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83260783488618       8.194792815323637E-002  0.149782115700644     
  3.550426554126739E-002   8.13849043024669       6.173218244459425E-002
 -2.768197904320630E-002 -3.025671330121591E-002   7.96020569467248     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.59345413403508        2.14150413038457        4.92632897584402     
   3.60880363668025        2.43181582265893        4.85938108886866     
   7.40852606673687        6.59372973539797        5.33305100934322     
   7.65980574951386        2.44248666744830       0.993163340273737     
   3.63136271365792        6.37932887353944        5.11418514462485     
   3.67699130811282        2.39176533723483       0.971991220329810     
   7.23172808141367        6.48702049206177        1.14139468339735     
   3.61743316306103        6.43506412646126       0.959710858986695     
   1.69638134013053        4.49630813531988        7.04098270882484     
   5.56254731282758        4.34461540363645        7.10314980926158     
   1.60896784005523       0.324924185414801        6.85449240951643     
   5.48365217367957       0.450262106478537        7.09294023778619     
   1.64167478210749        4.34974319924837        3.04652793407983     
   5.60329038792459        4.39980618779313        3.09564845220356     
   1.64280500268910       0.222410899252224        2.70570065508853     
   5.31960866941202       0.431757869054223        2.85564859430438     
   1.32284497955454        4.93225355758676        4.97490263440143     
   1.25680170239066        2.28560952421799        6.67852041022697     
   7.42914762736639        4.80587229446927        7.36928085087421     
   5.91939982966181        4.06401850741876        5.24689135001542     
   5.83192060445469        2.54771249835466        7.33497512646573     
   3.71081077919837        3.98114286081233        6.61235246841599     
   1.40118489519990        8.07370185303972        4.85973732787571     
   1.99022481611799        6.53287046758786        7.19890893303961     
   7.52183457779522       7.121131388342418E-002   7.25917822495033     
   5.65360340984746       0.436558248504805        5.08836021622662     
   5.21454248756905        6.15258135855751        6.89874853412242     
   3.54967561696080       0.442920252056800        6.68007885220611     
   1.94157355082503        4.13075107378797        1.09598927670968     
   1.88783080374127        2.42920448589932        3.16418931230876     
   7.51038433493391        3.87724234779296        2.89009307302857     
   5.26918797630720        4.68455778504969       0.922802018170893     
   5.09691885712575        2.34424922147101        2.92681488708774     
   3.60475350055411        4.42351636610301        3.39265311968103     
   2.16546045903780       0.715655188477214       0.902771056281767     
   1.51233378497056        6.68437692145340        2.08137061537929     
   7.43407651188823       0.618699483329917        2.55462766233001     
   5.14623149865030       0.177859243329526       0.824113478401803     
   5.67476871986899        6.55604030137429        3.18079849873283     
   3.49764179590808       0.274380238195367        3.39121451762232     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.128860778917     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.676080231046088        1.02037591002290      -0.389103482348050     
  0.364117594814407       -1.04605684157272       4.341893954660777E-002
 -0.205939432132988      -0.975208622315571      -0.231254767967220     
  0.570939627815178       0.225865822681548      -9.666922156798869E-003
 -0.571561888034027       0.648457060940269      -0.372654772625215     
 -0.154145000410926        1.05923410173386      -2.194843824055165E-002
  0.641036232896237       0.226207943615762       0.219686438465779     
 -0.679025638184563       0.137992228506199       0.114872820680970     
 -0.566143178104494      -0.633231340754075      -0.594365723803081     
  0.327770444332128      -2.377242338139266E-002  -2.09382648880196     
   1.02529188976501      -0.390430110465906       0.516562824989535     
 -4.884478997444359E-002  0.237573113673399       -3.70931257826553     
 -0.282691284876488       0.537710728521373      -0.242041832765024     
 -0.432131444218889      -0.380639629571842       0.486463801823408     
 -2.768834802309124E-002   1.76683432818554        1.09035814529785     
   1.51018448071047      -0.608478357002728        1.46683105424451     
  0.619988299044942      -0.255071205919593      -0.612522667454127     
  4.193598784144850E-002 -0.667267102993005      -0.351115905581150     
  5.581691574001761E-002  0.214007382228711       0.568778123778933     
  0.237721436065105       0.169542466855979      -0.964648725680637     
  0.340835879186393       -1.79590019560236       0.821106743108263     
 -0.590817430946449       0.575062021438912        1.01421841957598     
 -0.876174353284385       0.122790835188780      -0.676824066741324     
 -4.393560812871132E-002  0.212875662617426      -0.435336229252732     
 -0.791037887415797      -7.530163857184687E-002  0.168141771228680     
   1.25013435049005       0.409030148859043        1.11477491765145     
  6.384723526220758E-002   1.72135324830712      -0.635738408770437     
  0.112066983639625       0.702314704227459      -0.528972022473572     
 -2.627817795818894E-002  6.776516803827741E-002 -0.882195067363385     
 -0.520822524278157       -2.01256402946095       0.669593316346293     
 -0.141918864550391       0.998128466264013      -6.734945844541951E-002
 -0.137527335806668      -0.274941829302173        1.80084740196267     
  0.643142691602324       0.105246582253453      -0.594939986281518     
  6.134895870347211E-002   1.60785156050477       7.375098804570665E-002
  -1.12089347548869       5.250095707422456E-002  0.567816559735791     
 -0.392782062733648       -1.54988526445585        1.15509057546842     
 -0.180393773831771       0.147897233369006       0.322382862373857     
  0.115308329216939      -0.500303883290899        1.95217133349910     
  0.305752862065986      -0.622225757852991      -7.169011706758732E-002
  0.185108848054531       -1.17456847574104      -0.669393814407344     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.65406709387834       -9.09920389851968        1.40982725001235     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.36856067588698       -1.61944308641346       -11.1176108321825     
**************************************************
     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
--------------------------------------------------
  5.395647721401829E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82757243518202      -0.123190795261437       0.242573569247523     
  3.724529677907186E-002   8.30206455964255      -0.233900068200703     
 -2.765376759397393E-002 -3.022587787112356E-002   7.95209323501098     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.60061721278289        2.30753679895320        4.98449357023680     
   3.51853800671892        2.64651604697531        4.94929360127090     
   7.45244220322106        6.18901623173322        5.18109224774292     
   7.51524283513742        2.19845369247559        1.22852410359731     
   3.41565416351223        6.76898308381464        4.62060276495720     
   3.55221610142735        2.51087278968925        1.01342848985723     
   7.44468095500575        6.52307932335250        1.14787038302812     
   3.50945831688936        6.71371547204897       0.875738020600002     
   1.46198545503911        4.24188004637780        6.84905526985505     
   5.31761057844725        4.43480344054350        7.02707062328025     
   1.60228142953091       0.338805247476591        6.89369973238258     
   5.45884335815021       0.320781331466178        7.01049890997274     
   1.62295455485309        4.56626145791502        2.75125318962973     
   5.53518700915828        4.51390906962553        2.84756469678403     
   1.50985495919554       0.314085275791248        2.98788252825779     
   5.46982575831414       0.204954534619655        3.04905323594888     
   1.27605589846740        4.60676092129690        4.85579086938357     
  0.975495749259196        2.23264345633411        6.64270863320564     
   7.37648569026266        4.69855063651878        7.02509344287381     
   5.54279810546295        4.09262206463483        5.16827917244289     
   5.86822641907127        2.14475075161881        7.38607345005082     
   3.51496736986831        4.14627651660531        6.84753939703205     
   1.46288511809884        8.23335303020719        4.80389205510018     
   2.00704044700166        6.81605542235198        7.06117280710914     
   7.61678117253060      -0.112302513674827        7.40201532332111     
   5.68023256599187       0.822411822461069        5.03024698038929     
   5.23979169120659        6.83690144707953        6.20313323494617     
   3.44370434933105       0.580286706002124        6.73555547282182     
   1.58823954803638        4.27163123883230       0.674978249447112     
   1.89075585583875        2.03163863013734        3.23315299804072     
   7.46522829195618        4.17844937157345        2.69892522476495     
   5.38998953608145        5.22142264454340       0.859438626535292     
   5.31089992316388        2.41275571310534        2.48024941418637     
   3.62544700200101        4.67536531601233        2.74738140404120     
   1.94744993308714       0.775914908220234       0.765990581027316     
   1.27052124068352        6.58334233813819        2.59216512355995     
   7.44122046071294       0.612691478122137        2.92412888023608     
   5.59237455600766        8.18695984022053       0.886131745172110     
   5.68445625709079        6.57126432871801        3.22858572705950     
   3.52183454148897       2.919961582192087E-002   3.04784600313852     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.719081611343     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.06356680400487      -0.371445645992001       0.177845918609267     
   1.60675857716577       -1.23390091120502       4.282276064147162E-002
 -0.959668764335311        1.45387410430275       4.497509893704933E-002
 -0.448604003111018      -8.449549865782521E-002  -1.77007492046674     
  0.903461110823447      -0.117353970318227        1.52749830291958     
  0.213817023149242      -0.690795004522475      -0.549995364797052     
 -0.487030334254902      -3.604307026932070E-002  -1.42616503853002     
  0.417801599613638       0.183949288823990      -0.626207355527576     
 -0.237666738818123        1.40020819266525       -1.39294005891711     
   2.93540691903048       0.518070198955188      -0.321843914015014     
 -0.567838791995873      -0.444041613050019       0.815904319878423     
  0.707198783264035       0.140481013722747      -0.480838263053768     
 -0.626088702222442      -0.127362875580556      -0.137846887482037     
  0.130239511886438      -0.441583554225544       3.839490398626429E-002
  0.250572272582228       -1.83274457418516      -0.393070544663501     
  0.805208981974594        1.47679160656589       0.605424458498685     
   1.44135239492780      -0.697762746407378      -0.189547169179483     
   1.50550677816948       0.285755393340570      -0.290999893123412     
 -0.437310359369516       0.392327707768004       0.665644143752089     
 -0.102970893937568      -0.380018589937820       -1.01287832287092     
 -0.779927252993775       0.588720315874381       0.578353529729795     
  -1.41120562862398      -0.668492498662025      -4.732040593783966E-002
 -0.279666700966061      -0.215735163947556      -0.484331311652888     
 -0.233459693301608      -0.758387028878568      -0.392242269573641     
 -0.787041758216650      -0.996590630581602       0.207915082477537     
 -0.471312776197962       0.308827232945293       -1.29217971174776     
 -9.777887037640662E-002 -0.777702044655177       0.342822114228104     
  0.621224397583512        1.52275292496846      -0.930030643787311     
  0.448525657293711      -0.531598618994967        2.16975042052827     
  0.116393498471562        3.26386483195550       0.347657743539713     
 -0.632581939888098       6.648531141635815E-002  0.781865985034718     
 -0.223874386936632      -0.731344680291614      -0.812833870318831     
 -0.305203596624385       0.894449457645187       0.495736207233178     
 -0.956364540090160      -7.797679731556455E-002  0.869657713418295     
 -0.518092155624362       0.134727464040038        1.46440955886605     
  0.718690298054666        1.16392183588878      -4.807662955859642E-002
  0.442155530404003      -0.571528689421083       0.358073546863208     
 -0.857276428846257      -0.261160132427761       0.406558777082048     
  0.592367759159140       -1.30588559721605       0.470122024281890     
 -0.355970746572688      -0.477661671853261       0.167495605802825     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.0421292357451       -36.1821071688260       -8.39463101501385     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.09041575424625        1.37302683924114       -16.5765078420080     
**************************************************
     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
--------------------------------------------------
  5.395647721401829E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82499664850102      -0.120894719136441       0.237138236323692     
  3.730103759667151E-002   8.30558400369894      -0.245543059282583     
 -2.763808794291948E-002 -3.020873983681398E-002   7.94758440826069     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.57340452343937        2.34265286163714        4.98622347297864     
   3.52947684220770        2.65368490212997        4.95298722203992     
   7.45561926278788        6.19409837420133        5.16848593397420     
   7.50415719232834        2.19983417322913        1.20007496744438     
   3.40676682730971        6.78135647009518        4.62158114105354     
   3.54877048843017        2.51414487879559       0.991481718227532     
   7.44819224689785        6.53654999694700        1.12152189223427     
   3.50067878254159        6.72396971466024       0.854049535242952     
   1.46470713069849        4.23835195524416        6.85105592949594     
   5.30160612850563        4.44362597482302        7.03693331877184     
   1.61500984064231       0.341635448155200        6.91701077407418     
   5.47360531420664       0.335073628091405        7.01765607808409     
   1.60796717813176        4.55710782312617        2.74665522966893     
   5.55584715319505        4.50903723631985        2.82166599360769     
   1.50893780808477       0.327786281465713        2.96108454635459     
   5.44326847065963       0.215915442071133        3.06414339293974     
   1.29831405425351        4.60650059643521        4.87077137149570     
   1.00912528182427        2.23771532552601        6.57367709227425     
   7.37317691287795        4.67188328214232        6.98862828695547     
   5.53516577771979        4.12353047661764        5.13739866933305     
   5.87831583953987        2.12589005943005        7.39835746929909     
   3.51480050904446        4.13433440272495        6.82112867852838     
   1.50014219130192        8.22788159267889        4.80170673914835     
   1.94092436350496        6.77601957387029        7.01841233951974     
   7.63572304928329      -0.139662143079519        7.38519295615870     
   5.63508422361115       0.855131741406432        4.99274804791321     
   5.19806120185404        6.85018684087037        6.19867004455735     
   3.38893861533359       0.584236582869059        6.74450539670417     
   1.56997026836688        4.31858758838095       0.745404561186438     
   1.88686382474248        2.03097465509927        3.23401230287787     
   7.44837465172651        4.19205780137839        2.71555274024807     
   5.39751739957496        5.26441464937142       0.860679386454658     
   5.29029052176112        2.44406405705208        2.46167960560369     
   3.61930091249717        4.70721988511457        2.74124629684305     
   1.96834040914824       0.820139775759714       0.762607626646387     
   1.30796966037922        6.59034699961069        2.59969969883992     
   7.44762864898156       0.625196570956505        2.93419369285642     
   5.63597547579484        8.15723371728419       0.850909619380691     
   5.58695328909206        6.59948323165252        3.18101698782426     
   3.50727675476583       6.482531632935690E-002   2.99350316836690     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.648931704003     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.84755685224110      -0.421157986036316      -0.157798144613517     
   1.29014461697043       -1.32082238856150      -0.374883144934983     
 -0.817346867934462        1.42920822803122       0.126418459708414     
 -0.321976763588743      -0.164003986064866       -1.26361799193770     
  0.758071498528850      -0.196056472644881        1.09733168674041     
  0.146516353819744      -0.508253821600287      -0.198684670389374     
 -0.297843502837593      -2.243271558170214E-002  -1.24085683767382     
  0.421745324218324       0.131278170379388      -0.423037245071930     
 -0.226829290462932        1.55716739231731      -0.668092951582115     
   3.24279698759187       0.711656485728989      -0.775680357206697     
  -1.27007359757061      -0.777166405786641      -0.148349456991349     
  0.350010398732204      -0.514900239514858      -0.655005884402306     
 -0.277466752816539       3.832432554675150E-002  0.117839908085330     
 -0.843731577846764      -0.120602938261120       0.239967970416833     
  0.372270189979221       -1.93756029029161       4.729711733147962E-002
   1.07012124525126        1.47722121902936       0.133241890477400     
   1.29672001819548      -0.592582345238044      -0.522460853382133     
   1.43516452382279       0.182257736248583       0.283113319660531     
 -0.659460574297970       0.380453387262282       0.769736735548240     
 -8.295202318188814E-002 -0.430109926127873      -0.553235922381367     
 -0.758745569009644       0.955311601778578       0.400930640038610     
  -1.45024721776681      -0.584542310510161       0.324942758831749     
 -0.489168964300612      -0.175952077603043      -0.540135448895406     
  0.147689114191788      -0.441086940930432       5.802974941238914E-002
  -1.15653427164288      -0.714377894413863       0.230555852700862     
 -0.542686366230336       0.262667579962999      -0.801333482558207     
  0.201534186251506      -0.645067745628388       0.392620759438520     
   1.98296814186562        1.52849870496634      -0.896786100737971     
  0.501719738931359      -0.748172031438143       0.728574487783180     
  9.197711511695342E-002   3.59442758151867       0.420901139707197     
 -0.346563570684198      -1.940063028849066E-002  0.742729799479481     
 -0.225425090594986       -1.04219324098495       -1.08333610396554     
 -5.076328818791803E-002  0.734725672902278       0.403244840801968     
 -0.877533389601024      -0.319647087258655       0.760433701838454     
 -0.892557225022541      -9.509582834097927E-002   1.55098145287835     
  0.361879734677363        1.12631404751478      -0.225191119421188     
  0.171161583641204      -0.482229930826026       0.197316699904439     
  -1.02649358661240       0.112234756959514       0.545180508761438     
  0.987887558096589       -1.43091852648588       0.702899378624617     
 -0.341662609875604      -0.527558535183151       0.218226690617658     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.88496719934758       -34.8253097046119       -15.1822005858846     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.48105206608027        3.12376526200786       -13.9733958984476     
**************************************************
     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
--------------------------------------------------
  5.395647721401829E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03074983402504      -0.153413284531742       0.131177766447951     
  3.466772835901369E-002   8.10001972251916       0.254660401671193     
 -2.800513777497686E-002 -3.060992941507402E-002   8.05313293689029     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.17093886299621        3.65895857305148        5.42847763062402     
   3.16380958705416        3.96789020332886        5.56448791937879     
   7.71886852162963        7.89023717351519        5.54259853429398     
   7.53821486773158        3.87447784552014        1.61869367842042     
   3.82532007331784        7.86047650873065        5.28669778610770     
   3.34996213557932        3.95978174962648        1.26667808976074     
   7.68293910551868        7.88680543853279        1.47028414665056     
   3.76227097041523      -6.510605522576218E-002   1.06278540443782     
   1.36194938559864        5.72662634826409        7.30818304427625     
   5.51483939294419        5.71554151015317        7.48651669172326     
   1.40519107225817        1.90698241224404        7.25616628788411     
   5.53143448792830        1.72466336954702        7.49996571653967     
   1.46432367914830        5.96315852502898        3.28433340227111     
   5.51577096257104        5.72834327603943        3.30498350714315     
   1.48641932250007        1.84611617367348        3.24552130629846     
   5.48408570151761        1.94177414489471        3.29077380133500     
   1.71290094666675        6.24232374285521        5.52015990756120     
   1.16333036891014        3.85432271700937        6.93280771509499     
   7.55489762264165        6.14847425385773        7.32540609043840     
   5.51266914276940        5.39730335122621        5.55479678059109     
   5.84573271163539        3.88092958562231        7.56862354801046     
   3.44121085065005        5.46168335482794        7.50876576408972     
   2.01698344644895        1.52808310757833        5.03069297695700     
   1.68000056151599       0.183301260335939        7.90372957019302     
   7.34289247279582        1.35659825770835        6.95894877160364     
   5.18815064537961        2.29888167293537        5.16525875671831     
   5.12573266886204        7.78991594459275        7.29756219405923     
   3.51023757299691        2.16892644564674        7.80692382911750     
   1.31728505426240        5.54131748348103        1.12042936539938     
   1.76444956928459        4.07935176902947        3.69346003337593     
   7.60124656704770        5.30588146241208        3.53670087800204     
   5.79976710676806        6.34260269323269        1.29807364679362     
   5.30554165577160        3.93201946825412        2.84923936234247     
   3.49350257746912        6.28707614046752        3.12282776635259     
   1.33383605762232        2.69467230181795        1.31670311084910     
   1.04258978648001        7.85335592636531        3.27247683774024     
   7.65854634272900        1.99003759499695        3.38553363972932     
   5.89964337430213        1.30651783211140        1.27733594161392     
   5.83959126198091        7.82485820887287        3.96706720839293     
   3.53435595320341        1.40493768156225        2.80665367231173     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.174710053805     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.329086057517508       0.961711373806322       0.330884897158588     
   1.42670450556575      -0.461837092375804      -0.997756997720799     
 -0.276427891288688       -1.45724991671852      -0.782370127091772     
 -0.366257358648653      -9.818435370124737E-002 -0.943205741955231     
 -0.503059085232140      -7.064455349866431E-003 -0.331522921265562     
 -8.510599534026343E-002 -7.698876518563410E-003  0.981387476253750     
  3.061791357322381E-002 -0.820867437834849      -6.372149406349897E-002
 -0.514084293110469       -1.05106821511481       2.916355151576825E-003
  0.301795016820173       0.756860399760018      -0.224724087589637     
  0.515424153941110        1.64409772919140      -0.593993018150196     
  0.943711482678380       0.438708777896878        1.00301244737774     
  -1.09749016576146       0.949290650459524       -1.50524493875292     
  0.739549511875642      -0.509451912304286        1.02790568998285     
  0.199314087931078        1.89861188924287       0.882179167869189     
   1.83000472286854       0.674833330464240       -1.59427363579949     
 -0.156148360352876       -1.36899253983664      -0.746679863124952     
  0.361381792514098       0.714539800932525      -5.324176967775684E-003
 -0.395358271557021       -1.26703809385666      -0.771393041844445     
  -1.35623829583169       0.215142741177753      -8.746284741965799E-002
 -0.890974695620928       0.469480171682982       4.730295828066489E-002
  0.247879690505726      -0.150639539402295        1.08450500840855     
   1.19678152686034       0.219161791411572      -5.883605628345660E-002
 -0.820958671089690      -1.465814569100928E-002   1.78789455164251     
 -0.614928627436981      -0.714630500489428      -0.505858574387374     
  0.988980643546908       0.666417412427826       0.183251539819384     
 -4.148964630888666E-002 -0.400659838980290       0.630842830641344     
 -1.766718505307665E-002 -0.551990134877378      -0.796118757217015     
  0.969663590719757      -0.112235772149601       -1.00975370414284     
 -2.834405786527416E-002  0.401625709018391       0.924278229368874     
  0.552185662229166       7.726046439086665E-002 -0.204267795269070     
  -1.21977672333084       0.453883414584434       8.252520118148915E-002
 -0.425895955624935       -1.08396536313638      -0.246008570329790     
 -0.109500066102333      -0.343479145261598      -0.184346929168129     
  0.432714112542861      -0.342469136242654       0.365435531226512     
 -2.498865932728111E-003  -1.62870252142143       9.236151341624686E-002
 -0.107877392026475      -0.184394205097903      -0.363995421389126     
  -1.30768944858599       0.410162484846951        1.22716161984947     
 -0.370437413913386        1.02614931915604       0.698422929717801     
 -2.224131041859814E-002 -0.726814051540621       5.853520267537475E-002
 -0.461578708141617       0.760093166751295       0.735038389760607     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.72736200734198        36.5571276075683        35.5345776203214     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   26.6397357292575       -13.7674708641574       -6.40773407892796     
**************************************************
     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
--------------------------------------------------
  5.395647721401829E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02088517409663      -0.145169225553176       0.127393580002369     
  3.457011833949682E-002   8.08469625651577       0.263432473148629     
 -2.803078516990752E-002 -3.063796230514359E-002   8.06050807935545     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.14922746625402        3.65054952924763        5.42415120716735     
   3.15801820816578        3.96894665281751        5.56419793327571     
   7.70333419868705        7.88748180684032        5.54673072884298     
   7.51726197793852        3.88828877340369        1.61415801419994     
   3.82535255963158        7.87797904330921        5.29515512044646     
   3.34562042886842        3.96270453766894        1.28034418769853     
   7.67295492662413        7.87557844961193        1.47785049860458     
   3.80962822678011        8.01093409349086        1.31804791669674     
   1.38149863802595        5.72624409660402        7.31868569860992     
   5.51446051552301        5.72973083812871        7.50861224710089     
   1.42984025890805        1.89295801858497        7.26028403570651     
   5.56278657537540        1.76009215178972        7.50041204910016     
   1.44399415266287        5.95283390499861        3.27202019408381     
   5.49860055961193        5.74412490947624        3.32197395124394     
   1.45609653124574        1.82465871613992        3.24552429444473     
   5.49420523524124        1.96363206977422        3.29464577075771     
   1.71399227515030        6.17947712061439        5.53163296746672     
   1.17086983554430        3.85218965169232        6.93685556312237     
   7.56033364831691        6.13251271253395        7.33119671839631     
   5.50993559153443        5.35759432122008        5.56233207496317     
   5.84373091766600        3.89898498218214        7.62233672169974     
   3.44137255253305        5.44401124106785        7.51115271958100     
   2.01850888689659        1.47306493374875        5.00927786185149     
   1.71745776683642       0.205849367972011        7.89663868877924     
   7.33714893009827        1.38042339981725        7.01568888234695     
   5.23472624509940        2.31500874383438        5.18768104800606     
   5.14195398455721        7.77725394878792        7.30357622424160     
   3.50943629295706        2.15680760995424        7.79973790726681     
   1.28726098338019        5.52808262217480        1.15289893262183     
   1.76464681844577        4.14098760239602        3.64826009473642     
   7.57446640309669        5.27169755570323        3.46018735755534     
   5.78490352257556        6.35676731534925        1.31202180333415     
   5.28926989499951        3.92568108475900        2.82818997972078     
   3.49713531732450        6.28818604318352        3.12063970518083     
   1.32267121644918        2.71466956823035        1.28160098126283     
   1.06408099359582        7.83805025497725        3.28189572117307     
   7.66953982788328        2.03935310231546        3.42032715181205     
   5.91610474287287        1.28957826357009        1.28329366802935     
   5.78984183500600        7.78567268605623        4.00194790626889     
   3.56846541719829        1.45151555889415        2.83266252454253     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.012277062742     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.820882838034433        1.21354365433293       0.324193344934983     
   1.11037634142226      -0.235210330139681       -1.06293066974946     
 -0.133740807431366       -1.50045922123184      -0.454914650537811     
 -0.299362676536037      -0.314629027749412       -1.22788289528044     
 -0.769343138645978      -0.182880202209218      -0.370635972669771     
 -0.399892915020912      -0.210194703053864        1.05820903674949     
  0.140014738415019      -0.920596081843144      -0.274003792442382     
 -0.449199724350151      -0.468680505348725       0.410121181601496     
  0.361811957522639        1.40169194230471       0.803773077295149     
  0.498727696092007        1.29901042473647      -0.958576523276581     
  0.710907838824121       0.960420882902539        1.07190375115113     
  -1.68053213147304       0.850907074392444       -1.01265192331388     
  0.968883665176852      -0.336312299769949       0.893806070269363     
  0.175424089801636        1.43979215825542       0.767925971444207     
   2.59461830424360       0.865584765738109       -1.90414397221868     
 -0.249637976686045       -1.36147312480028      -0.812000935392650     
  0.218620803034238       0.799067506998077      -0.674627830213495     
 -0.277030670610023       -1.82451962474957      -0.932233773317690     
 -0.447518480738166       0.570995215750006      -0.226076217548264     
 -0.916401538012954       0.559655935629417      -0.563223505088063     
  0.359606610959886      -0.649460678472635        1.01705713104027     
  0.333655490094135       0.312957250069347       8.445095263065999E-002
 -0.973789970265139       0.264056872345302        1.94603613511007     
 -0.785597821522282      -0.890664959523918      -0.545962524877721     
   1.92408174032736       0.313305336715368      -0.221294246477205     
 -0.291702109187374      -0.692982680747562       0.401263424015525     
 -0.192343032436153      -0.270106954014913      -0.921175757143216     
  0.634095530754863      -5.167464975084263E-002  -1.06298536086232     
  0.353615444241174       0.781970181552531       0.600737971271279     
  0.734671644085559      -0.626181820800341       6.189919782028614E-002
  -1.06651561292593       0.968525341304916       0.721733241738648     
 -0.248712829299422      -0.837822509896314       0.348206336589934     
 -0.149655798392042      -0.217553778830201       3.649850318761321E-003
  0.165786262999713      -0.267008960290017       0.320924027460070     
  0.138276631629295       -1.99721313220943       0.382683629767841     
 -0.384739779713906      -0.105778151558044      -0.418558650411794     
  -1.85500988177292       0.135723511234164        1.20998907747981     
 -0.530479383237979        1.13177877271037       0.830899575975148     
  0.484468208026361      -0.399574058547480      -3.493951155660789E-002
 -0.629169173027268       0.483492194034062       0.410439398193151     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.0125320091549       -11.0877040217322       -13.6025312863468     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.7018838346842       -13.8433397736388       -17.9001187294922     
**************************************************
     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
--------------------------------------------------
  5.395647721401829E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01063547342069      -0.135981384767942       0.120931804208474     
  3.447203219955942E-002   8.06883071803851       0.271654708623710     
 -2.805782265955566E-002 -3.066751458431282E-002   8.06828295624250     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.12884192678597        3.64620787230906        5.41830206865503     
   3.15422827479094        3.96973492991571        5.56211422312704     
   7.68761219381642        7.88296767705789        5.54717265529522     
   7.49544889372797        3.90217592849460        1.60414097923542     
   3.82429445684576        7.89399178702711        5.30316967088176     
   3.33957952488418        3.96467835998335        1.29366120970723     
   7.66275285014868        7.86284074095343        1.48162208616222     
   3.82069532848440        7.98529649155633        1.31693172790578     
   1.40360932125675        5.73349688966457        7.33366136970561     
   5.51685463870616        5.75082118652029        7.52491982144740     
   1.45593188470055        1.88260642771749        7.26891257058829     
   5.58653479348028        1.80022803930757        7.49470118306597     
   1.42726956458614        5.93950904001625        3.26184834207076     
   5.48251306767499        5.76719717069339        3.33843297069339     
   1.43564656875768        1.80669128608295        3.23785553811847     
   5.50145021354003        1.97856976648461        3.29046359977095     
   1.72103517064324        6.12128044489510        5.53778710016232     
   1.17391932527372        3.82922230785150        6.92960060120208     
   7.56846941807557        6.12502495300926        7.33496871349619     
   5.49599851643828        5.32426349474061        5.55963751240875     
   5.85019350184014        3.90139638185578        7.68936960888670     
   3.44031621686849        5.42547820154075        7.51372313461119     
   2.00412435622603        1.42037020565556        5.01196333710986     
   1.74433585707986       0.213044735741293        7.88130437116245     
   7.35418314869261        1.40708926102201        7.06936729448636     
   5.27557191868437        2.32379372171721        5.21014111025030     
   5.15166699630600        7.76149752212420        7.29713833673150     
   3.52071152682509        2.15283019348780        7.77567436991743     
   1.26077439717690        5.52426806826848        1.19073968953120     
   1.77772937032591        4.19585089446400        3.60554438346574     
   7.53130062498391        5.25122075481346        3.39056590091570     
   5.76560156671600        6.36051277110922        1.32934257713856     
   5.27309892643900        3.91083046659997        2.80342586102254     
   3.49731355767719        6.28432153686991        3.12889423216012     
   1.31303924195255        2.70900349293759        1.25678372754775     
   1.07930561453912        7.82065648563624        3.28349965154106     
   7.65325793891847        2.08979326317708        3.47181394667221     
   5.92445226716350        1.28307908386187        1.30217456655926     
   5.74401611720333        7.74174975427706        4.03341499686892     
   3.59125485712240        1.50831184553764        2.86456746304593     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.006358988969     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.22497688829728        1.49100684640062       0.506681828194713     
   1.02958597001949      -0.152968192469113       -1.02090108268436     
 -7.177486898802232E-002  -1.35894744898473      -0.120474593156789     
 -0.391613075714595      -0.697389764505422       -1.59655090942718     
 -0.976737870804557      -0.369799699894351      -0.235609197897002     
 -0.369741685461409      -0.343732287277188       0.956261628816641     
  0.287421340886985      -0.907814652177619      -0.525225613358930     
 -0.398248869926486      -5.503382289073357E-002  0.534523075836245     
  0.184973216339748        1.03116763308295       0.978898779347377     
  0.483974338533680       0.789775048191119       -1.06241887272749     
  0.560162093195269        1.41652205761067        1.00956306966879     
  -1.94733090841066       0.636025198853691      -0.576123075732866     
  0.981006347171000       9.303791360545807E-002  0.805836233472137     
  8.255391315767267E-002  0.719428091439501       0.588127306424174     
   2.74796192441486       0.914313109444063       -1.74270579219467     
 -0.286272345103513       -1.32744010624190      -0.796793001194854     
  0.160205292047132        1.02898441434461      -0.886301900401652     
 -0.141260335197254       -1.69875594450569      -0.891394422756990     
 -0.476973960394088       0.735129554095137      -0.244994254557848     
 -0.902528790785211       0.655876056734276      -0.377270981214217     
  0.228224333198782      -0.468695695610256       0.709605901074631     
  0.226065048622394       0.444503249800763       0.195284372840404     
  -1.10943715031909       0.538826591644211        1.87703463350681     
 -0.779684266391219       -1.26037809692692      -0.349190039454982     
   1.90828989150167      -1.204240373929902E-002 -0.538614392819657     
 -0.586480498952248      -0.936885276281507       0.407235161370484     
 -0.107020190464446      -0.165349691823755      -0.756395083638480     
  0.691351762287721       2.513145608841839E-002 -0.911524094997656     
  0.689049364628504        1.02514112334997       0.159973204946092     
  0.814230350100096       -1.52334870975173       0.257147804284738     
 -0.980368532111761        1.47115155975547        1.43813830010866     
 -0.237129941546643      -0.706452777060631       0.147517975351454     
 -0.178900649177292       0.328456419313587       0.214075450007115     
  0.285786372305439      -0.179549771111042       0.238708265198357     
  0.243447287222240       -2.16230113369861       0.493417635866630     
 -0.609958380218259       7.229291648606044E-002 -0.380532817918311     
  -1.83898268832440      -0.130039849762697       0.993995739234880     
 -0.664554496121510        1.10460965767529       0.541617760299701     
  0.931975890529237      -0.233136310533438      -0.189377609872998     
 -0.713653314938308       0.175354959334203       0.140852004269318     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.2386760422947      -0.718637151616844       -13.8761526053054     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.2527188237660       -14.9450941667273       -17.1024085913286     
**************************************************
     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
--------------------------------------------------
  5.424913165676712E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02625026702633      -2.317011703097772E-002 -5.979043466863395E-002
  3.611600933578055E-002   8.02011647844652      -0.265139692286790     
 -2.800965492650015E-002 -3.061486671243358E-002   8.05443188505870     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.95335611121830        4.07019933729774        5.03626412418662     
   3.83199708481344        4.13785823793703        4.90890755208880     
   7.52755341896302       0.133344034734637        4.69700432077551     
   7.46823956823035        4.29611587050474       0.993445686079073     
   3.63064627460588        7.86838836914259        4.74364965690244     
   3.42722546126662        4.20727334640619       0.786346679820236     
   7.70290521617648       0.106970563690035       0.697077245662140     
   3.74481703473887       0.232941749542863        1.08518786859670     
   1.65030513440793        6.03694242974427        6.81110240164329     
   5.80383080420109        6.02175494266205        6.82019279609032     
   1.75695450607183        2.01016845198723        6.91805175820646     
   5.79059038363843        1.99803456887621        6.87360108921670     
   1.50959079851803        5.86106313706357        2.91272058496721     
   5.51475963953754        6.09600060286701        2.71562319654546     
   1.77754617321070        1.92490686542927        3.18011478796397     
   5.67705033287253        2.21007799979578        2.95266461910171     
   2.00183801435904        5.96467723636462        4.86694689966069     
   1.37452706678148        3.84956791082439        6.86506734915258     
   7.75590576250741        6.59284735408920        6.33414051723353     
   5.29350895259461        5.92861047868613        4.89321077961714     
   6.34630499245641        4.11293421751453        7.10535889311445     
   3.38238823725513        5.34819172437795        6.79996192596638     
   2.20917305037787        1.78669322125124        5.14110486469769     
   2.17800200050687       0.148058389072214        7.35976504067553     
   7.71278681608943        1.52827800696839        6.72516637665819     
   5.60140234174501        2.46124279922365        4.82913412725668     
   4.98134233418240      -9.277896921263847E-003   6.79852997931095     
   3.90665184492344        2.49714513625645        7.25795184757861     
   1.31913101520392        5.76556133858121       0.844426092409692     
   1.94849548776721        3.90410254040121        3.32887418446196     
   7.66217749572593        5.65286081305422        3.21581178409698     
   5.77307111117561        6.43544613081467       0.684527412441378     
   5.37973105775059        4.05621740102292        2.56441771976874     
   3.39817196623188        6.26069247433335        2.63879830137184     
   1.49378843885578        2.03341470490347        1.26266488388389     
   1.32160459620831        7.96212376300212        3.03124865403175     
   7.73676730834552        2.13327007587535        3.52582037071110     
   6.17556565002705        1.85849860130007        1.09862226697529     
   5.64775776926990       0.116556288317267        3.37610866009240     
   3.78348194547698        1.95836684328377        2.70546802490392     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.355788880377     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.11264517055548      -0.434863543225923      -0.539832430555489     
 -0.832886559732027       -1.24244755613887      -0.345840526265146     
  0.122143376683361      -0.900334005583526        1.09122984438846     
  0.522695877252265       -1.82571508189717       0.406893876269986     
 -0.156986917102944      -0.193246229598943      -0.103494924219888     
 -0.327612940038949      -0.835831586123177       0.542440371958946     
   1.08811442783003       0.860478385522498      -5.445104902151716E-002
  0.153698416227803       0.158797089918719      -0.865768778795739     
 -0.528859861653258       0.590533396091574      -0.478104389222436     
  -1.44303381121845        1.17101759516888       -1.35133417841769     
  9.551847764010049E-002 -0.701273564351036        1.94297131786971     
 -0.920573655442494       0.464371749263126       0.462164681969115     
   1.26729534609557        1.38116302784319       0.356424808626372     
  0.110772770567667       0.135209294414292        1.22461865574263     
 -0.982981238971639       0.851132009048675      -0.734423559640724     
  0.709642589337226       -1.04921412211601       0.487473835050079     
 -0.775886560168607       0.380011420070453       0.424412438800313     
 -0.472208118286535      -0.480925313997995       0.411516720996148     
  0.580147711122597      -0.592383530655125        1.31671828552416     
  0.874514551513795      -0.183733330312308      -0.140586711818958     
 -0.505939137296576       0.212672747660190      -0.500998129840678     
   1.73461212405331        1.03993757086687        2.17560402921447     
 -0.314174789124645       0.345571929950720       -1.54188048812155     
 -0.523519905072714      -0.161818707353421       4.227573186938027E-002
 -0.210877745594577       9.979624055454776E-002  0.302902809785603     
 -0.233960707945909       2.498503725555586E-002  0.702919485381867     
   1.57636061177712       6.405951013209235E-002   1.23461150709336     
 -0.196819794288223      -1.220422155622779E-002  0.345664570672063     
 -0.173581373742742       0.331521543307860      -0.191313161946048     
 -0.363362490600587      -0.494059629854016      -0.456854889642879     
 -3.735733672162979E-002  0.155956162984990      -0.849273173426115     
  0.621042264221744      -0.327985789831260       0.181038013951472     
  0.210056973193866       0.150483018239512      -0.628944466057675     
  0.817629865191322      -3.360580844552034E-002 -0.875589148396244     
 -6.242025408256703E-002 -2.872819430897881E-002 -0.649005919295639     
  0.523357831517871       0.683253789895726       -1.13004512879501     
  0.356161213335812        1.01141328058095      -0.900957610713573     
 -0.214402180347741      -0.336904627075915      -0.419095519876964     
 -0.383666462978374       0.192398499630513      -0.863923162005576     
 -0.595887205923181      -0.480299505814713      -4.392531980351351E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.2820268819884       -21.8583949481906       -21.2024686467738     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.652781676735000        29.1534063475094        11.0085084182801     
**************************************************
     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
--------------------------------------------------
  5.424913165676712E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02735111982442      -3.841823978989751E-002 -6.950860855533776E-002
  3.618629976648716E-002   8.01861906648277      -0.287348660251732     
 -2.793291611248003E-002 -3.053099032877991E-002   8.03236493878388     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.94609990671620        4.04965863354362        4.99597603546866     
   3.83012903715483        4.13296922136764        4.87750295123669     
   7.52699789598889       0.119666649576877        4.68056260471159     
   7.47400293516847        4.28890567108675       0.977249157116410     
   3.62920568416153        7.84393468102954        4.69106405269909     
   3.43755867234200        4.22017722890302       0.768243685211583     
   7.70849881007278       7.948763089674474E-002  0.694612118739155     
   3.74246930523132       0.231312133834414        1.07384875410207     
   1.65268780404926        6.05062523391332        6.79720111985609     
   5.83244968225597        6.00685470858933        6.78867772176766     
   1.74872158738258        2.01755268045854        6.85689459570970     
   5.81191566107507        2.01419654953761        6.81442590607218     
   1.52833050541138        5.83650223997531        2.89657724576906     
   5.52435721180384        6.08000025514325        2.68702709691009     
   1.78318695302683        1.92892769945423        3.18523774056020     
   5.68326784246406        2.21386489514583        2.93492787827073     
   1.96960572935852        5.97544658776832        4.81206364185629     
   1.37734125469583        3.87071805646976        6.83045202217316     
   7.77835699884851        6.57347821959744        6.24172206469618     
   5.26645961209756        5.87320739098014        4.86002941438416     
   6.32352616295888        4.07509812974275        7.06197692575194     
   3.43081648079206        5.31458755917110        6.74384875458996     
   2.19497940129962        1.79950137285187        5.12528740682740     
   2.14172182107783       0.158869024197774        7.33552455131684     
   7.75739361816064        1.55029342279558        6.72700361070364     
   5.63131992772924        2.42394998389339        4.84161830619233     
   5.03345001427007      -3.274292234678328E-002   6.79882116315435     
   3.85976036260443        2.48380586738638        7.22368687827113     
   1.31704722880749        5.70377748431810       0.829996538003536     
   1.96209445716057        3.94077267061339        3.30110843115701     
   7.69922447185808        5.62218533165240        3.21547226378856     
   5.80810162197769        6.45780170530807       0.681142361312630     
   5.36155343508326        4.08472452476220        2.51056271603953     
   3.39503480493253        6.25797493674595        2.61723719181528     
   1.47282828768877        2.03372671147729        1.21242261944036     
   1.32075601696854        7.99376365090275        2.98660257455653     
   7.76605907329653        2.12864322133406        3.51100124512473     
   6.20321486647387        1.81743785479932        1.06836729599486     
   5.69182281203798       0.114073476856190        3.31589791632266     
   3.76512292083360        1.95540016256960        2.65060346712143     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.067626601798     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.02254653223640      -0.347231584296829      -0.271831751762206     
 -0.890609839569402       -1.59467552015608      -0.323521275009945     
  0.223417052662888      -0.742440737321147        1.06468908274351     
  0.405165383644475       -2.21827183624265       0.265386893870976     
  4.314318159851934E-002 -0.104459124053558       0.286164882159242     
 -0.376957568191642       -1.17143854429895       0.379062816210714     
   1.05741148205069        1.29323081830840      -5.768992270666011E-003
  0.258452315450571       0.331563994699287       -1.02580793231940     
 -0.104176518850545       0.241687487674229      -0.894153590774681     
  -1.63013264407818        1.12769432191388       -1.39579343733314     
  2.255161075054277E-002 -0.402720442890895        3.08330345492972     
  -1.02742997671318       0.234792056453128       0.968461248394665     
   1.09240299974359        1.61038386465753       0.392738062944675     
  0.120441478407560       0.365571569760691        1.23329106223074     
  -1.19187672190213       0.937809817442629       -1.61889959045520     
  0.806818258596869       -1.16865108143835       0.113453303834207     
 -0.360240411742326       0.486105259121415       0.750909967488984     
 -0.441577682926938      -0.608792847288655       0.256929806769332     
  0.342123004885651      -0.681177732821414        1.61203682224871     
   1.21759118136897       0.382971006000583      -0.353296331445261     
 -0.337333018280249       0.600485506533820      -0.307621348483638     
   1.01813533434478        1.58044639093393        2.33766827944667     
  1.030870989349063E-002  9.428546624206541E-002  -1.98798650913991     
 -0.237332649682680      -0.449136274666647      -9.502833322855342E-002
 -0.189663028743854      -2.412511411823601E-002 -0.114220713406369     
 -0.369433722347581       0.110649997485459       0.154888559008335     
   1.15099459489966      -2.383262796872285E-002  0.752277464066670     
 -0.128451283805373      -0.161620793203668       0.262274739099740     
 -5.208607255231766E-003  0.708262045817639      -2.069632301177438E-002
 -0.353496144134107      -0.846039669564297      -0.506262237192130     
 -0.312123823134450       0.260996827626861       -1.07650158897422     
  0.565515837039380      -0.617505722653496       2.448723430688078E-002
  0.320255318987642      -8.489091116856985E-002 -0.496306960777898     
  0.898125872171448       0.122716807734903      -0.894254627794794     
  2.895895630372455E-002  4.510478877028992E-002 -0.188954650276957     
  0.611683489098654       0.282487646304600       -1.08062748479948     
  0.446226059364211        1.00044298356181      -0.840940026313482     
 -0.441212258126422      -4.726723075731862E-003 -0.218693358876599     
 -0.661911435793209      -0.152563997225406      -0.583241152189806     
 -0.576060129496289      -0.440112563271392       0.348714974346066     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.8316720671097       -18.6524634819168       -14.2338815898005     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.83486060789435        31.6064503787796        9.93474661499493     
**************************************************
     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
--------------------------------------------------
  5.424913165676712E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12878192090753      -0.263313795728511       7.079105998145932E-002
  3.467884071559776E-002   8.03575457425822       0.169954122658043     
 -2.776473069871309E-002 -3.034716178690534E-002   7.98400168817628     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.40530412924334        4.03099914893249        5.23185099649105     
   3.63233797657816        4.02994666305843        5.12232921659754     
  0.112432665753348       0.228496090835444        5.13113918018977     
   7.83911377910630        3.74975930248381        1.36556684115859     
   4.04148109460177       0.328502694235479        4.90463368269755     
   3.78459480288446        4.18929718682920        1.24580497204413     
   7.92185176130051        7.76154254554002        1.29575912109129     
   3.95741575599867      -1.386700155290481E-002  0.807546730832162     
   1.54304830709259        6.02281571968041        7.36248123644611     
   5.78546024279462        5.88718408285597        7.34073026848098     
   1.66050398805046        2.23563422005664        7.21192751943002     
   5.86980556282804        1.94058818920976        7.26852711552138     
   1.58211908293732        6.10528958974519        3.21250338787763     
   5.75615464679057        6.05489209096099        3.14812450970765     
   1.79798588893904        2.09838810337396        3.06431940607084     
   5.95522601151475        2.02972445896416        3.18328295184242     
   2.07043729571187        6.29369061103388        5.28763441671599     
   1.20953875374639        4.12053081926897        6.61564023871621     
   7.82752877302155        6.36506687932844        7.14226412485231     
   5.43413820038838        5.47691086037826        5.51440111427615     
   6.37268757601200        3.92789467644804        7.59012953298945     
   3.55880450105731        5.77133912751336        7.46780316956000     
   1.83209908960481        1.73878642534074        5.27418801604138     
   1.95144258430418       0.220467528692418        7.99480448767392     
   7.96949668350614        1.41246803283890        7.14119804336238     
   5.49112150824458        2.38629823124690        5.13407996232233     
   5.53452963895269      -3.140833422327375E-002   6.70335543203967     
   3.66767509615249        2.51926043108531        7.33579996519351     
   1.38126040106226        5.88440380742120        1.29286617935242     
   2.10465510896769        4.07554805380628        3.24277951331128     
   7.60761964490756        5.55554149445626        3.57300181293616     
   5.88878330697330        6.29386268939050        1.17331162339326     
   5.62205275109093        4.06029750599843        2.80052797000511     
   3.97521697465644        6.58238313635833        3.05277754979988     
   1.70221031604546        2.78895787085829        1.09807175427900     
   1.41232110912969       6.710813771589032E-002   3.15995331787586     
   8.01424582113505        1.90937872351290        3.16543557219693     
   6.13395382645250        1.47460456408327        1.31927414110042     
   6.20007912176621      -0.114993731672168        3.62124737205033     
   3.72906388414308        1.74410339758439        3.08680805325303     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.682125837477     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.554700138201907      -0.197979453785758       0.859609378533909     
 -0.970066147503619       0.827010658270149        1.06198978612623     
  -1.47346333078080      -0.815657311286769      -0.470714357905136     
  0.252277528713886       0.343573690688642       0.361105712207385     
 -0.742704309796628       -2.18977437137645      -0.170649613952860     
 -0.805958948790867      -0.549295908842285      -0.136938606066456     
  0.209299728405612       0.930432869731056       0.335929505919774     
  0.590178433216403       0.142500566812800        1.34618537619338     
   1.64712651175967       0.242901102411732       -2.04652933203950     
 -0.304476971975620       0.525794080467838       -1.72627143344670     
  0.832719685042965      -0.135766608895034      -9.212438464179860E-002
 -3.462545155398410E-002 -0.148989358960121      -0.434024270730093     
   1.46433693636912       0.248387166417588        1.77624750909287     
  0.651829847847753       0.667207039213018        1.84686450025876     
  5.874955076225181E-002 -0.651097444748839       0.256858940353641     
 -0.775281334345462       -1.41621304820908      -0.295545130904294     
 -0.795435341757529       0.412996377610580      -0.542421346699898     
  0.341137488588178       -1.22738930897129       0.755144209725994     
  0.668154695452223      -0.532924251786746       0.231129554115896     
  0.598649881326728      -0.277313175599560      -0.719165853041526     
 -0.793531572488451      -0.125050148476219      -0.191132565112273     
  4.367258291647773E-003 -9.106738662799742E-002   1.08752227114989     
   1.15651204143463       0.536957293183260       0.491359463227323     
  -1.16771419262373       0.741748187903541       -1.50858688284123     
 -0.371328945468139       0.567674084758112       0.493797476187384     
  0.959803846549116       2.268258794151495E-002 -0.107077951004778     
 -0.545724547048069       0.190781870760607        1.07731475663083     
  5.864314190777714E-002 -0.139491972815680      -9.308212558264840E-002
 -0.404240236688868      -0.202011722810183       0.314495047030284     
  0.175700731816499       0.820580497531028       0.574975519508657     
  0.807143330373932       0.319533500103820      -0.769996269450922     
  0.441283657931153       0.201293314592254       4.089970394127379E-002
 -0.317371881276213      -0.639682070622492       0.143564595084578     
 -0.608761652204689      -0.565335712482885      -0.445397211077511     
 -0.150365643062946      -0.414383022270667      -0.747651593174627     
  1.066518376588043E-002 -0.411993243127053       -1.42217159146287     
 -0.351870163738813        1.42220436116704       0.537493039107959     
 -0.586284602436064       0.724872151927045      -0.815052998721625     
 -0.331595702713811       0.222507734118717      -9.742044169062462E-002
  4.069031967308744E-002  0.616806589320221      -0.775596037240742     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.1017800785549       -45.3658450615787       -16.7242874452963     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   26.7798681125114       -23.9637415034494       -9.77341050597049     
**************************************************
     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
--------------------------------------------------
  5.424913165676712E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12861917034864      -0.252622018767431       7.153993992844414E-002
  3.468978091503316E-002   8.03415333943784       0.164762459315677     
 -2.780143992463692E-002 -3.038728538220779E-002   7.99455776109262     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.41085515980270        4.05068898032774        5.23269210775652     
   3.63128706023735        4.06963309233027        5.13483691943020     
  0.123075218460314       0.232553331350112        5.13099665644507     
   7.84279308694760        3.77510588254842        1.36398886390045     
   4.02405183328192       0.336215431340223        4.91740338897988     
   3.78276315837969        4.18182871876380        1.24555432878306     
   7.91703296877901        7.76120386376166        1.29062060400323     
   3.95651922910614       9.952695030024763E-004  0.820446257052542     
   1.54431539037984        6.02086767122285        7.38650992505950     
   5.79756733124174        5.90279935165717        7.32256773971261     
   1.68408469510373        2.24542631597858        7.23150238061078     
   5.87317484573745        1.93983476529176        7.24968710574204     
   1.59649882859768        6.08147044591791        3.24249947359837     
   5.73714061614106        6.05337520911531        3.15566525333333     
   1.76353439392694        2.08928170270644        3.02859190419333     
   5.96276351625233        2.01497071022314        3.17545297180588     
   2.06215005077938        6.22785989178182        5.31696278072298     
   1.21852021235067        4.09556424842376        6.62909920810732     
   7.84665666845773        6.38785634687760        7.16917854322714     
   5.43893284494770        5.50729833684369        5.53724309697332     
   6.39760693785723        3.90039725392464        7.60688512851929     
   3.56256504055550        5.71201755434236        7.50094711498796     
   1.83739171710526        1.72642233038644        5.33822181529988     
   2.03660795176578       0.308351654835236       4.210282752296584E-002
   7.98691195943258        1.38924048907054        7.15631958798603     
   5.47217859587207        2.39522098240198        5.19142876104992     
   5.45089768950513      -3.316623206455206E-003   6.71654885846278     
   3.63409291251716        2.54947123600985        7.33922078981539     
   1.36269422673304        5.84288759096898        1.29335348776072     
   2.11949829810435        4.04057312414093        3.30440737888997     
   7.64750564663596        5.57682301232259        3.54244508444911     
   5.90994868211186        6.22139414357822        1.15258087216592     
   5.61342812568673        4.07615413116494        2.80028484924814     
   3.97853220534042        6.55304350023455        3.06642437738879     
   1.75543133642443        2.77358908913932        1.11092324823501     
   1.45033957492280       0.118080804552426        3.14220027354318     
   8.03687354925220        1.97097628695485        3.15140996927773     
   6.13444012058708        1.47831753110122        1.32557420795338     
   6.24968508440048      -9.818012848399751E-002   3.60247044875765     
   3.76716814367302        1.77265004918348        3.13248393626225     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.653865526481     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.664635752594061      -0.249819458341926       0.744320339561329     
  -1.08675047505010       0.403420634056905        1.13693929701516     
  -1.29584696754112      -0.737396149449969      -0.475385732545512     
  0.253647041465376       0.226642353837794       0.410524298617647     
 -0.895718867007314       -1.83305244768864      -0.409371051655215     
 -0.664806728677667      -0.594712232326037       1.232915135647435E-002
  0.290515253538274       0.860295520331010       0.432934940158186     
  0.981083731884241      -1.388162255894602E-002   1.53429912617705     
   1.84799659893676      -0.105972148241400       -2.04972188506642     
 -0.421910140765526       0.334165567577900      -0.931489017420955     
  0.618431410941952      -0.263807134803544      -0.108931081526469     
  4.742210419377925E-003 -1.264848158633772E-003 -0.277602081037966     
   1.27340219451268       0.275185403692570        1.33705040864721     
   1.47557793299497       0.543225731790018        1.54159970252424     
   1.29372680066774      -0.403548248951917       0.667775314084181     
 -0.968851258801562       -1.11191681350469       6.894331545571085E-002
 -0.798443344591480       0.784592903163797      -0.618702018902994     
  0.145092457383968       -1.16578058322542       0.786817489825409     
  0.364048688686620      -0.409001248431030       2.778167534810908E-002
  0.752301183911049      -0.266144752656801       -1.19810431106859     
 -0.920892387911921      -0.222058557974063      -0.580020462792885     
 -6.595091531161807E-003  0.292026354897812       0.830377245239089     
   1.08519859083824       0.325002005402144       0.182603855707793     
  -1.70762675253100       0.448598434064501       -1.63214276218113     
 -0.462371356628097       0.517311422126022       0.540316042433008     
   1.31258610420112      -3.734197683691534E-002 -0.229411181658232     
 -9.924992775690451E-002  0.272983115783883        1.27949859479764     
  0.345386420446740      -0.154495268335022      -0.111265876754878     
 -0.150729714155765       9.617431907272969E-002  0.341602193265613     
 -2.673441498782697E-002  0.868247167087720       0.236846291683069     
  0.379851620791204       0.167220882063722      -0.469634524821973     
  0.404697556893434       0.620530949477169       0.284417395142833     
 -9.557399654483544E-002 -0.698121496007354       0.421336751441762     
 -0.934484191939731      -0.370633674224795      -0.389589837819257     
 -0.575488761964012      -0.120557967267847      -0.711004639604493     
 -8.872872131632772E-002 -0.668459752169885       -1.07448036355774     
 -0.995493990889139        1.23644678262489       0.638956508165628     
 -0.587046281667449       0.620273348959333       -1.25940394765860     
 -0.516424734787608       9.360363159960912E-002 -6.589308659985992E-002
 -0.205993495351320       0.421698572067947      -0.898488340901138     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.9379435072349       -42.7091223864498       -15.0720379486976     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.2080207743524       -21.7822715037520       -8.22312064884111     
**************************************************
     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
--------------------------------------------------
  5.424913165676712E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12729229658885      -0.239955984401779       7.234931269313104E-002
  3.471005817938373E-002   8.03300834554867       0.157451460690251     
 -2.783795683248327E-002 -3.042719877169117E-002   8.00505853118949     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.41521873605841        4.07200084062626        5.23311132781908     
   3.62670413451509        4.11187314288007        5.14754006591036     
  0.130427001161306       0.234879883890639        5.12927389436557     
   7.84510638403322        3.80378537881036        1.36347712689014     
   4.00446631058542       0.340849895122452        4.93077077811025     
   3.77914437742917        4.17309455185818        1.24438658594241     
   7.91215957239376        7.76579150659397        1.28503274216977     
   3.95685226171681       1.767045812603693E-002  0.836127310238310     
   1.55562352507711        6.01811676877940        7.40051743235340     
   5.80713317669015        5.91882758374734        7.29850287066401     
   1.70907316947499        2.25436624099254        7.25210118631512     
   5.87774062492790        1.93863568158229        7.23086364983545     
   1.61560297100673        6.05677376306774        3.27480987989837     
   5.72367317533580        6.05599218944823        3.16939962503229     
   1.73254543396486        2.08065299606552        2.99456937918234     
   5.96653336459715        1.99579515426290        3.16757949379059     
   2.04138947780274        6.17691762361444        5.33981690647970     
   1.22587965225990        4.06217800944977        6.65385614144814     
   7.87692897213182        6.41262460814986        7.19002736410740     
   5.45177147657059        5.52964834426396        5.54056321102891     
   6.41359849909742        3.87154251404298        7.61214886282241     
   3.56798877833969        5.65758328518064        7.54471981692479     
   1.86206082847210        1.72023583720043        5.40340395909039     
   2.07213580324416       0.369927958757661       5.235880181290162E-002
   7.99573522910861        1.37587143142048        7.17673738551130     
   5.47235537897929        2.40332659756374        5.24170467788283     
   5.36408281805806       3.418794961453518E-002   6.74691782873522     
   3.60707939807675        2.57779866774610        7.34105687336804     
   1.33704881031946        5.80434371445794        1.29216687104927     
   2.13148669826741        4.01341998035907        3.36678901509790     
   7.69170297928208        5.60111143321263        3.50699448588191     
   5.93425924561771        6.15915152697988        1.13620675407906     
   5.60539231770905        4.08504841131248        2.80224431863538     
   3.96991833738053        6.52031475224055        3.07256460445528     
   1.79498051315192        2.75770862134674        1.11686555736167     
   1.48670386548967       0.163629734326409        3.10884881777392     
   8.04365877900676        2.04807639757939        3.14710524781081     
   6.12483970364133        1.48761088640848        1.31695623622126     
   6.29408873833581      -7.816233687213581E-002   3.58297341917408     
   3.79900973350298        1.80798822301315        3.16351268755607     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.633921186280     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.823214383247259      -0.363843949630980       0.655488126833820     
  -1.06612337198248      -0.108103223289315        1.23368222395407     
  -1.01038506538357      -0.591076536865504      -0.330128916424359     
  4.282601999810454E-002  0.204292130150078       0.334974725294987     
 -0.979446134585675       -1.37247140007172      -0.620548285325988     
 -0.422935703820623      -0.640322461830840       0.258864819127681     
  0.344103743370447       0.722567746581823       0.417644208544725     
   1.07983788977514      -0.130491646643881        1.63322826165198     
   1.87846359236367      -0.394888790780325       -1.88194257167670     
 -0.416160168136662       0.201510529817516       9.883979356842232E-002
  0.271338130443042      -0.488824062116798      -0.149635751682858     
  6.185056645767303E-002  0.220004659027762      -6.630836171605332E-002
   1.03939406107101       0.255642319360248       0.787540360635930     
   2.04258658439193       0.301009167627376        1.09888703920309     
   2.23533310642272       9.961167071112020E-002  0.982190304997778     
  -1.08822871263283      -0.730731417405119       0.255760267020727     
 -0.710542257463792        1.10085075379861      -0.539959805694968     
 -1.607582007073966E-003 -0.992829527910166       0.734290371840166     
 -6.822794108867661E-002 -0.277435581380527      -0.224945385554289     
  0.778758968229907      -0.134563539969344       -1.58529851951236     
 -0.970202393758192      -0.241047754414442      -0.849083364217619     
  2.316847730146493E-002  0.713663550519060       0.395114591261278     
  0.876818042558867       9.256745938123380E-003 -0.327248594182050     
  -1.83021519621655       0.159026654161142       -1.62605729750719     
 -0.533044231183667       0.413526998505514       0.435419553701465     
   1.40678397658437      -0.106242025619018      -0.325426259393594     
  0.261968219787587       0.166189531452185        1.27190632196304     
  0.651144628518580      -0.127126342841228      -0.101713496156678     
  0.196813276434384       0.409924014013643       0.226524146165882     
 -0.230672009288668       0.615741209291873      -0.148679901853790     
 -6.232161220228887E-002  7.302069572115097E-002 -0.139590818475489     
  0.356924953400353       0.931419645962643       0.319844807703981     
  0.109919205674062      -0.640401704492137       0.660127037011807     
  -1.10534369373222      -0.185712010129980      -0.278573563420210     
 -0.828300102420354       7.204717817630718E-002 -0.358392016893936     
 -0.246349539957877      -0.672002396792731      -0.696593028604305     
  -1.42786066068380       0.958635414248663       0.751373599592069     
 -0.553870941924650       0.454696318422979       -1.44727106260532     
 -0.657741976865434      -2.022171144556418E-002  1.209048762691483E-002
 -0.282701272591433       0.115786165782258      -0.886498188522083     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.4798469305000       -36.7557265306262       -13.5495079450653     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.4112098870462       -19.0473447420712       -6.65209878409806     
**************************************************
     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
--------------------------------------------------
  5.638137078675866E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12568232804451      -0.225979336883805       7.324034118228961E-002
  3.474372874315580E-002   8.03183023420412       0.146228536015404     
 -2.787537903103970E-002 -3.046810165406954E-002   8.01581962589228     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.42119810787555        4.09570291817672        5.23355111619048     
   3.62005557361029        4.15475116727364        5.16006241090569     
  0.135430567544178       0.236001298863402        5.12765807337272     
   7.84824012249755        3.83292032064233        1.36049063972402     
   3.98312138880437       0.342059552917039        4.94488461656319     
   3.77430219775390        4.16459234102749        1.24172251619754     
   7.90771641973509        7.77287441882272        1.27516530833168     
   3.95747832646837       3.560891820094936E-002  0.854612272814379     
   1.57704839732615        6.01340590819749        7.40253858082948     
   5.81594562233354        5.93596381937237        7.26947293243133     
   1.73556950108032        2.26186640990865        7.27192876160676     
   5.88324620119545        1.94043067912137        7.21534987328352     
   1.63826220025812        6.03183872343159        3.30625005295685     
   5.71796376881751        6.06070962210165        3.18593502401495     
   1.71024922741434        2.07230741944069        2.96303422373947     
   5.96729133045736        1.97388636818557        3.16001271394771     
   2.00993786294198        6.14400002204579        5.35602853477803     
   1.23037592222452        4.01750280105313        6.68357862118988     
   7.90966957007486        6.43300254952371        7.20245167424207     
   5.47063360802285        5.54725776775473        5.51934948385947     
   6.41822152833953        3.84099421431529        7.60192020486311     
   3.57229770864084        5.61326691868782        7.59272179987275     
   1.90136817541548        1.71361898119745        5.46009229306573     
   2.08454010954416       0.433694093111557       4.079612524982107E-002
   7.99325076740433        1.36831559327192        7.20528057039434     
   5.49609011610140        2.41006617356098        5.28400661076080     
   5.28316187727693       7.930365899481893E-002   6.79430228882670     
   3.58963972586875        2.60714491444728        7.33864930089932     
   1.31482166585933        5.77518681138693        1.28984162673878     
   2.13641355643826        3.99528426627001        3.42199068702554     
   7.73106736245719        5.62198164098824        3.47150184150117     
   5.96379338619489        6.11749283122999        1.12294519938613     
   5.59731643616635        4.08738931058280        2.81591804993610     
   3.95131132410203        6.48622715125411        3.07164891088549     
   1.81721529369283        2.75106967717741        1.11191713775124     
   1.52115597392556       0.201461906155891        3.06475774078350     
   8.02785485215191        2.13715105085214        3.15043549950663     
   6.11017066445795        1.50736706937060        1.28552089981646     
   6.32750044498766      -5.503084626861252E-002   3.56176520125721     
   3.82708541513533        1.84491240854323        3.17565458549141     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.715892588829     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.999423310156273      -0.601656552946983       0.556230121134800     
 -0.968171485227210      -0.670166491125020        1.28211925385652     
 -0.663167091320894      -0.360332694242908      -6.518187049126592E-002
 -0.230238357029000       0.184013902051716       0.163003263187893     
 -0.985058431972302      -0.854140285586202      -0.743523095070870     
 -0.177040929143981      -0.752199731154172       0.616337988210405     
  0.431832586175080       0.608563119598853       0.312271981970421     
  0.801766761984156      -0.148898682989767        1.61918657137735     
   1.69780265178254      -0.614073935788018       -1.54200726834733     
 -0.329525008045132       9.746556926940561E-002   1.06480918225638     
 -0.144074516678857      -0.772039074336282      -0.183222135289372     
  0.149219411959645       0.443842000941900       0.186960095254825     
  0.818424197133969       0.260148574040800       0.193109830052103     
   2.24249434287218       4.966297210115920E-003  0.635240218091032     
   2.54858545435715       0.720758729029379        1.18309029636420     
  -1.07532340252747      -0.289515771739102       0.268390597107221     
 -0.538709385245995        1.32077303164791      -0.367091539088787     
 -0.124661505029250      -0.532392026249670       0.583540613802853     
 -0.520898223046407      -0.178088441811524      -0.488484347027166     
  0.722662334932661       0.130354436741920       -1.67429082362833     
 -0.945217747416731      -0.136203107481858      -0.941439349645292     
  0.116179601695755        1.18080846671542      -0.194063096077378     
  0.585110614107578      -0.391713163771767      -0.816623935404428     
  -1.47440683407288      -0.274122659596963       -1.40470231983192     
 -0.539428294529751       0.283919296429293       0.181705385728290     
   1.24371049755415      -0.186274752881573      -0.411460049381422     
  0.508396065994097      -8.690613642955727E-002   1.04009424900863     
  0.962925964706063      -8.042583713312987E-002 -5.835335139294007E-002
  0.565875741041656       0.706975895589326      -3.296780352106812E-003
 -0.369522851001364       0.377881324200971      -0.463366778431592     
 -0.428201075920036       9.459047241617091E-002  0.162981222751962     
  0.255521067258640        1.10510961680290       0.173286649602957     
  0.260215488952764      -0.524125448697154       0.775930653041414     
  -1.05112003526705      -2.743691323829132E-002 -0.144001591237963     
 -0.947968304086286       0.246003762479317       1.730284963630835E-002
 -0.447712112989692      -0.787605178074326      -0.328585031592497     
  -1.47495308548059       0.565665287139970       0.868140907050446     
 -0.551226081537239       0.262936089982720       -1.39412511652114     
 -0.751775009671933      -7.949908704245734E-002  9.270255656074591E-002
 -0.155703317563220      -0.252067020086001      -0.762371358978951     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.8443678280592       -29.3276621850093       -11.8818499668393     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.6046704140589       -17.0414010492302       -5.69928045038284     
**************************************************
     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
--------------------------------------------------
  5.638137078675866E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12166474669403      -0.213508760162241       7.234403809472752E-002
  3.477216123742559E-002   8.02838127832437       0.133639440703516     
 -2.791497148234254E-002 -3.051137664701570E-002   8.02720479657808     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.42715713707444        4.11779072388749        5.23388616235336     
   3.61114145604361        4.19544905222759        5.17430638383603     
  0.139045239792680       0.236607305451142        5.12453304572805     
   7.84894531215003        3.85910991886600        1.35520031203774     
   3.95800147106740       0.340892172518723        4.95798619283976     
   3.77003412550940        4.15550195454137        1.23957901312342     
   7.90115896397754        7.77732608975246        1.26237099628478     
   3.95679248878427       5.254555992958581E-002  0.875808590852322     
   1.60636519867411        6.00607399017034        7.39667232011706     
   5.82121648380262        5.94879891594619        7.24414144797186     
   1.76187460418173        2.26416432782451        7.29047156150442     
   5.88681009875532        1.94392242760162        7.20030734912464     
   1.66463726474175        6.00591707796484        3.33787714040189     
   5.71952652168799        6.06239507695839        3.20423675895901     
   1.69627353315710        2.06563093167008        2.93428722840558     
   5.96271556920008        1.94674217772782        3.15471270427952     
   1.97104229915220        6.13114934311982        5.36611694716376     
   1.23223489441510        3.96263141244227        6.71683739794719     
   7.93714890316069        6.44619421124576        7.21027029883006     
   5.49792786902815        5.56554008034610        5.47368780183759     
   6.41028250852436        3.80727205910808        7.57241847504103     
   3.57458370641291        5.58682802213749        7.63629984890029     
   1.94850094958285        1.70050407721585        5.50697886494254     
   2.04288436926664       0.463022593603113        8.03360930477578     
   7.98687713015184        1.36366046156850        7.24058886338915     
   5.53711093865750        2.41679975881020        5.31653190945676     
   5.21220898763645       0.121990439755059        6.85764314001732     
   3.58361861596069        2.62866711906447        7.33364466117000     
   1.30601989751577        5.75370413224707        1.28226799351196     
   2.13474948837383        3.97996173471744        3.47049434733620     
   7.75430184305006        5.63980087101514        3.43146183870053     
   5.99424123596268        6.09297566314451        1.11526111173176     
   5.59095471149461        4.07880872845634        2.83816872193572     
   3.92032758586089        6.44650911094409        3.06467985984269     
   1.82345186157598        2.75310852105643        1.10277330296966     
   1.54776087773170       0.218583790388507        3.01636162383657     
   7.98384884110017        2.23050790227982        3.16321524708030     
   6.08429983496902        1.52829504025702        1.23039734589760     
   6.34584966371404      -3.545145763122827E-002   3.53997283069079     
   3.85035055336329        1.88229313255507        3.17929727976871     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.869774760271     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.11781215674318      -0.914850393782927       0.419740265737688     
 -0.739786562216434       -1.20338334862805        1.30099093154241     
 -0.388997727183516      -0.125531090685230       0.285741888335337     
 -0.545014538131101       0.149137212485267      -0.105375339210468     
 -0.858284652159419      -0.387578852402175      -0.661863788881945     
  4.216485070174445E-002 -0.908918901322371       0.971005977145744     
  0.520211259063280       0.557607035975240       0.141159906060971     
  0.274231919706858      -4.827369659509619E-002   1.46154387074390     
   1.27399211474594      -0.722401731711935       -1.11167473634416     
 -0.222365666560810       1.143479503307479E-002   1.60778219098854     
 -0.548104808539784       -1.10052917651769      -0.193218987340170     
  0.205712436286929       0.574813663445657       0.517033179304876     
  0.561279943383484       0.338131196701886      -0.444186688075498     
   2.08691204197118      -0.270073379929917       0.214213145140469     
   2.25855280847018        1.21894969031642        1.41472973428118     
 -0.960412126865005       0.274263024988836       0.154847742166131     
 -0.298522587650144        1.38335612887735      -0.152866538797780     
 -0.239323507475337       0.330263912141454       0.305885646372858     
 -0.825584047802409      -0.170856318809677      -0.713770836281036     
  0.570297036072645       0.436334100859492       -1.36559421700493     
 -0.789632728545239       0.204386270202676      -0.782384054257895     
  0.215008606251960        1.56747893677401      -0.799717232342306     
  0.285899526744486      -0.748119843678043       -1.31036100112863     
 -0.703081610112978      -0.949316857624485      -0.911305464052008     
 -0.563418840118912       0.156583082317267      -0.179791894146371     
  0.920112339802839      -0.289772503173316      -0.486165547970993     
  0.596425848852097      -0.444953131538558       0.533958675186856     
   1.21751812557297       2.855316215242785E-002  3.299567589543848E-002
  0.869628553174100       0.898741236662791      -0.213594607079149     
 -0.472161837633383       0.190469295387708      -0.682401790281076     
 -0.577514205220706       0.153455586431725       0.421984021591423     
  8.290174519842604E-002   1.12594432159292      -3.361244816366504E-002
  0.316080195995594      -0.350189998151652       0.747365951110297     
 -0.751692355571849       7.868332026040624E-002  4.439214356104760E-003
 -0.928449148387415       0.381453399368082       0.314093988390211     
 -0.597842092842317      -0.803807088662456      -3.228299979501936E-002
  -1.12776155234042       4.837993885725410E-002  0.938102663561806     
 -0.546598457773655       6.500073492554100E-002  -1.15095198203050     
 -0.800924733586491      -0.106379898303457       0.164777122916251     
  8.693121055789420E-002 -0.641088157596289      -0.623732136235395     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.8519250395050       -22.5496049469790       -11.1726341904097     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.2307048812087       -15.9966862729427       -5.93219886369046     
**************************************************
     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
--------------------------------------------------
  5.638137078675866E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11614420457486      -0.201194742475593       7.009927768805778E-002
  3.480272953868943E-002   8.02531266068676       0.120915525798053     
 -2.795486289517792E-002 -3.055497840827573E-002   8.03867593637878     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43337433311279        4.14002917653952        5.23298948810670     
   3.60125816962542        4.23432427735417        5.18880483219558     
  0.141180564210863       0.237092431859148        5.12206781656432     
   7.84761106729186        3.88448268605094        1.34867992376678     
   3.93014918935078       0.340449010014002        4.96869847895986     
   3.76665705082144        4.14597141656604        1.23995483356812     
   7.89410935505724        7.78303687711184        1.24929135952551     
   3.95501025120566       6.792518437290056E-002  0.898752004383679     
   1.64059402105635        5.99538102822135        7.38467943232535     
   5.82467184284240        5.96263284066985        7.22658271386545     
   1.78668649219170        2.26298092458789        7.30728612263433     
   5.88746083042151        1.95406065034328        7.18654048795889     
   1.69590291907891        5.98143486047533        3.36727169513548     
   5.72929049757636        6.06589866700700        3.22354477664709     
   1.69044172897729        2.06329360856996        2.90741339051149     
   5.95344202722086        1.91926374751640        3.14900843289145     
   1.92597805951058        6.13805416535706        5.37529208860140     
   1.23632405795456        3.90886829347947        6.75221015025253     
   7.95092710703704        6.45219690985251        7.21030731528243     
   5.52909770999452        5.58818442418691        5.41059688107088     
   6.38765910810121        3.77462931312122        7.52709954442355     
   3.57648168424435        5.58276387487646        7.66878080519878     
   1.99910449903949        1.67374952195964        5.54101519952697     
   2.01675467926463       0.514235995977379        7.98915156101426     
   7.97979724254371        1.36114894387001        7.27512277264151     
   5.59013521549625        2.41866633412452        5.33789068872800     
   5.15373525713680       0.156722949008112        6.93263883582722     
   3.58824719357651        2.64580345175970        7.32910590068373     
   1.30954714248299        5.74599989899796        1.26433885423096     
   2.12790257420650        3.96737434551536        3.51160772638910     
   7.75757562556963        5.66527479979720        3.39813472355606     
   6.01938675466486        6.08462740848808        1.10778728112474     
   5.58904492722696        4.06348257186225        2.87169790043948     
   3.88207352601492        6.41264753343761        3.05489797986403     
   1.81342529414277        2.76278654759476        1.09338150960881     
   1.56611805300385       0.222519509019730        2.96504186452438     
   7.92110915934182        2.32437904459421        3.18850009204949     
   6.04925891921389        1.55079156450540        1.15666856324771     
   6.35082124371669      -1.667436825059110E-002   3.51964147800720     
   3.86910277857238        1.91240518152747        3.17389056407178     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.906925645679     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.15198403625067       -1.21579559063708       0.267920360309112     
 -0.400758892036963       -1.60408045300854        1.28886084742977     
 -0.224230690513755       1.396883433239578E-002  0.586821048238915     
 -0.851834611300756       0.157079582701245      -0.385180155287066     
 -0.612755891369347      -5.484996481310345E-002 -0.445267712001511     
  0.251340347699016      -0.947434393683158        1.18775426427923     
  0.594252492840371       0.500643916471120      -6.932632246414569E-002
 -0.233187859108100       6.573253019247809E-002   1.25784888056725     
  0.624383444517820      -0.644984262373129      -0.676797043611283     
 -0.153987319554290      -3.633192035021059E-002   1.61955247356223     
 -0.820372143371829       -1.37525103422879      -0.289105542500534     
  0.179039106175704       0.430328686747142       0.830556172605633     
  0.199314633488965       0.544865158475590       -1.07924781664780     
   1.67810442781910      -0.489360268164990      -0.158429533104600     
   1.77319305116668        1.49262383108549        1.70163855562637     
 -0.852228216054510       0.933228406961283       2.766104992887307E-002
  4.313436290240638E-003   1.30413928631479       5.844714738640666E-002
 -0.388119131054007        1.36660236855223      -8.831946199755156E-002
 -0.904049634186839      -0.218028011136373      -0.834509308662496     
  0.334475965273873       0.701541034510937      -0.766411248847032     
 -0.472530140992368       0.750360208307378      -0.380469564045892     
  0.319502177746695        1.71010850874574       -1.21160148953261     
 -8.063992263785432E-003 -0.880264875048424       -1.68421158944124     
  0.116597453681669       -1.81088408210257      -0.199767872541738     
 -0.681777302967529       0.121780306410743      -0.529212532476970     
  0.548640662312279      -0.396203930696779      -0.639493510999879     
  0.595678809314683      -0.753782952206961      -0.178155824113232     
   1.39833831700767       0.161538876487241       0.146820033284684     
  0.995485263809140       0.903439868149407      -0.338774813116577     
 -0.518403723555643      -4.641194510999930E-002 -0.815806987276271     
 -0.427504351220822       0.193175925786544       0.565438292899851     
 -0.100571578558934        1.02932321044172      -8.420820950549020E-002
  0.264932764675120      -0.194986077948664       0.550160322476616     
 -0.320943006820605       0.105172242756607       0.162092889726175     
 -0.776597919027793       0.421100222728163       0.523401655385987     
 -0.699839489439892      -0.618786496793853       0.171929357637401     
 -0.527754447981685      -0.499578056523978       0.876183846537483     
 -0.480646833779114      -7.224949360433512E-002 -0.620390763232601     
 -0.784951908974883      -7.003889342854155E-002  0.176102644078702     
  0.231691140913599      -0.990415203644643      -0.510895814540491     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.8477577415859       -15.8305668813203       -11.0415889050283     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.0178021640074       -15.5936770154657       -6.40263901279706     
**************************************************
     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
--------------------------------------------------
  5.638137078675866E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11135708214069      -0.187984195469088       6.772231347904453E-002
  3.482857907790868E-002   8.02210190744077       0.109374830575349     
 -2.799703443530369E-002 -3.060107237420553E-002   8.05080274759308     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.44101151003592        4.16190711213460        5.23311193837382     
   3.59122442727165        4.27083130570384        5.20419058543084     
  0.143033442032396       0.239020437159628        5.12134991131957     
   7.84400422582973        3.91031928190824        1.34324655670356     
   3.90219085628860       0.341640743353877        4.97947346896301     
   3.76532581836487        4.13599062998297        1.24251445808409     
   7.88947953905435        7.78958885993613        1.23698951508492     
   3.95277898708341       8.416229625151789E-002  0.923186391490261     
   1.67839287813966        5.98447856637983        7.37249165467291     
   5.83087437221458        5.97683894847531        7.21787148303827     
   1.80915701747813        2.25678022634169        7.32377255446124     
   5.88773486682512        1.96682013849289        7.17711660361195     
   1.72716443644775        5.96029822333403        3.39507128328005     
   5.74776866374607        6.07056750812999        3.24037338791930     
   1.69204625906839        2.06675034885355        2.88536420006490     
   5.94335675346430        1.89633688036051        3.14430231889580     
   1.87768582435241        6.16552892707747        5.38844004380493     
   1.23556515880318        3.86495573024547        6.78378533634867     
   7.95459885876791        6.45486789136751        7.20287953461879     
   5.56192079706702        5.62020816657660        5.34026370846898     
   6.35145535725000        3.74856755653847        7.47135254414322     
   3.57970944983615        5.60453514163357        7.68358270871043     
   2.04875083182326        1.63300391515552        5.56388640489035     
   1.99337324590671       0.540805470816504        7.93513691894176     
   7.97082898810367        1.36649814854699        7.30459631253585     
   5.65153001768950        2.41053407442064        5.35193668483624     
   5.10866677623433       0.181287526530726        7.00677624212951     
   3.60455377676358        2.66057209772512        7.32785039944956     
   1.32723814283539        5.74898355603059        1.24017567317756     
   2.10925443089003        3.95703129955889        3.54426728469065     
   7.74944390601969        5.69384772038149        3.37434259939522     
   6.03911655767739        6.09236763939340        1.10421019532451     
   5.59282734084384        4.04977763980698        2.91542634024810     
   3.83751358619198        6.38022842729752        3.04747562514136     
   1.79012452516712        2.77976745831941        1.08076995902730     
   1.57448162777242       0.212075121041165        2.91953558372967     
   7.84909538234783        2.41363710950326        3.22430237979949     
   6.00951305930548        1.57447506236357        1.07344957493169     
   6.34693517044423       9.001302047614441E-004   3.50207496120646     
   3.88918730769913        1.92904878114662        3.16626348460175     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.731180810450     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.12379982916487       -1.39521145754779       0.129178945181730     
 -1.366221083598406E-002  -1.77578730271799        1.21841295648180     
 -0.178672057634331       1.189948864131356E-002  0.774225653628316     
  -1.05348683468293       0.250019598273444      -0.592885612334257     
 -0.282597538139025       2.452135156557659E-002 -0.214712884354168     
  0.415793686257952      -0.706345566173271        1.15377264860428     
  0.657470263006232       0.356888366882669      -0.260562564655551     
 -0.573875252186841       2.543269169966085E-002   1.07487963224121     
 -0.155792290946732      -0.402281449565755      -0.264837029981907     
 -0.150697862552768       2.520833982641313E-002   1.31557501849914     
 -0.904671644483163       -1.39599769067754      -0.536685866400623     
  9.910433022936470E-002  1.942838004218595E-002  0.953624523651010     
 -0.176530183175119       0.815110036814271       -1.64297641782812     
   1.12915732324719      -0.638489218274155      -0.473418863832508     
   1.32138918719774        1.40907966067490        1.92282781291952     
 -0.805247285732927        1.56187276554687      -4.997045316251285E-002
  0.350124702799696        1.08986788519055       7.176222278668568E-002
 -0.465854208963310        2.18330866306299      -0.483669846234573     
 -0.824938213975064      -0.257824081544635      -0.815704011677994     
  1.102297589140640E-002  0.797351366217324      -0.141086979005756     
 -7.098972208617592E-002   1.36446368984463       0.166741027550460     
  0.473572827520663        1.45756431034157       -1.27867888499071     
 -0.307423178716745      -0.705749406721802       -1.82919026070016     
  0.653027028131629       -2.53482761470187       0.525229539886905     
 -0.863076014696502       0.137672527500911      -0.765134330173119     
  0.190336858535927      -0.528749584394041      -0.918373652472729     
  0.603954872114922      -0.875320504533597      -0.886508469400361     
   1.38072749057633       0.268825927330891       0.226442756304103     
  0.927928361698237       0.743791492399305      -0.325453955827879     
 -0.439386123043421      -0.170505433231753      -0.803100944855855     
 -0.133470630460464       0.188823988296826       0.596258125519615     
 -0.230918163978770       0.861881203543848       7.231437234073568E-002
  8.670902602893887E-002 -0.104802633552517       0.227019868790150     
  0.214732981105324       8.768707502853640E-002  0.293908891184344     
 -0.533278660362511       0.341626474057051       0.668890778351848     
 -0.749917660449357      -0.318398160119432       0.316219713751136     
  0.116899824446214      -0.959028477901621       0.662166545619672     
 -0.342860519823725      -7.537739750184347E-002  0.294851461722980     
 -0.709881535351884      -6.196337447955876E-003  0.108560213801911     
  0.228335113814701       -1.18185356412243      -0.478275868886944     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.7453147421125       -10.0534322614459       -12.3490360065088     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.24061294280061       -15.1652744097933       -7.00873147292354     
**************************************************
     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
--------------------------------------------------
  5.638137078675866E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10668673270734      -0.174760936575450       6.541309202105774E-002
  3.486170733287897E-002   8.01955818236832       9.657685202168283E-002
 -2.803959996632217E-002 -3.064759697659576E-002   8.06304285448177     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.45035417089832        4.18259406448079        5.23052159725539     
   3.58200216702885        4.30482925871065        5.21992560290671     
  0.143732407220638       0.239798481704058        5.12281372201866     
   7.83773457153753        3.93679167459168        1.33594669118406     
   3.87364207321990       0.343125840833955        4.98935876466264     
   3.76527441779308        4.12800142390276        1.24920477991016     
   7.88666375728933        7.79806605628893        1.22314875774486     
   3.95053573821124       0.102205229169758       0.948253906375678     
   1.71398414050005        5.97382645846511        7.36016718442894     
   5.83750839758217        5.99150099997461        7.21353975551414     
   1.82575037948224        2.24454267646388        7.33896144592596     
   5.88615948161881        1.98195729883507        7.17047633541351     
   1.75749293855762        5.94187614021952        3.41606756031671     
   5.77014115221841        6.07470727925288        3.25001097198128     
   1.69807874332547        2.07831381780609        2.87039777301311     
   5.92958388361499        1.88057016884469        3.13992673366343     
   1.82957843911779        6.21158535720425        5.39841733177554     
   1.23237932263455        3.84629333820659        6.80615842279027     
   7.94984456967903        6.45638038494481        7.18448660740663     
   5.59573802925354        5.66507078283796        5.26820919217453     
   6.31146725568768        3.74589463206573        7.41355720990918     
   3.58672783105466        5.64548109977179        7.68041931612275     
   2.08899358258025        1.58541916043021        5.56673546245281     
   1.98301577562179       0.535872876988357        7.88771778485449     
   7.96332779868543        1.38024289358473        7.32114498109297     
   5.71101402840550        2.39152734733379        5.35376399173508     
   5.06923364141554       0.193441149493781        7.07021963404451     
   3.63126631633082        2.67806797553194        7.32790269449440     
   1.35617935670120        5.75674144433343        1.21194531867517     
   2.08245067477012        3.94693383708418        3.56735176444118     
   7.73551567135230        5.72129274121012        3.36009023725216     
   6.05453699774334        6.11514706270249        1.09892623210231     
   5.59291787711424        4.02962837870992        2.95964175226231     
   3.79483815173224        6.34761534476488        3.04297822603799     
   1.75308352711863        2.79931965563098        1.06932595127591     
   1.57071010015795       0.191558622169590        2.88033570896768     
   7.77515730551085        2.48981384376948        3.26479821152021     
   5.96592091364651        1.59767042042140       0.990655491644052     
   6.33812540632891       1.681877463157358E-002   3.48827801465697     
   3.91036504910359        1.93089130460224        3.15075196177339     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.452313952279     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.05726261816785       -1.49458270580964       3.300333057809605E-002
  0.333183866173751       -1.79176165696357        1.09249882698173     
 -0.252062041592852      -5.589181054498085E-002  0.800511041349669     
  -1.15228485609655       0.364072485382237      -0.639304446424686     
  0.174294439078200      -0.122952581194996      -7.581831930370957E-002
  0.492130108675601      -0.317990704390633       0.936480868356051     
  0.721512885548717       0.214406947811176      -0.384191521147698     
 -0.745312113859354      -0.145211554255367       0.965506126108052     
 -0.923714497687833      -7.611743637186551E-002  5.756596798817198E-002
 -0.182543982496929       0.144655251000691       0.933444314091181     
 -0.870094073744179       -1.11683375744504      -0.900981261371935     
 -4.121855815893039E-002 -0.443378002273323       0.802632217163582     
 -0.540022306163869        1.11868952919268       -2.04946432667393     
  0.621183743516831      -0.682663528257571      -0.758156822561646     
  0.948055475202718       0.955220174336482        2.02641033907931     
 -0.752914865457262        2.10173162147017       1.666198905725580E-002
  0.716199805864081       0.795047811107169      -3.651931691080135E-002
 -0.336528356070700        2.33885127736116      -0.699730797235898     
 -0.718686237404653      -0.269603845111533      -0.658429801882551     
 -0.340839896211967       0.723984380117367       0.525330385784897     
  0.226430237147081        1.82499745626881       0.626817365211622     
  0.690090291732770       0.935846599413927       -1.11599076109307     
 -0.630240257567294      -0.228297757583226       -1.60680510263504     
  0.821507277086706       -2.70452480289664       0.972795568802701     
 -0.966508112329434       0.153967673694677      -0.836777489852848     
 -0.102174673685515      -0.642239757818583       -1.07717144126896     
  0.693892265175870      -0.837205829434124       -1.48703465258386     
   1.02845722200369       0.293212810837740       0.261734875397762     
  0.735101489923655       0.497942736381190      -0.259413705972174     
 -0.256019446736710      -0.158846935033809      -0.656938634867313     
  0.222546365218966       0.125041378441132       0.506740293443487     
 -0.322456594665723       0.634171102461175       0.311047388541677     
 -0.146780945037755       6.828352517981036E-002 -0.139392706980518     
  0.686485532150235       4.845998603751787E-002  0.368674224766093     
 -0.201009207742785       0.158732774803285       0.648540357547404     
 -0.741229151399190       6.359336167961147E-002  0.419714150792194     
  0.678016825609325       -1.24392691805974       0.317772196827032     
 -0.119802453579356       7.770427534571279E-003   1.28337753741199     
 -0.608467949253121       8.736581356631441E-004 -1.479063906518182E-002
  0.127570912274515       -1.24209990878641      -0.498378423535346     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.1742936886617       -8.80069769004421       -14.4296047852916     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.26754236324027       -13.1169578905453       -7.97084718776024     
**************************************************
     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
--------------------------------------------------
  5.899369532988939E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10077568793741      -0.160417612144130       6.292822366906961E-002
  3.490401584057830E-002   8.01791679735857       8.227055204802053E-002
 -2.807887537847530E-002 -3.069052544220429E-002   8.07433685766728     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.46162856095425        4.20125131692005        5.22606014533562     
   3.57410333232612        4.33657812606469        5.23558533267045     
  0.143116207961546       0.239726281463061        5.12690853685419     
   7.82781938108396        3.96499318111665        1.32579688442098     
   3.84234228963783       0.346189797220128        4.99806520460129     
   3.76548500008738        4.11988906183338        1.25774155634721     
   7.88419496776960        7.80819649413792        1.20647727646991     
   3.94743362527908       0.121386278882492       0.974017590942145     
   1.74631408323474        5.96364176105024        7.34628678616953     
   5.84528405464947        6.00998240263337        7.21204378693663     
   1.83676303894940        2.22860340971365        7.35030142724526     
   5.88187502537901        1.99493730491274        7.16430293953517     
   1.78455611958588        5.92914223497554        3.42824839693625     
   5.79347019461606        6.07991194560539        3.25305194820901     
   1.71001066334008        2.09387021326907        2.85967250135733     
   5.91293186754636        1.87547842752107        3.13523471362021     
   1.79012117186048        6.26871905102191        5.40762691277981     
   1.22813771532364        3.85542967414279        6.81282469704288     
   7.93838631492001        6.45413091812188        7.15417196698398     
   5.62493947010638        5.72043627577133        5.20707281780015     
   6.27079128808155        3.77622316164855        7.36159867060428     
   3.60169088923065        5.69887625809759        7.66164820376723     
   2.11582115304460        1.54154837477601        5.55276811897449     
   1.99138445381536       0.495676656823055        7.85030500067532     
   7.95293590770456        1.40439854762885        7.32241204204000     
   5.76958496622010        2.36401713833782        5.34198157355862     
   5.03914965595602       0.193557788059767        7.11120419492044     
   3.66156387094228        2.69528379458562        7.33013659236037     
   1.39664245827574        5.77156353262341        1.17546627390948     
   2.05326019397894        3.93835208961188        3.57736599698815     
   7.72331716648180        5.75081011677401        3.35696600436059     
   6.06271456207863        6.14925719100167        1.08965210324503     
   5.58526992602304        4.00878541179408        3.00022510056410     
   3.76446250297691        6.31832166216849        3.04171885143257     
   1.71357976306397        2.82032112058398        1.06084787410193     
   1.55700376820552       0.168862275905501        2.85142051205053     
   7.70889957984126        2.54593044249796        3.30959119154455     
   5.92298766908104        1.62316154583029       0.918022371178435     
   6.32144864928653       3.262749878460237E-002   3.47757676452890     
   3.93205045949918        1.91543172829256        3.12382159786544     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.238569931484     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.926987352359716       -1.52598882226165       2.156395286924308E-002
  0.610825115982503       -1.71703479761000       0.947983273556839     
 -0.458560432021592      -0.109460607367772       0.710285282916372     
  -1.14108254110164       0.460081458342981      -0.578581269145862     
  0.796402177406249      -0.494305435452346      -2.903268603515762E-002
  0.532144660954073       0.109481086342654       0.650783922176005     
  0.814294697466912       0.137623755020480      -0.473746956365392     
 -0.779342334524724      -0.389556970260709       0.830181837310669     
  -1.51312008339036       0.287950493824702       0.264281778780817     
 -0.250291703797505       0.248698835486091       0.585834494211173     
 -0.954316293055765      -0.816011205207105       -1.19956315393833     
 -0.155114713048176      -0.513284782503673       0.392566566312451     
 -0.854075100275509        1.38364612623654       -2.24913475710607     
  0.179520897608298      -0.585143432703890      -0.985401029381133     
  0.587676631483387       0.364999167703330        2.05989850240528     
 -0.609233475390997        2.43223987320704       0.214288147401172     
   1.06959528569933       0.480529989071125      -0.261886050880120     
  2.588142510053604E-002   1.81055141094090      -0.661465526022651     
 -0.679419254150377      -0.230397028750666      -0.391644917686811     
 -0.624617146719000       0.526953546424390        1.13869973996274     
  0.342295465260128        1.78520650198750       0.896485802126896     
  0.895539721416889       0.328060479740763      -0.879285026860308     
  -1.02285464410454       0.431883992077866       -1.13447964155446     
  0.692621349211794       -2.07423253308858        1.05956392687004     
 -0.884063087530433       0.132196058281804      -0.747943932132154     
 -0.350891893853937      -0.705503468499144      -0.974103626915777     
  0.826204696354628      -0.678887735323810       -1.83968064782986     
  0.556854052737767       0.217207851802971       0.231569649707310     
  0.428459669349858       0.182137436114672      -0.115997533654869     
 -5.799824122117284E-003 -2.513035626479302E-002 -0.424271177496281     
  0.546181582913302       1.144918833708488E-002  0.294560721820611     
 -0.344525798076325       0.387924230583353       0.537686065108069     
 -0.358871588513175       0.315773538104422      -0.476140527456238     
   1.01859974346387       1.010140531423855E-002  0.386715561973683     
  0.117261188754776      -0.100522782268292       0.422405398899004     
 -0.676187314184227       0.397340915304913       0.479961479726700     
   1.16742497827945       -1.35805352709734      -0.146597622730901     
  0.127718475562841       0.121879610165584        2.17473697686709     
 -0.493027971806892      -6.465580615530933E-002 -0.185095849847759     
 -9.828579259731596E-002  -1.16883718282161      -0.535910740244036     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.5899719800454       -14.4761428909934       -17.8659955533906     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.12249741836067       -9.52312933971588       -9.13823394085070     
**************************************************
     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
--------------------------------------------------
  5.899369532988939E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09278658011661      -0.144919310597538       5.890376740231022E-002
  3.495221937990646E-002   8.01702786559848       6.721510618996020E-002
 -2.811165783176664E-002 -3.072635703101358E-002   8.08376375127794     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.47248726160253        4.21769611992060        5.21825732826464     
   3.56592411464798        4.36574981606110        5.25088831591717     
  0.140992343797043       0.240218821705685        5.13087108489522     
   7.81278724759039        3.99537394201093        1.31053046607130     
   3.81216431951536       0.350106428375059        5.00414536170347     
   3.76615483986923        4.11201497635296        1.26647811956568     
   7.88134109121231        7.81992882150254        1.18697890966288     
   3.94193996399840       0.141236279782483        1.00090560187954     
   1.76957103455421        5.95580455834448        7.32946275582022     
   5.85027374591118        6.03053134527746        7.20880838987523     
   1.83898663414196        2.21027726932534        7.35681884670869     
   5.87471676319293        2.00672685576211        7.15589508474331     
   1.80577100318365        5.92123607977112        3.42789779440097     
   5.81435323544636        6.08386534439395        3.24907652060759     
   1.72528611802651        2.10951950361584        2.85484147929181     
   5.89396001008190        1.88307636677726        3.12644882298155     
   1.76229157195442        6.33204226456094        5.41208909229770     
   1.22720758508706        3.89568475920284        6.80827741632904     
   7.91850491989843        6.44794862842808        7.11109511865326     
   5.63990703969165        5.78465467275469        5.16307532841402     
   6.23206909822438        3.83337931962355        7.32087940105023     
   3.62685144649886        5.76254119627192        7.62593866191077     
   2.12483403972170        1.51329758433542        5.52401762243205     
   2.01394103070816       0.422737440292202        7.82188226270658     
   7.93393094358002        1.43714766671218        7.30927348988039     
   5.81843524166245        2.32632740686978        5.30938355970079     
   5.01943455478339       0.187328788770710        7.12487062331151     
   3.69142417437068        2.71604052027390        7.33470958121966     
   1.44195906501340        5.78957783435687        1.13492728526679     
   2.01944288948722        3.93155535799361        3.57762634264045     
   7.71871581251609        5.77698052378338        3.35598206697405     
   6.06118796598969        6.19249213789368        1.08808056939032     
   5.56878635169397        3.99217209343231        3.03116977880953     
   3.75006986026185        6.28706525258509        3.04522329404869     
   1.67465548927048        2.83957536782325        1.05459193073019     
   1.53470873109527       0.152041855586280        2.82937869881782     
   7.65749787912561        2.58214389324031        3.34986133123837     
   5.87936548856032        1.65461713594116       0.875094882628560     
   6.29751355730611       5.022278201488215E-002   3.46260111365907     
   3.95151234603609        1.88366174854527        3.08519784185169     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.197608192037     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.745827144234048       -1.52216959773245       0.102729292746322     
  0.797389993016962       -1.60391036897462       0.862066002589829     
 -0.764441061379414      -0.110785586711454       0.587910058566015     
  -1.06157262429307       0.488550668112120      -0.497681624546802     
   1.48552014150495      -0.967036169713677       1.835394820886020E-002
  0.543008200251346       0.470703061891842       0.320271578823423     
  0.883527899582967       0.152891794444424      -0.554096365668309     
 -0.668169949600514      -0.666902802785364       0.565618996027078     
  -1.75269848869187       0.654099920649716       0.359759251478311     
 -0.367646035701865       0.350401278132999       0.376410614752607     
  -1.08068367404672      -0.610183837951669       -1.38312914566506     
 -0.301117806672014      -0.320209701041591      -9.598824429259639E-002
  -1.08185215714405        1.56898170886490       -2.25595775253809     
 -0.215773772358180      -0.390670222316710       -1.07149768095800     
  0.249733189675266      -0.140585728211584        2.01126109019257     
 -0.316545465827281        2.48442363295399       0.464522030252478     
   1.36987309455723       0.159083847464225      -0.568314400508603     
  0.440549384396574       0.880897538369856      -0.476225096737584     
 -0.709429991854296      -0.159494241564017      -6.716859397098533E-002
 -0.722166192089193       0.278586154804294        1.49073528698095     
  0.348731286656256        1.33589772046919       0.935938742628295     
  0.949422632981351      -0.260804257329848      -0.654125644799751     
  -1.41321173063399        1.08953313913428      -0.597647425670543     
  0.370553766020053      -0.861060742611307       0.869653209919718     
 -0.576118428032239       8.094387997453981E-002 -0.548764055100404     
 -0.545510965627111      -0.651951789114292      -0.517978003328177     
  0.950761149055871      -0.404076008110333       -1.83531247131050     
  5.795468791308230E-002  5.760963382922978E-002  0.144390406258784     
  0.115093740233514      -0.127762948225493       9.947141752189956E-002
  0.272106994896621       0.210912723860336      -0.187989266632940     
  0.780913422008606      -0.103950990747573       6.432713191490452E-002
 -0.294485204571695       0.143764899238273       0.610333955353780     
 -0.500972844985449       0.565415563675272      -0.710489121771694     
   1.12377265567694      -4.952024768617173E-003  0.362890135543669     
  0.384988102085255      -0.397774812134285       0.170098417843503     
 -0.546447898505724       0.601685897721817       0.495904882416372     
   1.54127558970057       -1.34823160676207      -0.630872804733001     
  0.350552749371310       0.236653584624167        2.63940009923688     
 -0.369952099111086      -0.183660495333320      -0.347445718929801     
 -0.480905696772331      -0.968919949912879      -0.553640316823132     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.9632937221652       -25.2634223421973       -25.9484053955407     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.88793596001522       -5.05570869300156       -9.72451315030100     
**************************************************
     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
--------------------------------------------------
  5.899369532988939E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08306968788417      -0.128780309243505       5.425307627167335E-002
  3.500177250310295E-002   8.01545685648017       5.090475396350282E-002
 -2.813733393344057E-002 -3.075442129787281E-002   8.09114714862999     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.48163260330210        4.23084641441988        5.20819456269188     
   3.55767750889610        4.39329949468997        5.26571833879900     
  0.137630118690369       0.241277832570354        5.13558859546345     
   7.79251639228929        4.02710329551368        1.29155720799529     
   3.78324692981383       0.353579325732917        5.00835687045916     
   3.76666547827195        4.10624786049329        1.27394394631799     
   7.87570463666176        7.83159193197913        1.16561210540060     
   3.93375217236730       0.158845709012859        1.02734663053562     
   1.78395757187721        5.95115541979513        7.31328324610869     
   5.85106465556093        6.05233507109435        7.20377968767138     
   1.83322738092614        2.19048792057345        7.35775350363309     
   5.86542089467342        2.01622755646804        7.14420836309198     
   1.82198276729711        5.91738825223254        3.41660814238897     
   5.83087275350664        6.08511577609607        3.23655221911916     
   1.74000698369824        2.12624971699894        2.85657019704725     
   5.87619997943439        1.90203452546455        3.11837700078129     
   1.75456913941579        6.39268623804668        5.41099295648769     
   1.23373685498096        3.95614818375566        6.79188147592551     
   7.88966391909089        6.44199388484335        7.06352912894582     
   5.64426529730843        5.85346072042208        5.13894498261287     
   6.19967491937568        3.90922203188464        7.29533946507260     
   3.66104656813839        5.81980012806921        7.57645386168508     
   2.10724811264244        1.50402438784667        5.48756380771022     
   2.04386440377343       0.333457965141157        7.80329016986260     
   7.91298887377820        1.47644190609376        7.28180057153584     
   5.85404914742639        2.28668871519382        5.26283382359748     
   5.01354982230164       0.178354593838409        7.11003749540694     
   3.71608963961433        2.74038760188184        7.34186513165035     
   1.48695484846626        5.80685848853481        1.09165677345834     
   1.99041223790238        3.93118534762825        3.57073400601530     
   7.72340232554104        5.79834148732186        3.35471315031604     
   6.05112776961160        6.24284274584288        1.09407584977654     
   5.54248061999705        3.98220565221718        3.05273324128324     
   3.75587798214923        6.25217999293823        3.05210696078388     
   1.64025564120837        2.85335066118813        1.04785085843658     
   1.50750825048595       0.144454736144677        2.81749026109957     
   7.63037418690276        2.59247485734951        3.38008559849889     
   5.83883489065564        1.69208261291803       0.868762955609185     
   6.26720069053253       7.065369212502128E-002   3.44386668306984     
   3.96351211990379        1.83880866557880        3.04007161590885     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.314185133466     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.533528406140429       -1.43211302964350       0.206139576097518     
  0.953400348879397       -1.44297085523114       0.838354341421446     
  -1.15024757275450      -0.109504275351157       0.391608601543308     
 -0.932211229533228       0.436041652442059      -0.423626362888258     
   2.01926809439140       -1.36573494088448       8.783607416752891E-002
  0.535121119948101       0.687153011396412       3.473906146834399E-002
  0.913532847989527       0.239702551810735      -0.559545552550177     
 -0.422882267703784      -0.942762963947493       0.229387471809946     
  -1.64713121934670        1.02245160708924       0.280745429445216     
 -0.510676471480618       0.463108324712513       0.215849151582925     
  -1.07234204622788      -0.419622367144775       -1.47395915665045     
 -0.432563612980672      -9.048552250987399E-002 -0.305326684850833     
  -1.20542628096985        1.69456902660856       -2.12770860136227     
 -0.558328291896006      -0.122979067255835      -0.924969848487941     
 -6.173335430867738E-002 -0.532784618935681        1.90009737739195     
  2.021747267530346E-002   2.28282054103789       0.667220664443713     
   1.56567937768976      -0.133598556409527      -0.785268119323012     
  0.706500638517964      -6.383600680074489E-003 -0.272251146482713     
 -0.702745268870365      -7.314078411019134E-002  0.245095341701057     
 -0.668202404654424      -9.766171069111968E-003   1.59001705117300     
  0.343849924809936       0.620138391476660       0.834189556912597     
  0.809895398130719      -0.709040101729938      -0.478053579135642     
  -1.54051500292672        1.54588000643972      -0.143963440189787     
 -5.112587092992204E-002  0.332554025660845       0.571548215867089     
 -0.268755459249774       2.951152094880559E-002 -0.275645289353523     
 -0.716682864845147      -0.511539884811387       9.964351897471724E-002
   1.01744384860173       4.257513001142953E-003  -1.46782197806494     
 -0.331409370847610      -0.166010476924969       3.732242754618576E-003
 -0.148402814855301      -0.389632301522726       0.371389616482864     
  0.502017542667984       0.439708805981515      -2.342736257161067E-003
  0.853531556928784      -0.211544500252066      -0.152360613871847     
 -0.202638232044307      -7.893112185780524E-002  0.480812956286078     
 -0.481499471384435       0.651476910381027      -0.841517587894358     
   1.01302654304456       4.995323230855261E-002  0.286372268973366     
  0.547784874609978      -0.632906791744793      -2.450759365108878E-002
 -0.363709170054337       0.674666754348072       0.454816805433695     
   1.70524002630765       -1.19115169017864       -1.03409264881653     
  0.532815168141159       0.326586889907300        2.45085368092730     
 -0.235596504136633      -0.249083958381700      -0.472095900726654     
 -0.875849279304958      -0.680439932879564      -0.488234041923835     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.3523693444090       -34.9563334622918       -37.2669152942682     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.74819358868126      -0.960464022821135       -9.37899753246139     
**************************************************
     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
--------------------------------------------------
  5.899369532988939E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07320573082646      -0.111076021238152       4.828579926183715E-002
  3.504814518287548E-002   8.01357103202950       3.511415439895383E-002
 -2.816236664545982E-002 -3.078178233262892E-002   8.09834553341532     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.49168581354705        4.24395164017592        5.19637382886826     
   3.55019181006102        4.41976368595534        5.28131677867103     
  0.131056258033045       0.243384600230734        5.14004917037436     
   7.77174404296633        4.06046851184501        1.27253564251964     
   3.75732051125271       0.354582884688219        5.01188308187470     
   3.76708648181929        4.10370859043657        1.28048666660219     
   7.86941107206163        7.84393706484959        1.14228465392249     
   3.92483478041109       0.174423025802992        1.05195308708342     
   1.79073447979351        5.95239607238516        7.29947088316742     
   5.85320773358631        6.07800489314595        7.20106780332084     
   1.82326195436745        2.16985648737086        7.35426860531331     
   5.85401604900997        2.02656622405118        7.13095659011470     
   1.83415631134117        5.91997474547601        3.39674774339003     
   5.84384522977537        6.08848638936750        3.21745926765590     
   1.75425528851492        2.14178410895658        2.86614210810177     
   5.86125953892268        1.93455811129608        3.11100254075889     
   1.77286445018747        6.44847915892099        5.39928969889641     
   1.25249307276936        4.02082748757812        6.77086398450977     
   7.85402948510328        6.43887266677473        7.01623514170050     
   5.63693438852163        5.92003893826731        5.13827546156584     
   6.17151383527278        3.99448621869775        7.27885309160475     
   3.70347501645438        5.86133505115227        7.51958296813307     
   2.06261026573057        1.52035964603050        5.44752668983686     
   2.07358365134433       0.242996439773189        7.79202773077528     
   7.89498194044225        1.51928564047853        7.24799047189928     
   5.87627394077046        2.24726910187510        5.22297912013848     
   5.01996427810844       0.169369235413867        7.07130706929926     
   3.72653768096461        2.76388210219235        7.35052355321955     
   1.53062766398589        5.82120454766723        1.05093384035269     
   1.96471733553736        3.93690939119899        3.55901334006370     
   7.74379050353074        5.81926722172304        3.34943076505163     
   6.03243805493314        6.29661219997601        1.11178638544722     
   5.50785466692942        3.97730742061655        3.06293355090220     
   3.77146136589053        6.21982141800520        3.06245300317670     
   1.61402734558819        2.85768932555225        1.04324732967231     
   1.47889671416149       0.153497470593990        2.81260739094426     
   7.62995360083547        2.58347405215384        3.39143654403863     
   5.81021951934212        1.73335164228182       0.895234745221189     
   6.23462277769756       9.263897196251092E-002   3.41614510114217     
   3.96505900468795        1.78436861966365        2.98753951584237     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.573747681432     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.291716627671125       -1.27071678678324       0.234485687563549     
   1.10519665778295       -1.22257752818965       0.796165612819638     
  -1.53586947155375      -0.120687484898105       8.580712586127606E-002
 -0.763043073294043       0.285858339244763      -0.332362255528086     
   2.18773923214081       -1.54194138081807       0.167224416758771     
  0.499928013466764       0.769386840911674      -0.172618470835606     
  0.868698774625244       0.384447394703187      -0.394658292516089     
 -9.208468475038209E-002  -1.20201504567760      -6.045623520393095E-002
  -1.27503377527113        1.37803294816075       6.535004183820926E-002
 -0.765830736453004       0.583137245581250       1.794738255722476E-002
 -0.946330536471990      -0.194745119186454       -1.46061659017295     
 -0.498256314535128       1.414035401560281E-002 -0.114847403682857     
  -1.24640379823985        1.73888564494580       -1.94962762698645     
 -0.823975125169851       0.180585683613947      -0.532163925003776     
 -0.356713375030715      -0.763029674096595        1.73081922743510     
  0.291703914173124        1.82759303012415       0.787893849253406     
   1.58087346512297      -0.379209776112350      -0.758783578709829     
  0.767428417822758      -0.450622634887430      -0.105233209691670     
 -0.547785104189889      -2.242502676529205E-003  0.502719171560881     
 -0.494916373083388      -0.316071375826349        1.25616331538005     
  0.404799066690361      -0.128717907177220       0.733100619093600     
  0.488168805150792      -0.994927912495592      -0.335841158878409     
  -1.22125728316413        1.63021875385415       0.135870896563861     
 -0.457354531429533        1.07195742390450       0.240993935862575     
 -7.072132532433827E-002 -1.501991005685293E-004 -3.555077146389979E-003
 -0.830244421877419      -0.306964341258782       0.428133423438736     
   1.02305563449128       0.447524551115928      -0.860536108286971     
 -0.518663641612088      -0.390569834755256      -0.128729716648427     
 -0.341307459338000      -0.590929015657630       0.617941121279146     
  0.697421733213999       0.689384942894522       0.159493900802512     
  0.720588475720009      -0.333599997227019      -0.285598552111719     
 -6.343486246861088E-002 -0.256353990049090       0.271400343136707     
 -0.303784804336525       0.497720316300154      -0.858932897154379     
  0.789841441976490       0.159705845211656       0.168033907469908     
  0.604154647628699      -0.778465004274065      -0.185385841971274     
 -0.182588428913802       0.533563261743954       0.354191787260115     
   1.52300809752826      -0.897843134931158       -1.23756820340277     
  0.667067876006730       0.377104320672649        1.77538383596581     
 -9.768985551636863E-002 -0.116045408039356      -0.509863809173831     
  -1.08207192317617      -0.324784426494321      -0.262734401331715     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.9810028169791       -41.6412468473443       -49.2498616420418     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.37156682681631        2.06356218666999       -8.03825115022176     
**************************************************
     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
--------------------------------------------------
  5.899369532988939E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87478415463148       0.245029210930897      -6.523055938668933E-002
  3.517491054796736E-002   7.95357686347041      -7.759342334406270E-002
 -2.772583485227137E-002 -3.030464819090634E-002   7.97281683257534     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.68291372162293        4.34134505647211        5.00763946950443     
   3.77532019094560        4.28577341993857        5.22884005962776     
   7.34687689558356       0.504796064014556        4.91327260136443     
   7.51792637871267        4.35734759896810       0.985402321020841     
   3.70995894886516       0.401331010908817        4.99822540344741     
   3.44716680283427        4.30175001878771        1.12724741436834     
   7.73726372391485       0.688379496251514       0.846061059471613     
   3.88989958805980       0.346499571205066        1.06272722664465     
   1.72531935169969        6.18055380462023        7.12222431527804     
   5.72171640098102        6.47400426245127        6.94157657988358     
   1.73541994850324        2.32479995579320        7.04957715918213     
   5.60001253107193        2.37405136140353        6.97103086112467     
   1.74424697249372        6.32856715106079        3.11221720350864     
   5.70903234729994        6.33923512683154        2.86460211746007     
   1.75314983134802        2.27922733814704        3.04200831015026     
   5.59736594418586        2.53377640538482        2.97739475288760     
   2.17035337874203        6.53422706392775        5.22465089130321     
   1.28955894894921        4.16991506419358        6.72693826415940     
   7.53151994409105        6.86457333299697        6.51774371331970     
   5.41171565968379        6.21599165541476        5.12926131165803     
   5.93756190197371        4.44311846130171        7.41299691187808     
   3.88135826303176        5.94846636997907        7.30800733452277     
   1.65486332453016        2.00647880202428        4.91947288446871     
   2.11161802927474       0.650083479266453        7.56043240394873     
   7.75992645089063        2.26695222002880        7.11328548904119     
   5.68295082266556        2.51620747144204        4.98069261708610     
   5.31517671338596       0.462318618014500        6.85786978866514     
   3.59446712851577        2.79052813247118        7.18012113904966     
   1.20831750253878        6.22214026366628        1.00039911427827     
   1.94679624237711        3.95978019664925        3.50207203898680     
   7.51444054441752        5.83016029923563        3.42098133086911     
   6.11951591381646        6.80637776000151        1.00055343405451     
   5.44662762100156        4.41872623426035        2.58134029462929     
   3.69847169697693        6.72956125001532        2.84725658205433     
   1.69034497275321        2.81302122703059        1.12134807040623     
   1.38126055875613       0.383757098704779        2.81142761443649     
   7.72307441993871        2.79291370513214        2.97044245875779     
   5.58882461847009        2.00871603837671        1.17276488210727     
   5.55315857476783       0.343998817811090        3.17236544637273     
   3.55664044819108        2.06333470870384        2.85269644702137     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.640355624077     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.573154752175075      -0.622150253175092      -0.344985274970121     
 -0.855578284326746        1.32179669343179      -6.320884075380211E-002
   1.17808365520801      -2.674101438547605E-002 -0.524030753472171     
  0.599286065346258        1.13990139482621        1.17971589601491     
 -0.928809953084719      -0.840370988959513      -0.780737568523162     
   1.11342504446159       0.274645652907852       0.151317791651586     
  0.310434165014528       -1.15022362206424        1.00503781484038     
 -9.864209224760471E-003 -0.101328118959731       0.754066794731281     
 -0.105225838208314        1.03648084892612       -1.18045605929296     
 -0.144641607164413       -1.02340525149628        1.63933368747214     
 -0.133531200507626       0.836249676713641      -0.110614894885030     
  0.514651279961388        1.06015677742994        1.63170236515109     
 -0.668246366229721      -5.392094582159038E-002  2.568803777452961E-002
 -0.864510863550447       0.206006585494667        1.07533228713135     
  -1.74319526533529       -1.50914002636215      -0.204792736358770     
  0.406727936252865       -1.73565970965487       0.120144713240544     
 -0.192151553127167      -0.233773117916501      -0.627916476589532     
   1.29147359900945       0.886492297510778       0.732916891153039     
   1.02694303899127       0.111852543725713       0.378931180998389     
 -0.545539347890102      -0.494870527415434      -0.989904203613660     
 -0.340081555239041       9.956028487855474E-002  -1.74444842907987     
  -1.55715738112860       0.229113273149986       0.568725466972207     
  0.365132482318972       -1.03528924212584        1.69632381400146     
 -0.188162431412937       -2.32911655838626      -0.419222716202055     
  -1.45125025028725      -0.475645438112815      -0.772248352642548     
 -0.366926446261050       0.615504345621627      -0.541145599147992     
 -0.144196439113693       -1.11741969271411      -0.549881835821738     
  0.377484063552082       0.388840579403370      -0.974734789086557     
  0.974760840778737       -1.22452925209991       0.231596735097807     
   1.27480816479323        3.97802485439479       0.365419233034326     
  0.695760875381311        2.21358122574895       -1.17044834264091     
 -0.283027111479216      -0.128669379246546       -1.28152577144728     
 -0.917264846135890       0.674847550343635       0.155209677757749     
  0.199044152838967       -1.32846455538997      -0.450205889225797     
 -0.228971206451194      -0.321650259343619       7.218959136628611E-002
 -0.394386782847750      -0.180218461348114       5.607362109099833E-002
  -1.32318448167931      -0.424808347503107      -8.921117452051881E-002
  0.765141354274561        1.09424164967399       -1.35180940292263     
   1.66556292675114       0.206331179621480        1.66069900384831     
   1.21259414731030      -4.418369786939965E-002  0.650393116939561     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   36.7418284164289        27.6401429690678        15.2659019257325     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.9629777441124       -3.20140226235230        20.3304081074164     
**************************************************
     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
--------------------------------------------------
  5.903829564777065E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04116386895580      -0.333586379969094       1.523940081991743E-002
  3.451945251925718E-002   7.98931261494590       0.157114960690127     
 -2.780475414496678E-002 -3.039090786228908E-002   7.99551079540879     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51357816235660        3.97313156138957        5.40637134555563     
   3.49031586787904        4.05347620449585        5.15884688003808     
   8.01427228809588       0.161187465640718        4.96762923524312     
   7.45775364787068        3.99297295880140        1.44190195302588     
   3.85457727206212       0.123695092115196        4.81521052606553     
   3.68172944733309        4.28050617691029        1.04164925908569     
   7.78780356994728      -0.156747731118118       0.852272254057729     
   3.90953637373864       0.276712824828373       0.924576607570437     
   1.70366385617396        6.19718738310913        7.23497678064613     
   5.55087746740142        6.13570726050967        7.07285608741515     
   1.74524604493631        2.23971213763512        7.11331999391291     
   5.74187352939444        2.14774828805365        7.13346595270585     
   1.85514837447760        6.33654066464166        3.30931668593899     
   5.85193330346528        6.25513794456637        3.18806389965952     
   1.76460801306868        2.48486694837689        2.96737976577182     
   5.80504278111806        1.87245846929763        3.22376384771480     
   1.82477478201358        6.90313698749284        5.14583217877169     
   1.60987277965066        4.34644121462593        6.68095387069329     
   7.63399164287903        6.10165927602783        7.05064737004586     
   5.47519877735709        5.87309506459687        5.33355274417893     
   5.76795417333209        4.01021160782060        7.49510506233150     
   3.56842643932188        6.04987795595890        7.31696210020547     
   1.99848897296271        2.02250924644213        4.75345380111763     
   1.64633507673731       0.246109883610013        7.48194167219774     
   7.91511793067327        1.79213360893333        6.69974008094644     
   5.46989633017571        2.27957182471399        5.23669364089464     
   5.50659580738938       0.196636998031867        6.68242305297870     
   3.74090151872280        2.33323671399927        7.31946283717625     
   1.64874093880201        5.94334207444265        1.23098824276398     
   2.03057418762681        4.28531440448155        3.44859337367745     
   7.90731593293552        5.72632645410360        3.47140651783935     
   5.75533480687662        6.44601415115011        1.20345515193972     
   5.37193070898683        4.43423463426126        2.80342969542379     
   3.74527835663947        6.62352246064073        3.03188092071404     
   1.53066045697195        3.06656206763588        1.15747563294655     
   1.20523449447863       0.847135738439502        2.42781363764498     
   7.54313740180492        2.56643052899853        3.40753766889917     
   6.27093453670277        1.87385186348286        1.17991782370260     
   6.19017774576453       5.758213982384701E-003   3.31236197733542     
   3.89059689112894        1.80016464005298        2.98683597706543     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.167495584566     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.389578017504060       0.959054687796723      -0.741836852867121     
   1.09534964771573      -5.380368457280356E-002 -0.181396920245101     
  0.193909520138336      -0.616999645713992      -0.150425709713995     
   1.20215849021593       0.656676328494518       0.190351797278358     
 -0.144829910433007       0.689921134576199       0.824992574310159     
 -0.690601266809469       0.645114539941997       0.999428573354418     
 -9.558578745117589E-002  0.424333066516239       8.064569571796930E-002
 -0.781969770649187      -0.571862666317844       0.190499934627702     
  -1.48668860402538       0.939059181024328      -0.110326400266600     
   1.54521899355703       0.370900849116145        2.54681083852869     
 -0.147906490636667       0.280438099963956       0.418010042454996     
  6.453882507692452E-002  -1.47927541148092       0.112769698861216     
  -1.65651755401548      -0.733012554203297       -1.97912574188151     
 -0.781087619618463       -2.76493846510068      -3.743401909937288E-002
 -0.563344102491077       0.165617860197519      -0.745843240523547     
 -0.335355204983349        2.42828832286816      -0.653256524748302     
  0.561296187241372      -6.323270647660824E-002  0.190911655886189     
 -8.424749320185479E-002 -0.776023111534464      -0.541390241810760     
  0.898847015458674      -7.295651236527684E-002 -7.464359504061817E-002
 -0.361535275757233      -0.579301478762958       -2.59768010235857     
  0.509053022356460       0.356238654596573      -0.113467281690277     
  0.868276015220577       8.357823090521398E-002  7.827369251816484E-002
  0.123954767480466      -0.812957313380422        2.24089679854137     
   1.22965497670017       0.370267056282083      -0.313225637925537     
 -0.623794780066357       0.473188983281762       0.298779799731761     
  3.351756056041848E-002   1.03727681450415      -0.864531926478755     
 -0.191394946825788      -0.121468563643870        1.03395056698996     
  -1.56908781000829      -0.150233154778031       0.643360030551661     
 -0.177482899944349       0.477904736343095       0.315787571205713     
  0.830186116122973       0.423086511271914       0.409962648447620     
 -0.899619898398915       0.206873465892546      -0.176551758083294     
  6.884388610065731E-002  0.517430930851007       -1.26472481145198     
  0.164000677571640      -0.615330743716579       0.314743150769184     
  0.133941387721083       0.868535882490195       0.261528237428140     
  0.396172127537905      -0.261276547850673      -0.702607230374634     
  0.108724927362041       -2.19838376521540       0.732216926402861     
  0.544333643074426      -5.179236234546063E-002  0.858666490808201     
  -1.10514168510465      -0.489191939319378       -1.08423816629869     
  0.228846671261857       0.430744394185213       0.706983326307803     
  0.496182283674205      -0.407691482830458       -1.08808548489500     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.6385749344886        4.09899913967166       -11.3135856761507     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.1614471015984       -14.7608135024606       -9.94013433151688     
**************************************************
     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
--------------------------------------------------
  5.903829564777065E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03572121945948      -0.336773723119299       1.110706741240728E-003
  3.451767271988081E-002   7.99237635092740       0.161514386057891     
 -2.782478192840016E-002 -3.041279845401225E-002   8.00126996730418     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.48479918459741        3.97803534206629        5.37752540565952     
   3.49759576374259        4.04903673008661        5.18102051058859     
   8.01905156987063       0.166053474498121        4.96939052721020     
   7.45008462837375        3.99079745973322        1.42462100839235     
   3.85597983861239       0.136220465585634        4.81338558048065     
   3.68808983339511        4.28195164371442        1.03533976585596     
   7.78477207083407      -0.151891803051111       0.828671623931283     
   3.89092592239595       0.279362636596449       0.914912110715488     
   1.70480523937124        6.22248999069731        7.21268217282323     
   5.55813720772499        6.13060179499410        7.08821844194571     
   1.72696267925932        2.20403025293189        7.13017681104689     
   5.74158909576802        2.13415193966293        7.11119090885982     
   1.88061083743786        6.35627816212734        3.32960735265747     
   5.84529106312410        6.24316448702921        3.19053346880232     
   1.75577876638089        2.49661048300201        2.98844809344929     
   5.79197185430478        1.88908218723604        3.19159727955768     
   1.82361429576840        6.92248126192751        5.12445678291329     
   1.56886218092917        4.34414908395678        6.73553009394918     
   7.63380021869335        6.13236108288010        7.07081395490194     
   5.44486731655170        5.85651627412530        5.27754224027573     
   5.73848559437551        4.01393461965192        7.53187609818381     
   3.57335286586596        6.05456664408797        7.31550068901467     
   2.05729716293503        1.95754606918700        4.84686071405906     
   1.64087054308641       0.220055739233170        7.43157046574996     
   7.87118702064386        1.87942728092466        6.67268451286090     
   5.47466993934448        2.33608272962494        5.28140499309970     
   5.50380788069140       0.163895237403523        6.65957210364506     
   3.73940317112443        2.24873918805413        7.27590319103888     
   1.65401210106354        5.92864933466454        1.23753913173185     
   2.02860647863206        4.32439224891913        3.44179116109609     
   7.88171603591592        5.68242443773567        3.44549842896286     
   5.77115205177410        6.43029099006912        1.10115614966884     
   5.40553433169605        4.43337755052658        2.80196079067446     
   3.70144066107790        6.62150228919369        3.00842012611888     
   1.52922055598804        3.08303372109619        1.09700442157122     
   1.17724271040389       0.828707116043739        2.38189077133182     
   7.48111126318452        2.55059267919832        3.47461093239056     
   6.26725757637356        1.87092517122082        1.17948264212044     
   6.24843623652373       4.272890139798934E-002   3.32768123817915     
   3.92918080597177        1.78339227285916        2.93549314642555     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.420688354905     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.439315355710006        1.22415761487541      -0.429892814883224     
  0.849665478763329       7.882192549915328E-002  8.422127275922989E-002
 -4.614773960982128E-002 -0.537957175598842      -1.450839946039023E-002
   1.37627074165822       0.845864294260503       5.804027315865305E-002
  4.425609683715287E-002  0.543519126948738       0.962006493534063     
 -0.852931482943384       0.728510075507350       0.817780299230238     
 -0.413397897336788       0.122651799930185      -4.343812256488618E-002
 -0.673506086489776      -0.704938715901275      -4.025033452445231E-002
  -1.56862791339091       0.371837175818873       0.279189989768671     
   1.43554471423888       0.266032171549784        1.28345682462320     
  4.852059215417462E-003  0.783614601276724       0.126969182455879     
  0.114113822647834       -1.23865534466649       0.660312659146009     
  -2.62573219936459       -1.06701492195929       -2.59723470879535     
 -0.347668873960430       -1.76326730731369      -5.578537294157095E-002
 -0.647093531580110      -0.270640724460488      -0.885899672806724     
 -0.164274169950623        2.03709683276237      -0.421320741176374     
  0.592308208577827      -6.532335618850482E-002  0.580399441528136     
  0.324567815038487      -0.221061349966826      -0.897056732178977     
  0.852539043052830      -0.175892397209296      -0.389591250182306     
 -0.295370667903334      -0.457869437522789       -1.22008853869589     
  0.374026156993379       0.199636038640170      -0.280534273923093     
  0.723928465889629       2.699409373077018E-003 -1.536213139200050E-002
 -0.112327537965009      -0.135133109765636       0.628790965874305     
   1.01102907002490       0.284666722569060      -0.129071202134886     
 -0.429701274753683      -0.163211496012458       0.377981130586492     
 -0.288299047068381       0.876967505645748       -1.48515064648389     
 -7.343008099983887E-002  0.165399333452963       0.860618219921837     
  -1.51750044904792       0.113847811609873       0.949538878112128     
 -0.123296015251617       0.652241147777976       0.118168904030388     
  0.842099888240310      -0.636753104896960       0.580536906569136     
 -0.672478694069147       0.410488813090488      -0.155449312250763     
 -0.196346781358759       0.516180790731859      -0.228587544344542     
 -0.188113638549740      -0.763599511969406       0.158710256742293     
   1.15529959155131        1.03715937501582       0.174188267182813     
  0.483656935604841      -0.689824544206077       0.446461069715874     
  0.798070368930290       -1.07383503166253        1.41802501807377     
   1.30468698418212      -2.641053245070538E-002  0.386739882416586     
  -1.04190691074190      -0.469951012833714       -1.21171050158100     
 -0.307906764938919      -0.438567777687410       0.417215728357066     
 -0.113560096984643      -0.369745650754271      -0.845409025246133     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.1679879552002       -6.75878912400449       -22.4784105699053     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   25.2837260346008       -15.0239208893756       -10.6740767035973     
**************************************************
     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
--------------------------------------------------
  5.903829564777065E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03061008578089      -0.338188753196281      -1.115068814056117E-002
  3.452422827283422E-002   7.99582065077872       0.163987949168335     
 -2.784770180021456E-002 -3.043785013075229E-002   8.00786078560702     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.45768052067062        3.98625394301791        5.34887710817927     
   3.50672696924467        4.04608491130621        5.20185557414980     
 -6.793572190998153E-003  0.509381605988802        4.98445264748725     
   7.44571493202497        3.99109067430740        1.40797707926823     
   3.85753583087095       0.150072698142711        4.81439076367533     
   3.69322737121550        4.28751077482814        1.02894586799844     
   7.77970998800570      -0.145666117372807       0.807034732263906     
   3.87147654884928       0.280680089359752       0.905180985769359     
   1.70220823101068        6.25008041560859        7.19008094102720     
   5.57258327356971        6.12699109707687        7.11039646488142     
   1.70681493911267        2.17218180228425        7.14720809536522     
   5.74343607774160        2.11665134804062        7.09421883201321     
   1.89283455816066        6.37187436182997        3.33915466741044     
   5.83867598897529        6.22449488582959        3.19432042920139     
   1.74360146293197        2.50664832744036        3.00793065975996     
   5.77866800489836        1.91884512270106        3.15707607973975     
   1.83218407074197        6.93960747288008        5.10861036358725     
   1.53471459259543        4.33927340008945        6.77840271272676     
   7.64032469892936        6.15949863831463        7.08500829839321     
   5.41408065598706        5.83330969030999        5.20413151104986     
   5.71873183568751        4.02466151610444        7.56435000942346     
   3.59358709986139        6.05665271127491        7.31158670023960     
   2.11563307843786        1.89490361273208        4.94030007858306     
   1.65049415397385       0.198988098314227        7.37763843130518     
   7.82326411758025        1.96394860446680        6.65528716620007     
   5.47595584762260        2.40627338085574        5.30681726618600     
   5.50007473293647       0.130748344856603        6.64958871096216     
   3.71605008278435        2.16716777214144        7.24381145937580     
   1.65601059019203        5.92794372026605        1.24048997972423     
   2.03840493545975        4.35967582804523        3.44100856275821     
   7.85884998937467        5.64616420003839        3.41690914094332     
   5.78328684034894        6.42224219119001       0.991446258375714     
   5.43463865001274        4.42046292532481        2.80391624613298     
   3.66794519152985        6.63256733172402        2.99251032719121     
   1.53741455460755        3.08634627689577        1.04971686588367     
   1.15593246280458       0.796761984167458        2.35709504080069     
   7.44127240956249        2.53577305704959        3.54746160281878     
   6.25687146974972        1.86424687082275        1.16202531846571     
   6.30300702529219       7.391299793272765E-002   3.34962008842960     
   3.96219093689224        1.75821774895364        2.87071883693490     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.089788438418     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.503871338094608        1.55180424122368      -0.103789732071891     
  0.684834654561165       0.246296398758053       0.341912816477514     
 -0.205744044428187      -0.454282525185543       6.369371743325422E-002
   1.51758559884776       0.958985918520683      -9.660707920402231E-002
  0.251065305208462       0.313139107704079        1.03146991285852     
 -0.998101514598723       0.781084220588815       0.683247863392506     
 -0.579944120633698      -8.976585650863458E-002 -0.135176399730924     
 -0.622425868565161      -0.821472974126224      -0.250575502579051     
  -1.37275631612890      -0.277582899230057       0.535983539255187     
   1.19960997955085       0.115115619884092      -0.263302499475953     
  0.138392127677704        1.22579119531584      -0.143640613076321     
  1.621628519174867E-002 -0.915676603998205        1.03123794575403     
  -3.25951682084492       -1.24904939744202       -2.97484085114771     
 -8.966529268190091E-003 -0.909510012128202       9.597941225860929E-002
 -0.593603449597713      -0.590841088191577      -0.981655514025050     
  0.192196406489222        1.43044288707055      -0.211625591748086     
  0.504320398178642      -0.110247655041733       0.837748168498039     
  0.629890208393610       0.283917368571938       -1.12011543818583     
  0.718123495795135      -0.221449278090853      -0.646958445042606     
 -0.181329401982401      -0.318260537989317       0.125973288164627     
  0.218926159408611       0.105978596618703      -0.407665844947177     
  0.389687581728835      -7.869971196934916E-002 -8.238021811267665E-002
 -0.463305263082126       0.469600538530456      -0.496362573860582     
  0.666232098783385       0.279773524768632       0.186578028484246     
 -0.167465699175156      -0.823659965813893       0.484652242245049     
 -0.627720369370896       0.585165857739704       -1.69675080486044     
  6.443904044254013E-002  0.338561493735938       0.619493751072598     
  -1.06664758079327       0.392569883342371        1.15483856651684     
 -9.487357531895889E-002  0.721998477452913      -2.726095708127895E-002
  0.790018053473202       -1.50180685964737       0.597750761042681     
 -0.487653408724989       0.569262977903656      -0.181515048188265     
 -0.309504393971794       0.501984769082438        1.04160108103368     
 -0.468397008161391      -0.949378452570384      -0.141266598721785     
   1.95475318259551        1.09949407242803       5.725300735332525E-003
  0.429958075766763      -0.930666328426681        1.16322009606979     
   1.29816101499034      -0.204731550615906        1.88521354241245     
   1.92004899105916      -5.626788504051081E-002 -0.224675484220014     
 -0.881640650930708      -0.423011188045588       -1.20784476463138     
 -0.835455900829334      -0.836256299267443       9.257254696538383E-002
 -0.838340107577483      -0.225773997744520      -0.565064057118264     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.97258616137093       -12.2671390423925       -22.2137666128939     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   27.0396072819445       -13.3560824383919       -9.33017533031266     
**************************************************
     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
--------------------------------------------------
  5.903829564777065E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02588196174388      -0.336410122685470      -2.121285442237585E-002
  3.454223721737782E-002   7.99981731542638       0.163852570424778     
 -2.785929011136017E-002 -3.045051628471011E-002   8.01119311023357     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43223767025172        4.00143356142050        5.31853845983870     
   3.51712714224887        4.04474384271893        5.21979958953124     
  1.869546265984212E-003  0.515481482882830        4.99857552844689     
   7.44429992028614        3.99710797084050        1.39056546237489     
   3.86001866445261       0.166220965001614        4.81658502649783     
   3.69683071695439        4.29545902579533        1.02451644915651     
   7.77380312274570      -0.135765536720099       0.786211536519763     
   3.85006206161959       0.282572140943032       0.895816975067109     
   1.69568445074089        6.27697011863092        7.16623259653460     
   5.59250994978898        6.12594834805549        7.12790993686967     
   1.68804799528159        2.14806664117631        7.15927582164897     
   5.74750893650494        2.09695609045395        7.07910495570150     
   1.89051833980923        6.38207981227851        3.33447098969373     
   5.83242367232693        6.20234017451279        3.19618100614621     
   1.72960237948649        2.51622476969946        3.01925909879720     
   5.76489198566864        1.96116456770971        3.12071145967870     
   1.85020571922492        6.95726750039559        5.09952347387554     
   1.51012240213573        4.33992664446941        6.79908933675116     
   7.65027787544005        6.18874640072944        7.08520811744884     
   5.37239097087249        5.80220026691359        5.13297538229208     
   5.70049578223235        4.03996823060687        7.58482855723363     
   3.62280046286423        6.05618117804106        7.29761150991363     
   2.16422536970602        1.84181356432363        5.01927643856195     
   1.66929890618552       0.180676666976164        7.31999803590751     
   7.77851926607789        2.03801416902964        6.64009067939174     
   5.46610414237125        2.48570898984502        5.30480763402255     
   5.49821332798145       0.104781619838426        6.64725334838718     
   3.68082408284411        2.09245528539925        7.22686988302048     
   1.65664053711151        5.93871023826789        1.24618379341754     
   2.05545055823898        4.38366352545377        3.44661668683883     
   7.83803529474420        5.62104589949322        3.38161824272254     
   5.79396102254528        6.42438512927244       0.892398064849675     
   5.45635148755116        4.39513557499815        2.80034920674707     
   3.65561648188128        6.65839542491100        2.97772259306417     
   1.55768061286758        3.07268789576545        1.01377816825719     
   1.15050652633546       0.764466350726103        2.35647051258203     
   7.43179809504741        2.52523167722337        3.61694431090760     
   6.23936464965186        1.85111105616496        1.13053207689567     
   6.34192951337673       9.728024064747633E-002   3.37050642920146     
   3.97943575037986        1.72741445902720        2.79715809892849     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.542370952688     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.576815839509575        1.83867523678628       0.225354346529051     
  0.527056550156908       0.426665593213012       0.537826935700635     
 -0.261554176816248      -0.339625918081417       1.812779817396601E-002
   1.61819438813662       0.944339010074011      -0.278227216263398     
  0.430765239926419       4.582934166411017E-002  0.989307270889131     
  -1.11118417497234       0.773299975464581       0.546525532197294     
 -0.535118313681403      -0.152669863628606      -2.063502296858502E-002
 -0.586114453334684      -0.932539248227607      -0.422127535186275     
 -0.981687266114846      -0.880102804936781       0.636515230122455     
  0.779405489868940      -7.039621049217806E-002  -1.88020745179201     
  0.273431180660066        1.57951291480466      -0.366874950942633     
 -0.195360234023270      -0.533777819047879        1.02798856468240     
  -3.23125580586915       -1.22951670047344       -3.03891044968389     
  0.180033840273653      -0.235022599390298       0.229991826173352     
 -0.468953516240464      -0.788255711103400      -0.972184775263794     
  0.640430264948762       0.904083331107143       9.770679724292902E-002
  0.305982766559734      -0.286798001376399       0.815074660809485     
  0.787684123480430       0.693612928333941       -1.16439020030158     
  0.516476434057365      -0.254251973427038      -0.803374615129352     
  8.641787413234217E-003 -0.182937653513744        1.07065585382769     
  0.145078264270644       0.208607568702442      -0.429599872843178     
 -6.236457939155737E-004 -0.149734135644333      -6.872853435327773E-002
 -0.848808575208875       0.953676100947416       -1.13507784148578     
  0.272824523949607       0.289292323505954       0.579612833701412     
  8.719796134179882E-002  -1.36328669863218       0.629009343724763     
 -0.865248407215786       0.155846915661899       -1.50113176171334     
  0.207495535942657       0.252110590254816       0.368154530095750     
 -0.416565444027004       0.691721607801192        1.22651623114484     
 -0.100675786913152       0.710619059695719      -0.201559122805984     
  0.702249742751465       -1.89673262782968       0.495802251395379     
 -0.392079645783523       0.678763121069974      -0.216207021412832     
 -0.225550145238208       0.542330467888074        2.59378906874252     
 -0.599744233942176       -1.05070216010998      -0.453576377353816     
   2.18603903449954       0.984532427038490      -0.106845352322205     
  0.243518975250298      -0.967480415127517        1.48095384942823     
   1.40550683575351       0.163637403977896        1.93446347299984     
   2.00418896169015      -0.268460173602551      -0.950151606895496     
 -0.638804435264003      -0.324036332057000       -1.05911937266463     
  -1.24725234275621      -0.979699522453695      -0.203387824936111     
  -1.16530619834675       3.419872964924698E-002 -0.204341726804964     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.93130849937987       -12.5640769671382       -13.8933706112655     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   27.6219652820437       -10.3600108614432       -7.11179631631289     
**************************************************
     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
--------------------------------------------------
  5.903829564777065E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02095372744843      -0.329350265681470      -2.863940337927304E-002
  3.456759680861201E-002   8.00538480190552       0.163585235962205     
 -2.786185895426078E-002 -3.045332405882970E-002   8.01193180446204     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.40752458909269        4.02596176956518        5.29014389142572     
   3.52901830294894        4.04803382854749        5.23881823300024     
  9.431322237843948E-003  0.520952649252187        5.01025395561946     
   7.44546958137052        4.00915876114668        1.37369394090412     
   3.86244079073955       0.186236104529083        4.82141984774804     
   3.69952668260294        4.30769634115941        1.02265725709561     
   7.76646119839875      -0.118915755604456       0.767239824606651     
   3.82741321731024       0.285795110048224       0.886609270316235     
   1.68429704029937        6.30077375647719        7.14447279836314     
   5.61393722976723        6.13185813324085        7.13727971542431     
   1.67061810022437        2.13183889371283        7.16823090092806     
   5.75153068353097        2.07697447764224        7.06810014193126     
   1.87420788620479        6.39037683830201        3.31540572082495     
   5.82579224386079        6.18381620194052        3.19813700551276     
   1.71354392476243        2.52435048300679        3.02514624392305     
   5.75260599425047        2.01192996613607        3.08697060145848     
   1.86908334901781        6.97334903138924        5.09506101478405     
   1.49646593380039        4.35569750128605        6.79958421474361     
   7.66180696425514        6.22329566996348        7.06955405347501     
   5.32804845551486        5.77135011857688        5.08094492724434     
   5.68210820302081        4.06292213975036        7.59665105701128     
   3.65346054528008        6.05227331360740        7.28264589638847     
   2.19885943131373        1.80127185783007        5.08362408614225     
   1.69251515823608       0.165107072596173        7.26993044444255     
   7.74119670418419        2.09774521528952        6.63165045264878     
   5.44447959900494        2.57120155429922        5.28255248673037     
   5.49999818872661       8.845978772506957E-002   6.65043796419627     
   3.64060152919268        2.02823191296202        7.22818008755623     
   1.65280655656806        5.96359217504186        1.25088178273487     
   2.08598526541443        4.39212062148853        3.45335977720442     
   7.82118112444762        5.61050088222584        3.34703117200276     
   5.80387804533037        6.43531879273587       0.833823540197902     
   5.46429434553603        4.36185146307140        2.79049797121203     
   3.66396081470143        6.69915196909528        2.96216066146571     
   1.58553748486679        3.04161288836390       0.993489376737498     
   1.17175168644793       0.736464103241880        2.38831721524441     
   7.45458925821259        2.51648891907441        3.67822353564920     
   6.21571169020140        1.83782980119362        1.09094154602773     
   6.36321433889627       0.106739740389678        3.39418875909039     
   3.97518193461950        1.69782888394957        2.72381697308649     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.222983837783     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.653684502215579        1.98949881187775       0.515485411170178     
  0.277195102899594       0.601329057243109       0.616610145691767     
 -0.214906998247502      -0.230388151480063      -0.141196494739221     
   1.65630226043971       0.882833182004115      -0.450587224617071     
  0.502132292605396      -0.225521279110051       0.767714149276978     
  -1.20314058899685       0.688806759453193       0.481572135745542     
 -0.253030726291286      -0.116183495793301       0.382356785741368     
 -0.562514967811405       -1.08766571673358      -0.479668911694806     
 -0.499780397663316       -1.32946004168295       0.581834617636777     
  0.254019904112078      -0.257582332441275       -3.10331073917897     
  0.428608868708225        1.81526323625979      -0.538408703913600     
 -0.437597976874120      -8.330499530656539E-002  0.733520279611425     
  -2.57278154097475       -1.03624457997966       -2.80857360973102     
  0.174124212442311       0.218329615120407       0.214595057855569     
 -0.291005704583486      -0.921204660088443      -0.859751591904061     
  0.835650210257681       0.455589917093700       0.434429067510793     
  9.357595283490418E-002 -0.553303250822810       0.586436102882574     
  0.782450490572886       0.911791914807552       -1.05051141308903     
  0.151388160616790      -0.259862506413992      -0.798181641869561     
  0.268223052469046      -2.741419073753664E-002   1.58467914621819     
  0.175176500873761       0.465584468359168      -0.400984404971672     
 -0.206381991055960      -0.167119834413728      -2.080742037764780E-002
  -1.18503775933563        1.33153957178548       -1.45906510337386     
 -0.126552508644353       0.284421142910956       0.957854257497497     
  0.302273628412546       -1.68828423073095       0.766725991978646     
 -0.881677677937522      -0.412800715061630       -1.08712402536427     
  0.330582630621743      -0.101274916402173       0.166241257501144     
  0.254405612507939        1.02656261854194        1.14720815759026     
 -0.152700079992424       0.607365355555280      -0.348393228559933     
  0.556872043299455       -1.86729952500421       0.290549217578172     
 -0.341460366339826       0.688485164428065      -0.248980224506258     
  1.346683071348755E-002  0.624179508658413        3.86094393905706     
 -0.533919369737373      -0.997173770176041      -0.669285420842114     
   1.82316857280571       0.676557018839091      -7.554651960824316E-002
 -4.118710558139278E-002 -0.818045944255455        1.52417898730574     
   1.04624299098273       0.148662433341357        1.53727515367278     
   1.61125327525057      -0.563276054649392       -1.67897429235035     
 -0.346563572455496      -0.223379187159883      -0.770283707340088     
  -1.48919172004232      -0.917068939903077      -0.460039164687267     
 -0.855343837224069       0.454540368815766       0.309122272548213     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.2816869682703       -10.7415507724054       -5.58955446595175     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   25.6642831448354       -7.95145921610724       -5.78605324835334     
**************************************************
     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
--------------------------------------------------
  5.942445079541502E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87505277065303       5.993717503917240E-002  7.442787851254495E-002
  3.510811407340114E-002   7.89332048533236      -0.134704750553175     
 -2.877905912679719E-002 -3.145583412650329E-002   8.27568108450326     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36234901834374        4.49017359591513        5.08701053331478     
   3.38290996257379        4.75539233956688        5.09122609348095     
   7.29560511791990       0.513729254144423        5.11950715572364     
   7.41137111249345        4.70262420326817       0.681644489337387     
   3.37003221754857       0.661061933427625        5.25201842769169     
   3.38128454368397        4.55757428587433       0.972289247517413     
   7.45460454663468       0.879102661359830       0.869302853374944     
   3.59414431739269       0.596163500225699        1.08310846497189     
   1.42625948393304        6.61127382784429        7.12105866556895     
   5.28174919233873        6.59900100786248        7.12634722233131     
   1.37194633631403        2.71796017042010        6.99181490110282     
   5.43856369258825        2.63315053169674        7.14347505428230     
   1.55202280765676        6.59519811794149        2.92276419041254     
   5.54552119580544        6.48632879723078        2.76993797551399     
   1.39791927519799        2.43540816665248        2.85698677713864     
   5.47287219640523        2.55810178298074        3.12322822901089     
   1.61444353256854        6.80324573802000        5.12288242540230     
  0.944711109328166        4.55899713855518        6.79870427740789     
   7.22677635854966        6.77605755546482        6.51752125071182     
   4.90627220105855        6.21490806200059        5.41009364669482     
   5.71866657673289        4.58519771412210        7.39734435337625     
   3.53732106759665        6.24070206171122        7.49919504376514     
   1.04160936569005        2.08665806478596        4.83928230693875     
   1.95102340633704       0.700434902454212        7.41036613674568     
   7.41363807815048        2.48181285502533        7.47674409932596     
   5.51415020466156        2.90170876382095        4.98563042981418     
   5.03155792039374       0.632537506618906        6.72997393674069     
   3.30374051323316        3.05639160941154        6.69714609231528     
   1.11934491032553        6.39790801310951       0.825393919493018     
   1.69952136589944        4.71085168873062        3.17147211323766     
   7.27480866648451        6.11917201114408        3.46418069768332     
   5.64371168929859        7.07274352243987       0.830335524135562     
   4.75110927719782        4.58640418316405        2.88590581540313     
   3.44385393402632        7.03676016086110        2.78970225279444     
   1.75025438027961        2.90330315001059       0.888163569103100     
  0.818790794387495       0.519060650208446        2.76854168683835     
   7.31187840411899        2.77901958136280        2.91392691277594     
   5.36392400707044        2.25894953605231        1.24082077186593     
   5.95430060136391       0.361560147589013        3.28999727924904     
   3.26611414304943        1.97029866860132        3.11309037696813     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.264467441120     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.498031455134799       0.280126313248771      -0.998232975855086     
 -0.958448933871951       -1.34672711698088       -1.03539558778148     
  0.224587667207806       0.219110111108594       -1.15015305870411     
  0.429641675115022      -0.487396826589189        1.05802692489119     
  -1.27189325783101       0.401908082979031       -1.34717261488129     
 -2.904197606948742E-002 -0.288370465992098       0.431261126050947     
 -0.374172732223234      -0.861145626281632        1.46493752055529     
 -0.537642876134966       0.715373196498818      -2.514716744009691E-002
  1.224985820019072E-002  0.247182290156322      -0.907352013655778     
   2.01424902215095      -0.149981920365269      -0.238236138600237     
   2.06086500805563       -1.68103705274853       0.228881554757149     
  -1.45599521161120      -0.181078515545132      -0.526690359091149     
  -1.83259928273627      -7.844607453812191E-002  0.343334424920583     
 -0.959642172225184       0.181316989885777        1.66964343051654     
  0.131356995726293       0.531728177348404        1.50369869645547     
  -1.52964595342670      -2.638700608411413E-002 -0.461695441712319     
  0.914043243935966      -2.719159279141611E-002 -2.391713834949209E-003
  0.764115385050965       0.700084178072183       0.639273121692512     
 -0.413780661551566      -0.427562558203669        2.34365183919860     
  0.962518727611075       0.989401885439816       -1.54013129660476     
 -0.265950336541146        1.37691954480077       0.570796670265238     
  -1.55669645696314      -0.101001985991692       0.820200847277811     
   1.00050142134566        1.39961309092281        1.03970738332245     
 -0.840654170700165      -7.861605328505537E-002  0.117559807156185     
 -6.896065734005916E-002 -0.245709507425072      -0.269701903603887     
  0.173108373721901      -0.339474473060517       0.417132629077129     
  0.992441521378028      -0.455656450870619        1.71682756280603     
 -0.285208364262769      -0.424504679809524       0.678267530842236     
  0.211839400152445      -0.247042991782218      -0.744055146881541     
  0.745669871072865      -1.536282037344421E-002 -6.160920376195153E-002
  0.258928893273955      -0.213577140744144      -0.743422440550382     
  0.488096093933301      -0.852936758459394       -1.47566325967545     
  0.902211685287871       0.705110862281950      -0.700853147832968     
  0.214713282355092      -0.708167678277187      -0.191655695868899     
 -0.643103940572066      -2.326013770981970E-002  0.494902719651765     
   1.11865706927538       -1.29022196454148      -0.463318773039524     
   1.25577719982019        1.26452105013385       -1.07332032956084     
 -0.481637753375554       0.177624213346828       -1.58038386732967     
  -1.41821428936001       0.764103516823622      -0.102648571919932     
  0.588376855697227       0.557830708185589       0.105161972449617     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.0189139175208       0.379711764315659       -31.0576990214097     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.78673494547009        4.05502627214253        17.2612857456198     
**************************************************
     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
--------------------------------------------------
  5.942445079541502E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87958209943523       6.500982535739626E-002  6.564548391882877E-002
  3.502623642890287E-002   7.88249671072621      -0.124772359659305     
 -2.880610083663829E-002 -3.148539101839090E-002   8.28345717494543     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35862659347755        4.51105365725431        5.08823470171460     
   3.38540659812910        4.76092357838927        5.10354940410985     
   7.28380190292668       0.525369567668868        5.11788137442932     
   7.41864493428165        4.68236059972450       0.690064936017644     
   3.36926575110436       0.659145864334768        5.27539852570103     
   3.38715943367438        4.56000515733927       0.966914379827986     
   7.45534817434237       0.868297413136228       0.831732203974984     
   3.59944900966877       0.598271582728864        1.09700313245893     
   1.41527567456527        6.61966508321532        7.11155649938915     
   5.27441151224294        6.59740366626039        7.15301478608771     
   1.39526167724239        2.71987293039961        6.99418547180083     
   5.45540548905839        2.63366523818995        7.12950029213487     
   1.53934965084359        6.57345673215000        2.94631401209335     
   5.53405618685557        6.51467206590472        2.80246824157603     
   1.42229835024842        2.41743098537576        2.85263675795985     
   5.45544831182017        2.54540835045843        3.11506388647491     
   1.66087605946254        6.75469972687237        5.08207590059583     
  0.929463011225800        4.49354080123944        6.82828136829100     
   7.20915456759576        6.73226021600472        6.51784934252985     
   4.94051590063030        6.17437737985962        5.44750175178410     
   5.68970011175210        4.60194074568168        7.39501835202646     
   3.53083865267280        6.22570647050904        7.49425289645382     
   1.04512049148412        2.06934897541345        4.83772802923368     
   1.91906049652849       0.729306087787789        7.39780485556213     
   7.41551519575078        2.49669005610731        7.48735237732299     
   5.52663583809338        2.81566465410621        4.98664884983988     
   5.04038255284431       0.617670514574989        6.74487796356469     
   3.30601449613331        3.06807256414049        6.71449267052058     
   1.13578016489249        6.40782162586829       0.842442880358879     
   1.74879742177173        4.69479922092637        3.17547486422041     
   7.27429672017242        6.10944448149731        3.45807093702884     
   5.63413872347195        7.07467037632617       0.860118745470989     
   4.79540641631728        4.54013767447652        2.88767016617926     
   3.44388316352185        7.08041290211997        2.79053056181462     
   1.75731706531231        2.89793243802518       0.873315883905252     
  0.856254953652938       0.535457606908717        2.77717473385389     
   7.31478709889546        2.82843807781587        2.84441127600142     
   5.32720154888810        2.28296636035405        1.20379344222015     
   5.93219167173605       0.347227114738034        3.37132475430843     
   3.22863722111417        1.95261539859922        3.13168329778616     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.308505053261     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.607452004808049       3.467384642346549E-002 -0.894520041327007     
 -0.942919756601886       -1.41803594651197       -1.01256279334370     
  0.567615962204816       0.178405985189053      -0.670543105514232     
  0.313513213786308      -0.416005889802612        1.03348670703508     
  -1.26076589020555       0.435498242633390       -1.42858808519527     
  6.233994116582783E-002 -0.336199033181729       0.442460861623917     
 -0.136622934323885      -0.658599897703918        1.55825822259790     
 -0.833755484202928       0.783051574463809      -0.394762717502399     
  5.884623802946747E-002 -7.350897435560291E-002 -0.589442050594622     
   2.11021135222213      -0.470960912359960      -0.300991056897128     
   1.67549838664413       -2.25024202259292       0.442230377593667     
  -1.59294131819126      -9.283446696852889E-002 -0.384237036388909     
  -1.50285907383618       0.103303789625244       0.145535329463339     
  -1.05393344563262      -0.796979255061518        1.43699581786833     
 -0.692384426524831       0.676697329314430        1.48103287063421     
 -0.986221504491169       0.158912500986401      -0.574076406793376     
  0.573459422428057       7.132452463127925E-002  5.358200971989668E-002
  0.725133826326759        1.29672741711105       0.343485189940825     
  4.271108327342549E-002 -0.133007703961853        2.22428787761551     
  0.841124552316761        1.07036318382863       -1.89498167083228     
 -2.809654965275420E-002   1.13519447865950       0.848888148075527     
  -1.67557926873734       7.129343149056569E-002  0.843591178679030     
  0.912945608213271        1.51814400547373        1.03300194756224     
 -0.708619644310439       0.140302231254563       3.250863241718387E-002
  8.329103768997841E-002 -0.434637434447609      -0.226600006345708     
  0.270996373537105      -0.119315902331867       0.355724215284710     
  0.963710203058904      -0.397026399270451        1.70318297709892     
 -0.202900327464265      -0.438976786321812       0.532345304920761     
  3.290439803600410E-002 -0.375869583820141      -0.534559232307808     
  0.540749306261142      -0.204494267849802      -0.166874866163091     
  0.358534604055845      -9.813786244843198E-002 -0.741072419657504     
  0.570608521885534      -0.755126946683302       -1.53345806586471     
  0.567717493291422        1.00217455984446      -0.593754697629096     
  0.441743777463627       -1.18253134218153       2.522671413500925E-002
 -0.563897716696140      -1.257717203214996E-002  0.627451271327380     
  0.601051132027314       -1.08165792133534      -0.658391519821813     
   1.31671820976834       0.899683074301891      -0.957768189679938     
 -0.381390028655679      -9.307526544993167E-003  -1.14745958091106     
  -1.48054667125872        1.54922988022520      -0.503999641951238     
   1.04179984820694       0.630743741677233       6.640044696466139E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.1070854789699        4.24001297349602       -30.8483221070034     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.97533427386262        3.33887112604456        17.1168959908789     
**************************************************
     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
--------------------------------------------------
  5.942445079541502E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88476518261983       6.921879596228477E-002  5.822257197377560E-002
  3.494004039551622E-002   7.87010880613022      -0.115575683368484     
 -2.883109361231783E-002 -3.151270840227977E-002   8.29064407567179     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35453750184167        4.53075894959804        5.08919191407038     
   3.38721326166703        4.76152661148309        5.11429584018884     
   7.27380155666879       0.535096168133769        5.11582612252197     
   7.42635801002658        4.66130195812909       0.701195440800867     
   3.36699916608899       0.658442613194988        5.29561970245940     
   3.39329753830112        4.56032191636688       0.962264816725546     
   7.45602428461040       0.855177351213515       0.797433539979467     
   3.60245237103446       0.600959742003906        1.11037999011112     
   1.40656808768786        6.62734852019562        7.09892966421842     
   5.27918806072358        6.59390397617157        7.17744668193425     
   1.42560010232329        2.71059352931958        6.99615430531745     
   5.46649688764936        2.63088140809663        7.11445497582880     
   1.52217008857274        6.55248600223093        2.96934592899075     
   5.51861913582423        6.54032005787026        2.84046616744490     
   1.44391893858366        2.40342000451588        2.85490492512830     
   5.43356698265369        2.53165313086358        3.10336172664556     
   1.71298151540627        6.71083191209929        5.04736985581485     
  0.926992974442613        4.44333075256420        6.86140754483610     
   7.18986621700519        6.68613073870744        6.55141873796538     
   4.98533221163249        6.15175520083366        5.45636964883886     
   5.66201320702742        4.61952154420695        7.40527341333481     
   3.49524011942452        6.21322778044634        7.50582747115446     
   1.05477324109230        2.07407170550071        4.85186017960557     
   1.88046728841672       0.767848704564146        7.38224289989166     
   7.41379743495646        2.50139865070177        7.49553919708809     
   5.53987827876702        2.72807825691168        4.99346903626142     
   5.06516058188709       0.609760521931319        6.78619443368840     
   3.30513701105050        3.06818892709791        6.74104609430426     
   1.15002876245926        6.40946398110743       0.844322790875685     
   1.80609280121436        4.67210759801377        3.17737211750582     
   7.27683374950946        6.09646766607768        3.44068175435741     
   5.63359860072018        7.06576603581528       0.865077303616247     
   4.84769335193343        4.50847974450842        2.88382442693163     
   3.45348065072846        7.10668696281050        2.79551639727990     
   1.75663876477985        2.89277343205877       0.870606256775997     
  0.905359116604726       0.541285741613581        2.77201939498689     
   7.33593571524806        2.89348828833161        2.75857414340601     
   5.28172114335411        2.30803201890312        1.15099717963582     
   5.88875789009325       0.353972801679704        3.44794353352216     
   3.20696895279924        1.94214485854527        3.15309263991089     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.714436715709     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.619507923986127      -0.183417603052545      -0.711980907395498     
 -0.752038230738582       -1.32592364486412      -0.905910021516055     
  0.852802183393803       0.118077734827473      -0.144326995361480     
  0.244132255965771      -0.372054399880309        1.04697958035894     
 -0.965058374748979       0.430004655340868       -1.35820930163767     
  0.126538464746088      -0.363698037659075       0.416420319925229     
  6.765555163617692E-002 -0.463466672588902        1.51936186885075     
  -1.05977069118712       0.735986974196199      -0.740216700108214     
  0.133482107524709      -0.369346635489689      -0.227503730705029     
   1.62174047304881      -0.874239993469540      -0.366069769736839     
   1.01632386713156       -2.52374968649302       0.685561227126224     
  -1.61734125719573       7.713093820638932E-002 -0.143088279110842     
  -1.03312892635985       5.116516152999219E-002 -0.211658828283821     
  -1.16470252465736       -1.60405048028837        1.02992430420041     
  -1.35941824510217       0.902269400662034        1.30558760145538     
 -0.399296062064975       0.350928781882715      -0.688823952115799     
  0.187953911837156       0.178748953014332       0.191077291717261     
  0.597793551724515        1.77575372591397      -2.755811757622513E-002
  0.561753030455088       0.284425616438809        1.85022708886848     
  0.526249937816089        1.03947572809945       -1.85561553625854     
  5.374014026333616E-002  0.750059163715918       0.923125314632998     
  -1.11202237726474       0.315091138007226       0.532688637592350     
  0.721268100774770        1.43861487846389       0.929578714606408     
 -0.543579684642300       4.669474969877471E-002 -3.905213808565441E-002
  0.186636514045971      -0.549521766033430      -0.268135755590455     
  0.341331724505177       0.156919228564717       0.201821567193398     
  0.697306665264290      -0.332144731525149        1.38810675698238     
  8.232106515735770E-002 -0.405186999454288       0.305020683071074     
 -0.105406105568038      -0.402919718147079      -0.244692122603525     
  0.314959877426076      -0.277663968321087      -0.205698542735383     
  0.379687657156067       0.118591456648107      -0.654864042703885     
  0.584255996630266      -0.645107477327923       -1.24812793213647     
  0.260976639597706        1.14426537699248      -0.414803313704691     
  0.649599463242599       -1.49222014780487       0.189740720940470     
 -0.427391197599718      -4.402715302214718E-002  0.612097311344189     
  8.132838994617508E-002 -0.711567083390458      -0.653820370644723     
   1.12616766407898       0.383442648953600      -0.687943253251464     
 -0.244617078010661      -0.114578182590483      -0.603596546675077     
  -1.39261584840283        2.08893381201132      -0.802374213393424     
   1.40467446042883       0.665767586437066       9.995015018587250E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.3686213614851        5.47812321540332       -37.4731756664736     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.3489689403932        3.51651661383537        15.8143559577094     
**************************************************
     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
--------------------------------------------------
  5.942445079541502E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90360913623352       0.100694151701012       3.707630268954581E-002
  3.469383729154725E-002   7.83427053074175      -8.988343494629129E-002
 -2.890875037415271E-002 -3.159758811320285E-002   8.31297498622094     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.32206443327129        4.62505369041443        5.07286859644114     
   3.38516579963497        4.75921911204737        5.12730172392448     
   7.25610922235638       0.577728718042852        5.11540930057917     
   7.45566237626225        4.59609784788495       0.766622299239177     
   3.35604768778814       0.679136606875056        5.35175599306518     
   3.41466516242153        4.57620944636550       0.946006233496618     
   7.46586670067460       0.814014404682913       0.694614931757951     
   3.58870034588353       0.630275435261667        1.14518724742805     
   1.38623674287412        6.63529343206343        7.04335918878234     
   5.34080001054238        6.55129720376214        7.26377905192074     
   1.54972744296786        2.62719437699130        7.01928980263966     
   5.44641337903061        2.66297360066832        7.06760878866314     
   1.42716305569134        6.47259613884779        3.03819010528122     
   5.41955339814916        6.58895489379317        3.00179808757166     
   1.49001940226088        2.41399293049111        2.92428580717068     
   5.35048118411452        2.51647302873510        3.04654968096389     
   1.88854006240585        6.60622320344661        5.01052643597780     
   1.03033396030230        4.48290441370060        6.92707224442871     
   7.22762555845691        6.61934585655456        6.82779784324138     
   5.19223768628103        6.22168428111722        5.31134295637187     
   5.55851137234017        4.64810457509408        7.55588139872563     
   3.31480959041313        6.23679607390028        7.56234896232891     
   1.12973194462233        2.24557148868628        4.98861813502229     
   1.68208656285100       0.855903879003146        7.33471674358876     
   7.41321696630370        2.49600370294037        7.47675308610676     
   5.65069008747820        2.45909437633963        5.04187123478290     
   5.21460269609076       0.686891874758410        7.06925433679279     
   3.38202048904306        3.03198723611051        6.84881590026384     
   1.17284807469077        6.39742579777378       0.802128820674131     
   2.03238210531462        4.56455363065828        3.15406295798993     
   7.34080316938752        6.12779587172565        3.34757314412206     
   5.70615140942877        6.96412212388147       0.769087777207141     
   5.07215883868737        4.58969809040572        2.81608113892647     
   3.57623677230448        6.99968296193608        2.86157958728722     
   1.76283753825521        2.87706013245919       0.952810688587416     
   1.04224846805079       0.483043715080494        2.71874662486111     
   7.56673276027981        3.13956570134821        2.37682803722642     
   5.06004829052723        2.39368191181866       0.947168374397396     
   5.57107078840566       0.598584323905210        3.60935279210353     
   3.29492841728959        2.00230542702259        3.23505560323029     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.155631454625     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.041140624014709E-002 -0.675730782303857       0.301182227163604     
  0.115701808064699      -0.732134042364106      -0.489866916349049     
  0.257985959202543       0.336766178832225       0.243528454447993     
  0.353150478225574        1.02112797986418      -0.217400564098893     
  0.789356671260355       0.380262486857251       -1.27976303032457     
  0.110005226352900      -0.409844968187966       0.365923139895798     
  0.274630693663786      -0.296712593163982        1.05445729724450     
  -1.16233926103193       7.829515537044573E-002 -0.797722372045432     
  0.260359735854014       -1.49856526065182        1.24833144363322     
  5.647682341518397E-002 -0.498026726840991      -0.968749167682900     
  -2.00719995585994        1.68828279504384       0.832792087310862     
 -0.745813558309624       0.229434359231712        1.00206952591212     
  0.766551392099838      -0.325346795503405       -1.60622413819416     
  0.161647477562034       -1.24369819313382       0.241278115913217     
 -0.861940616169410        1.34600630555004      -0.133260944472014     
  0.215968414300316        1.00572284185440      -0.446968538505170     
 -0.856691625543676       0.709570326211622       0.608953960422552     
  0.434477992190388      -0.173179295237242      -0.862488894160972     
   1.23361869236296        1.09985442721906      -0.241877969284277     
 -0.375153795286799       0.219710521220010      -1.250764877489009E-003
 -0.200990576317213       0.167966973171400      -0.301284774970818     
   1.11476148877521       0.835894705522580      -0.758800670356439     
 -4.761372837842594E-002  0.179697765782652       0.118381441014692     
  0.454337354394798       -1.97758374816976       9.863013464669511E-002
 -1.449491855102825E-002 -9.915879481987365E-002 -0.547723617899614     
  0.368562533201594        2.13651404388132       0.353389184509063     
 -0.522569113445917       -1.22472820754240      -0.453286003405655     
  0.588890400149439      -0.472946209127442      -0.542368520730921     
 -0.161210067081719      -0.100970953170664       0.380771091246917     
 -0.569536144262664       0.365553873204820       0.178171778429456     
 -0.202066755352494       0.666855097555332       0.269013159944756     
 -0.101724090244301      -8.181795875613261E-003  0.979244375005153     
 -0.164193432819018       0.224546934135426       0.283064720453946     
 -0.356117883174483      -0.853618620102010      -0.213432934489218     
  0.626629835400106      -0.461060275423940      -0.708810180146617     
 -0.631614420791448       0.612171729583288       0.219287770079722     
 -0.361376791691045       -1.99497547670191        2.07865932033854     
  0.479463313411893       3.777606245037363E-002  0.764325068729272     
  0.466852854657065      -0.645204911378010       -1.37739478007621     
  0.247783791132487       0.361450536520603       0.314236514476453     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.5083922334762       -7.56334406827379       -63.4373224198806     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.49849696963748        4.50439878363346        1.17502143879643     
**************************************************
     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
--------------------------------------------------
  5.942445079541502E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90968876690057       0.110004713949565       3.051693062008522E-002
  3.464433409793480E-002   7.82733019241964      -8.438085296501331E-002
 -2.892478440778339E-002 -3.161511349164203E-002   8.31758571891525     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.31228977609460        4.64967464427023        5.06375267990110     
   3.38459969626848        4.75626739319169        5.12436543864377     
   7.25712040008509       0.591447058895128        5.11341963997413     
   7.46408992576488        4.58203222028455       0.784593290569846     
   3.35519283950674       0.688438940638891        5.35823467832652     
   3.42011868040661        4.58180930120434       0.941765885339463     
   7.47162522223903       0.803446105535170       0.672254183703140     
   3.58275877010013       0.640541787741480        1.14957913678187     
   1.38314918173865        6.62329779877343        7.03683088850477     
   5.35660037064572        6.53070267187275        7.27616794095759     
   1.56667711265570        2.61420607283076        7.03127453029433     
   5.42778985636009        2.67835567738020        7.05923718731313     
   1.41227188466581        6.45045762026630        3.03844943117997     
   5.38911145817294        6.58971010723601        3.04482839292163     
   1.49208912285968        2.43270210222061        2.94293756581771     
   5.33236950594695        2.52003442780959        3.02864570029695     
   1.91171332947186        6.61022287075963        5.02827460571019     
   1.07758607553026        4.51804847110457        6.91059684530522     
   7.28336853925824        6.64154391457128        6.89831144308731     
   5.24279497461864        6.24942504565906        5.26066685737115     
   5.53201366568162        4.63635297003060        7.59898277400448     
   3.29979190294956        6.26762541398210        7.56345796379809     
   1.14240819519505        2.30168987833057        5.03014170622994     
   1.63959621226563       0.808601686002015        7.32631340171261     
   7.41896486577789        2.49384262938914        7.45176143963111     
   5.70293592812668        2.44319253583023        5.05016587265231     
   5.24162505545897       0.708589661244230        7.13823103352438     
   3.42266752058906        3.01020768161919        6.86654891151908     
   1.17094460099898        6.39378409206624       0.783201138790086     
   2.08359648028001        4.54240930253568        3.14656758783410     
   7.35875620032912        6.16821810753874        3.32631734077591     
   5.72903532495801        6.93145970007752       0.756371110393429     
   5.12602460576796        4.63596587634703        2.79379929699418     
   3.61607280771317        6.93738349634292        2.87014957780915     
   1.78433809539131        2.86138034138653       0.980952572719334     
   1.05211789190876       0.470781176161007        2.70717226555262     
   7.63759257939185        3.14361888294748        2.32762766831373     
   5.01257331230964        2.40982979309887       0.919241849376216     
   5.49571137599214       0.669109019624570        3.60604430696483     
   3.33507310991179        2.03592398379175        3.25758464050683     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.613802115869     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.120103989729882      -0.709646371634934       0.356801918440816     
  0.110794648800311      -0.620201196244456      -0.413000562702294     
  0.103377143631440       0.421164434870442       0.123981316803769     
  0.250695140275666        1.56472159703822      -0.745659098682349     
  0.911460988473340       0.351420111794656       -1.21020180507954     
  0.153425794071913      -0.343127746759898       0.362605129084247     
  0.225541083827443      -0.419029785601031       0.984678729270661     
  -1.09512327874341      -8.800918486084992E-002 -0.724887375142130     
  0.451057539235680       -1.69109252710697        1.56145767019640     
  4.624490069762104E-002  4.730244569184322E-002 -0.841529207327376     
  -2.11044815912261        1.72138761800026       0.829680435834604     
 -0.266746747621710       4.903093052473394E-002   1.25532123059356     
  0.993819515238125      -0.139524041829143       -1.58473914668653     
   1.23423660747027      -0.935320430452100       4.876650408286651E-002
 -0.265329060130772        1.06761122581326      -0.215222487696371     
  0.285368148237173        1.35289872795068      -0.331129522980727     
 -0.867737812788596       0.644341933104903       0.366636163380194     
  0.363082120836285      -0.679840436708975      -0.785451156040202     
  0.831251874249375       0.974618656430812      -0.735189997758940     
 -0.385596034789376       1.275572135803620E-002  0.457962910322409     
 -8.030444573632109E-002  0.135760770251403      -0.643268578002806     
   1.14040901370674       0.700767089285539      -0.860320500623478     
 -6.464371298985845E-002 -8.538500850341618E-002 -0.272277817351947     
  0.542969047901794       -1.19309722330530       2.655150041278234E-002
 -0.199132050415433       0.150660214393102      -0.446052894075458     
  0.298044886791176        2.48879028254962       0.441834662863108     
 -0.593139951560593       -1.27556370464991      -0.828487731283052     
  0.304619598894217      -0.469152430095722      -0.713585499079487     
 -9.465680644124891E-002 -0.161146617392701       0.497346379010935     
 -0.802153185090907       0.480420513110952       0.282582625836751     
 -0.344366861452167       0.440676908857560       0.554864712576755     
 -0.258478909665328       8.005383659365116E-002   1.23164826001924     
 -0.178517748637069      -0.345749831061324       0.343671554961279     
  -1.41123154865261      -0.397562746965818      -0.382263924997084     
  0.825995666343830      -0.503816442627482       -1.07393859374359     
 -0.477089985871197       0.803701310235423       0.398929915160611     
 -0.843661091470312       -2.17569530354901        2.63018909649192     
  0.649009688601257       0.164339030607596       0.982997264391551     
  0.971681844081925       -1.69362678398929       -1.26107122665845     
 -0.486154306827595       0.280660552156225       0.343501417638786     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.10009652132125       -9.76898260197711       -61.7875606378841     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.99526566325481        4.53834810870803       -1.17109776239107     
**************************************************
     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
--------------------------------------------------
  6.161203612058994E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91561719418840       0.119806226646726       2.582526076122998E-002
  3.459599397758101E-002   7.82213282722117      -7.700404996192418E-002
 -2.893453361515049E-002 -3.162576948454539E-002   8.32038919246320     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.30215713969844        4.67430353084229        5.05703451395472     
   3.38386574384160        4.75314137402909        5.12129359628845     
   7.25794005494696       0.606290793307695        5.11152098492746     
   7.47318015018095        4.57139934350333       0.804589876034817     
   3.35667534076075       0.698521873496758        5.36204507221088     
   3.42545179698645        4.58825154027027       0.939502077722866     
   7.47722055322635       0.793365810054746       0.651321335559066     
   3.57379197478949       0.651094835283416        1.15353642003116     
   1.38273150155278        6.60555929141179        7.03566727784525     
   5.37096743347684        6.51256957612008        7.28516376497405     
   1.57334164027507        2.61047487475279        7.04752704947474     
   5.40721069482474        2.69257558611761        7.05515432549420     
   1.40103829182015        6.42854498820445        3.03314065578154     
   5.36587130988719        6.59075171065145        3.08957810000215     
   1.49369120570458        2.45529051025287        2.96114621176445     
   5.31393298698719        2.53184338468841        3.01063185458174     
   1.91986182193116        6.62549499378396        5.05579029059118     
   1.13061635289488        4.55205097630156        6.88312381142525     
   7.34722144482377        6.67910986722919        6.95196382168187     
   5.28794437156060        6.27840965359578        5.21721927017241     
   5.50836024816457        4.61790198091600        7.63590737298504     
   3.29797387602460        6.30964873390282        7.56006849176713     
   1.14808194357014        2.35230002325109        5.06299455399251     
   1.60189580686281       0.732384579337626        7.31585242191946     
   7.41764596886923        2.49754717876348        7.42110310338807     
   5.76366116744556        2.45657528271656        5.06362519068927     
   5.25699787486563       0.718905094452170        7.19549417097675     
   3.47252399265966        2.98127872435847        6.87267314073080     
   1.16997268240458        6.38976399191077       0.770474596154669     
   2.12859775906753        4.53078080183281        3.14280387048501     
   7.37880667838323        6.21941195807800        3.31022982910148     
   5.75077230418461        6.90204150739403       0.763135385713480     
   5.17720891056644        4.67537876921411        2.77412901262105     
   3.63462791544899        6.87263380679748        2.87117172466551     
   1.82073587502084        2.83430804408692       0.999333587143426     
   1.05724656043342       0.469506889868229        2.69259562747903     
   7.69606135241209        3.11493167565494        2.32167109128748     
   4.97616367511068        2.42624500179453       0.906896919809261     
   5.43703024583431       0.718591925325780        3.58646429093066     
   3.36101464376379        2.07837366275140        3.28916917209825     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.239006077893     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.254421773802583      -0.795284553360438       0.318659269944948     
  4.305980680168917E-002 -0.509563036809409      -0.339897085247406     
  9.108962787453956E-002  0.526760170624678       2.879512301966884E-002
  4.080934625760137E-002   1.70323935809426      -0.853598307518256     
  0.907909048363789       0.320291903226040       -1.09952787725436     
  0.268236499128585      -0.221434064831577       0.343442416338430     
  0.148372482012651      -0.524586686490533       0.975997525560673     
 -0.997341922880420      -0.240937309746445      -0.656088717445501     
  0.767125989551630       -1.85047462367293        1.85580625445684     
  2.579469019174651E-002  0.557724718879481      -0.572565346497919     
  -1.90539319640404        1.18088014945050       0.768515732001060     
  0.320308901427022      -0.226440046178881        1.49037721947765     
   1.20816743296791       0.206319422667079       -1.44507529862695     
   2.19958185456677      -0.642806022087983      -0.312849421437446     
  0.289693879707559       0.657473541341038      -0.168814987329769     
  0.483387474338644        1.57945979030802      -0.185785107839558     
 -0.801664244112851       0.480958181996036       0.114149404070812     
  0.267325606377088      -0.560404437820335      -0.590658116394308     
  0.490943449895225       0.788575246998653       -1.11619590920682     
 -0.407813615086658      -0.171048286270361       0.874701864063549     
  0.153425332771489      -5.014384692983668E-003 -0.843691643908614     
  0.836784482562687       0.443061397856167      -0.879398445876134     
 -2.864923194305780E-002 -0.260249993796216      -0.647962337081126     
  0.521953596681744      -0.309279314873780      -5.064107235016015E-002
 -0.320468638186249       0.376073865199149      -0.222207687663481     
  0.143413046168751        2.54635467167294       0.292837786916816     
 -0.576355706866755      -0.956843184620485       -1.12706866267822     
 -0.209020135942613      -0.416353149426854      -0.846009906460176     
 -4.442400534794453E-002 -0.329765059355539       0.498892283390489     
  -1.03806106148779       0.400026858089157       0.299595552292892     
 -0.514167641606272       0.135970057542620       0.780567724805676     
 -0.341922640491320       9.377392281894482E-002   1.21014056105552     
 -0.153866752598833      -0.884917820462086       0.367746650103168     
  -2.33701607954795      -9.728386158249018E-003 -0.493671442397152     
  0.806263702681182      -0.439747683051872       -1.24911001062863     
 -0.266964052923344       0.949976785254519       0.499550798178360     
  -1.35783071204592       -1.74751984616723        2.46945471679747     
  0.765248165191798       0.252174020321512        1.15361008213531     
   1.24873144105827       -2.26375750699271       -1.00664655702592     
  -1.00087006700483       0.186453188827935       0.371955031997853     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.02895625998523       -14.9735176419855       -62.4283663318342     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.80934554943091        3.73168485663119       -2.85923685132251     
**************************************************
     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
--------------------------------------------------
  6.161203612058994E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92125128875131       0.128317595535060       2.059979524918757E-002
  3.453889550461633E-002   7.81672458334491      -6.736398095049853E-002
 -2.893929153802230E-002 -3.163096994756183E-002   8.32175737660469     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.29227533127661        4.69652666410791        5.05099370217949     
   3.38348584252219        4.74672533454000        5.11857947551800     
   7.25843502598260       0.619712327950944        5.10782102126385     
   7.48306502512585        4.56293999257944       0.823438336668545     
   3.36079121256758       0.709862150386177        5.36370105045931     
   3.43149518673473        4.59240450014891       0.939732047785411     
   7.48158886189794       0.780719047329379       0.631228628738135     
   3.56286735808115       0.660486411262085        1.15615987962090     
   1.38855479629046        6.57924219455886        7.04083611265641     
   5.38278924264001        6.49512611873264        7.29331093199535     
   1.57012526311510        2.61285084909710        7.06681120907963     
   5.39042310727248        2.70074132178861        7.05345900997869     
   1.39702818815465        6.40593778516574        3.02208216284949     
   5.35278419139014        6.58928592342336        3.13281596378568     
   1.49529939366042        2.48166002714030        2.97855290573567     
   5.29846941629514        2.55280376866906        2.98978548194243     
   1.91655206838020        6.64859254346096        5.09307861008341     
   1.18703237327843        4.57932935049397        6.84519806231274     
   7.41713135668681        6.72828030299214        6.99031696512347     
   5.32629214955896        6.30451138664087        5.18833622997091     
   5.49423208877164        4.59706537666438        7.66143461256558     
   3.31091322683790        6.35289235723727        7.55166953462652     
   1.14991698814542        2.39316133945699        5.08720214954428     
   1.56976571852691       0.643716646151755        7.30493922442363     
   7.40962153513862        2.50829927615827        7.38539457916892     
   5.82446751599322        2.50332470520608        5.08202716822431     
   5.25991267628414       0.718597114621800        7.23363998288101     
   3.52279884824720        2.95040455015343        6.86492410046933     
   1.16491581065435        6.37685352067735       0.769468005525943     
   2.15573265593383        4.52624784477605        3.14864159768608     
   7.39921808455779        6.27329002054387        3.30679541972960     
   5.77147283976343        6.87787467264739       0.791765721709741     
   5.22266168990465        4.69779380820143        2.76361384409980     
   3.62087328733352        6.81011408594294        2.86255952985692     
   1.86841145760804        2.80140347045604        1.00427924907994     
   1.05770664869065       0.480796836770227        2.68420018823680     
   7.73468509617421        3.06167218080459        2.35398811539743     
   4.94692454889812        2.44345749777849       0.909164640647696     
   5.40193043936211       0.733310892048326        3.55492738020392     
   3.36724405669668        2.12727389861440        3.32571605295516     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.343565824383     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.409470592718557       -1.04394043575848       0.343654888260265     
 -5.050636453397759E-002 -0.505644856581007      -0.214434664045211     
  0.201754740082092       0.715354079539341      -3.064194551653940E-002
 -0.210367558282207        1.40301048373067      -0.667976067655722     
  0.806182868195594       0.349207873207989      -0.948162351769763     
  0.433111725130595      -0.112250905362164       0.289857582594631     
  7.111372992744733E-002 -0.490760643680864       0.973782360761093     
 -0.892232628487587      -0.342958328975017      -0.596916110046026     
   1.25390303713968       -1.85905239119669        1.98019252593266     
  6.308146015512814E-002  0.927460899017056      -0.241307449811216     
  -1.40847423379228       0.575262802812198       0.602232825534567     
  0.994514311756090      -0.463914019409481        1.63405246696438     
   1.27863488389985       0.674162831508050       -1.19132765097257     
   2.36846904174056      -0.345126442468755      -0.855728850096108     
  0.833041456777937       0.157536415152042       1.601048868934562E-002
  0.701855669059878        1.48258791564911       2.427769785959485E-002
 -0.773150460139699       0.283667898625130       0.199472690936384     
  9.834213151527124E-002  0.517111126379014      -0.387467320522380     
 -3.045695870162318E-002  0.536652633881082       -1.35293294204212     
 -0.430275141239587      -0.322740950283504        1.19306035083186     
  0.389068949591399      -6.797445821646603E-002 -0.852549892434239     
  0.386004634478830       0.103907396834806      -0.771075030263261     
  3.423504800220369E-002 -0.363141431891914      -0.862233495618376     
  0.366074778776413      -0.261157875353787      -2.278193368806787E-002
 -0.545639802722879       0.431528381289368       0.175551019426132     
 -8.679970935203202E-002   2.24923148019425      -8.106557402629758E-002
 -0.504785993699414      -0.586680395092147       -1.28089231843724     
 -0.664846772209623      -0.284536442984619      -0.970341680096657     
  5.760315643841017E-002 -0.474262383450762       7.571011448844435E-002
  -1.25597439846721       0.210460485098216       0.202280696639204     
 -0.510735874798306      -0.116048919868710       0.824109617190392     
 -0.357606402160815       3.961139948026839E-002  0.950770590330908     
 -8.785491420852280E-002  -1.13386345321675       0.384533405939675     
  -2.53583462179686       0.165235085046220      -0.471384693697504     
  0.547821042057595      -0.278197421927863       -1.26219128967120     
 -4.778660201062772E-002  0.904221059219789       0.511768266456229     
  -1.89281346605522      -0.860135996877026        1.71050317625975     
  0.845735538302580       0.303640466942418        1.20270898659513     
   1.26323316137341       -2.15355860179184      -0.659837220847813     
  -1.12788015096355       5.057002927958283E-002  0.421738727146000     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.00899632003477       -17.7318254148679       -68.8949623098296     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.44670491155664        1.19411871069124       -2.64572139504281     
**************************************************
     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
--------------------------------------------------
  6.161203612058994E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17679827019374       5.497942644380452E-003 -9.415236858849388E-002
  3.420833486026887E-002   7.86139570082321       8.479791355675886E-002
 -2.785253893692842E-002 -3.044313717539412E-002   8.00925174843721     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.481572499199521        3.94785882589634        5.19241708655341     
   4.51863353175036        4.18436362247598        4.88418816929160     
  0.218850479596243       8.095131217730889E-002   4.97296168140159     
  0.481992931384445        4.18575324856553        1.20959577514846     
   4.33573480495424       0.190137843402914        5.10704912500921     
   4.43277969884107        4.58654905336619        1.07551059837012     
  0.308667169127046       3.726724436882548E-002  0.990706655633839     
   4.28627614449589       0.145413405668766        1.09093552313043     
   2.26474442791234        6.00605894479403        7.03109775153776     
   6.35965008749936        6.00301147992686        7.17104144294815     
   2.18744883893916        2.22709313574314        7.27316963562510     
   6.23083020617555        2.23141648810161        7.12872074550796     
   2.26234677664049        6.05948514249076        3.19559850829077     
   6.40059660410051        6.06278912855875        3.03245450326894     
   2.30728180215782        2.15503506031923        3.13770944587675     
   6.21787050110943        2.14322990477164        2.99276722394567     
   1.94487294817209        6.37350066038751        5.17242831809984     
   2.75856782830194        4.11287576806479        6.69265215097979     
  0.267706310368955        5.76465718452860        7.53599389302470     
   6.40494286351364        5.84777035964753        5.02243944099513     
   5.89169074730924        4.09872246407593        7.14203475780674     
   4.29359701098634        6.24942635889548        7.16952678075014     
   1.84839746267678        1.49919384677587        5.19906426115582     
   1.98737580184672       0.277176526843248        7.71160166241923     
  0.338681403170105        2.63468474657564        7.38847605255152     
   6.56911599604534        2.27926893325645        5.00173736787768     
   6.82682154700958       4.917794766430224E-002   6.86373830344846     
   4.22499619060313        1.91146340128741        7.04044867036341     
   2.45616557903732        6.13225328043311        1.41911562982315     
   2.36976934336757        4.04465639036878        3.85961038956878     
  0.382684042201262        6.03752666289639        2.97147214373226     
   6.32743900943863        6.38903438025393        1.13016843930283     
   6.01907094060482        4.27149096924879        2.68778948145223     
   4.24494130173031        6.27627001116344        3.49804203509891     
   2.80326052623116        2.73593016618323        1.23580157544860     
   2.08155568571329       0.304319594729491        2.44522247717435     
  0.422425946644630        2.39421384581166        2.98818853267536     
   6.32712439136403        1.80611673861768        1.03944122249276     
   6.29890623793752       0.205095987091454        3.09160245031027     
   4.27415492866469        2.03124940227094        3.42614371689749     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.029486145846     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.608232837623505      -0.235645693284134       0.243424966390310     
  0.346007535368776      -0.453871779320005        1.41855178918620     
  -2.04014847195785       7.859378961190731E-003 -0.117901027919612     
 -0.246945614584170      -0.607102079289090       0.609712553137835     
  0.318863700391284       0.372460194283754       8.167164815432913E-002
  -1.06775016086185       -1.91002727512423       -1.26336720402127     
  -2.14165189595305       0.462075957235352       0.781588738682024     
 -0.562276344340304        1.74370012834737      -7.213567772168229E-002
  0.319556010625911       0.590274236022783        1.68069114721594     
  0.868098686025012       0.775738082604234       -1.45618393973332     
   2.60750018129723      -0.563051633090378      -0.635485049795805     
  0.909394668627235       -1.54439061379586      -0.367855700775830     
  0.452867672514252        1.14417749984260        2.22213487959696     
  0.403221555395477        1.93543340364802        1.16717441951767     
  2.316580269741604E-002 -0.304880644389139      -0.257279486486005     
   1.61158663705113      -0.160558913884066      -0.252769139174951     
  0.336240694283761       0.105660351944120      -0.978427854446489     
  -1.28853231616108      -0.585460885667134       0.377291553120751     
  0.184927427276647      -0.379949200545815      -0.716043036975071     
  0.596409551836881      -0.195037654664747       0.118748535291019     
  0.281773185734027        1.19297613369219       0.679068403387063     
  0.147594942838329        1.10501328064021      -0.116122502025667     
   1.47807349783659        1.53006976069155      -0.603310444052581     
   1.32210054156796       0.205724223441764       -1.63906843621245     
 -0.239683480557321       0.168219240274969      -7.717771798499043E-002
 -0.186730836669972       0.544207122663594       0.198948228909819     
 -0.736102909926456       0.257054956669982      -0.554597577580584     
 -0.312586113967416       -1.33148891554477      -0.495303171609960     
  0.874271396579810       -2.38119324173968       -2.76299847787844     
  0.139840117287926      -0.694475490901523       -1.12860407485989     
  -1.12223246248518      -0.541738817314772       0.168208792938037     
 -0.818214605702687      -0.544252902644774      -0.110347329039256     
  0.606652222582107       -1.77555536708295       0.524753697756936     
 -0.747255813363254      -0.220504479279526      -0.634183804260699     
  -1.15905157153002       0.339675325858858       0.532943770411402     
   1.34548271848843        1.85030960817243        2.11290352317851     
 -0.528130535640906       0.397384335879977      -0.108843913896593     
 -0.517717896500895       0.639809311254250       5.463517805425323E-002
  0.327381282309744      -0.659256789256851       0.946052999964100     
  -1.17279216834086      -0.280201774475027       0.428748348136013     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.6439905651650       -14.1403225173040       -8.10378293069023     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.82463726792055       -8.34291301376883        12.1140816166746     
**************************************************
     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
--------------------------------------------------
  6.161203612058994E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18877935851412       1.359546319632491E-002 -9.866876381146727E-002
  3.416517183280113E-002   7.85587608544849       9.027017111653027E-002
 -2.787249600735940E-002 -3.046495047702380E-002   8.01499058616409     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.487052095642276        3.95015440676615        5.20107119927495     
   4.52454948595922        4.19896877700488        4.89952808960892     
  0.227440343182353       8.120917870984998E-002   4.97782059028907     
  0.482184073643629        4.18746900136727        1.21015937278320     
   4.37160883502498       0.214719882859832        5.10407810684625     
   4.43014323891612        4.58171711500564        1.06719749094844     
  0.311831090340333       2.503555187677506E-002  0.983521837280648     
   4.29834965921178       0.138698748496035        1.10214635307825     
   2.24249892555163        6.01123432953453        7.03454953495745     
   6.41658212709345        6.01593300818153        7.16912029100228     
   2.19312694475885        2.23523729717543        7.28544030231839     
   6.24031409913752        2.23841744438389        7.12592399674876     
   2.27887951621638        6.03052479477258        3.17905829064001     
   6.42594253377242        6.08906120898937        3.04669055008550     
   2.29352772044483        2.13582946627937        3.09965652913494     
   6.23214978963413        2.13621995058818        2.99176445506779     
   1.96930447733938        6.39452186683762        5.23828232956466     
   2.74291100309975        4.04298628203295        6.72095657524968     
  0.230674215042691        5.71712987323972        7.53253222851544     
   6.41718688750902        5.80229224640321        5.02316171892617     
   5.96427841380141        4.14193985711455        7.18332424785800     
   4.31485643081193        6.24809980579131        7.16403402226151     
   1.88759651917916        1.48024514649635        5.20030975308211     
   2.02128535001582       0.227837425384814        7.74337787992057     
  0.353605743366277        2.62508655383863        7.39662118619281     
   6.54610233360656        2.34928816212910        4.99031873536657     
   6.87925353333496       5.589766019788766E-002   6.84046786970772     
   4.23059262149372        1.90202253207196        7.02333584280795     
   2.49922609843267        6.10458640419903        1.41291965442378     
   2.38576406112394        4.01741337234633        3.91592781108393     
  0.368144854054780        6.09588874410865        2.99083712258038     
   6.30656064697574        6.36489880896024        1.13933992164330     
   6.00843787287796        4.21205270740743        2.66707493868339     
   4.27471416661428        6.31553663810852        3.46440131193073     
   2.76370296161552        2.72010394640976        1.20348189275570     
   2.06780687343392       0.301040868138848        2.41327200760877     
  0.435093641671122        2.38540394914897        3.01869207280688     
   6.41987455360989        1.83878632264826        1.06756614971037     
   6.25478862913689       0.200049807013200        3.05076202029482     
   4.24531061856171        2.05344672369908        3.43687003006868     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.000874027974     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.667666123490229      -0.383390438969068       0.311280678378349     
  0.429018596355246      -0.616243550380579        1.31534702665889     
  -1.56467341620427       0.239852176069570      -0.213038690605868     
 -0.522615261575378      -0.933201896193185       0.569668790427258     
 -3.015739626032429E-002  0.369530747737738       0.165710689030885     
 -0.632124065784428       -1.87092594134194       -1.30606855411408     
  -2.14585795446185       0.701236148760227       0.712344418177256     
 -0.624342785006474        1.60510208168137      -0.138517563532280     
  0.778513926656901       0.363385270452276        2.16837965207508     
  0.168782688640554       0.510815622654092       -1.22222285733604     
   2.69371063535727       -1.05751502107977      -0.760548220359184     
  0.944765448960347       -1.15967896562440      -0.130462504910966     
  0.378757436179433        1.33866964531001        2.78204125199477     
 -3.676970913592237E-002  0.607189628974086       0.791405734813197     
  0.400401663059820      -0.176475982931347       0.394152816505063     
   1.28401331087115       0.222328714453747      -0.317298411338643     
  0.233596312559754      -5.929908253933365E-002  -1.90817079300771     
  -1.23012565710444      -5.852185105371559E-002  0.336092524091504     
  0.285565504289857      -0.136286540857135      -0.612652505913063     
  0.764818552132850       0.153009739919014       1.548907842224739E-002
  8.873189338609261E-002  0.736814704608290       0.593582810080509     
  0.386546327948048        1.00467290337374      -0.150089555695867     
   1.10754572416160        1.28579169637804      -0.328442404081293     
   1.12641776106088       0.756798542559274       -1.75376522226443     
 -0.253074948060389       0.136654885288467      -0.118676989612206     
 -0.102742757812351       0.157403508462120       0.158923246203199     
 -0.782226127655814       0.203756880033946      -0.503681875553115     
 -7.200868950039588E-002  -1.22383928028051      -0.287417380759259     
  0.489914424554947       -2.35772954767136       -2.89516532814156     
 -5.673106432700725E-002 -0.312267171526363       -1.49572173781507     
 -0.744282466345789      -0.807282577332597       0.133543705240062     
 -0.546991630209944      -0.330811720184627      -0.240517721724679     
  0.813494242973104      -0.800063302410826       0.805736586158598     
 -0.987984277213302      -0.510613457285530      -0.511157854523996     
  -1.07031257358023       0.396517641130768       0.513648102293091     
   1.45120023468242        1.80259661361097        2.18777073546855     
 -0.727581583878255       0.434316258930931      -0.167692900258301     
 -0.680856163639773       0.425752221371140      -0.303781147278187     
  0.445049171760959      -0.159860851571023        1.24053714773535     
 -0.814154690694171      -0.474438368262620       0.164631428298296     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.4233740207594       -15.1065450887435       -9.24738413776193     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.96214578069967       -11.6328748549951        11.2056914020307     
**************************************************
     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
--------------------------------------------------
  6.161203612058994E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13037524358433       1.183616364328732E-002 -0.199353515617773     
  3.554014125749620E-002   8.07651746659060      -2.722260380864125E-002
 -2.751281417088190E-002 -3.007181419905193E-002   7.91156079169023     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.464409607428239        4.50553102096536        5.04363901791360     
   4.47787809103304        4.55071050241538        4.56669454508529     
  0.567408743157923       0.162403433842905        4.99023543795526     
  0.252661963293680        4.25667299322571       0.941156802697240     
   4.70504509307637       0.268492538232051        4.97781037059911     
   4.34738268034008        3.80297310975953       0.869749929533245     
  0.413296499540881        8.01783779170919       0.923520508388908     
   4.33352993399225       0.141557755661608        1.02207840221856     
   2.53340165994238        6.20039620561214        6.94562760583258     
   6.43139893790119        6.17109593905567        6.72414347123981     
   2.29324699773262        2.25277192370788        6.91513746431878     
   6.57110877933273        2.17014807948255        6.60670049435614     
   2.52391029511640        6.31066993648653        2.90759504845866     
   6.49005551262094        6.42126850775310        2.92590411643001     
   2.56913199587180        2.14065361010504        3.08355142731696     
   6.57610899160208        2.23795463184409        2.84248849000452     
   1.98776020682684        6.38306181129385        5.06139028442770     
   2.73283861086077        4.20249679810543        6.86515228334563     
  0.212049964049375        6.03378655879521        7.45083451975427     
   7.04273280010660        6.05898198575696        4.73160274315471     
   6.27038525517414        4.23401881757423        7.17305733846895     
   4.59897058859080        6.42873319178863        6.24750055326940     
   2.78338773128285        1.85588890804262        4.96655058861107     
   1.83247958008972       9.204942329431737E-002   6.95559634726172     
  0.405927578835237        2.66697955484264        6.59066362379237     
   5.99575649133551        2.37889792654479        4.68938053283091     
   6.80270766093515       0.119619274869898        6.35487055205546     
   4.46222700022935        1.67156338584090        7.26945569855114     
   2.96830498419744        6.08648895682063       0.942644454796850     
   3.19348728302683        4.42175747202067        2.80938643429996     
  0.360347080551154        5.77970829702605        2.59959059988030     
   6.18209732892949        6.72992620242470        1.03207960759508     
   6.21442430503301        4.26036198261642        2.62043418604367     
   4.63708109851211        6.61281933672595        3.46940116851285     
   2.25334276900599        2.13438242051955       0.899251460969997     
   2.14945231677631       8.214669578794541E-003   2.80066095480862     
  0.484416117209344        2.35569316015183        3.53206058284128     
   7.03339123366174        1.76557097578263       0.758528729055839     
   6.93600132127042       0.331624601671094        3.21921744802804     
   4.39001248630635        1.60221527474003        2.82378153229085     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.266324591859     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.402929801659506       -1.74573808145736      -0.956481730384872     
   1.58351628030986       -1.31910132177617        2.01084971919843     
 -0.419585439175118        1.45233194020085      -0.545667960164560     
 -0.515921936314879       -1.62113469715898       0.447339811640768     
 -0.212682060910347        1.87892855945945       7.683316189059596E-002
  0.658927055306582       0.849727656437617      -0.784977921808682     
 -0.670317273657752       0.757644099917340       0.633787565455933     
  0.146099432918081      -0.633630956605638      -9.442518141175202E-002
 -0.259184332619209       0.387628530056464      -2.992007170738215E-002
  0.566388829421668       0.784567391758428        1.22635529227741     
  0.975727709637009       -1.46939158598459      -0.844439006948338     
 -0.238399924406160      -3.548738659522478E-002   1.30921567452588     
  3.448585687544959E-002  -1.04282445443462      -0.349720382131779     
   1.35635798768074      -0.474008179742021       -1.76878338240132     
  -2.08501791883206      -0.423383018909290      -0.183023882067140     
  0.883026829536164      -0.766778161444243       0.254101844250441     
  0.975756730475057       -1.62368934234095      -0.815815751163355     
 -1.979452165549940E-002  0.320163238558518      -0.476648444150613     
  3.846704023099646E-002 -0.660060723200521      -0.803376118466782     
  -1.02230607543714       7.586501435431776E-002 -5.129604244095597E-002
 -0.211672886406694       6.673911774449645E-002 -0.193025637681393     
 -0.169417965683966      -0.697630728624439        1.00366495675297     
 -0.322171205982855       0.651181073191934       0.697898112028301     
   1.14242695953575      -9.424988450651348E-002   1.23239747079595     
 -0.111982643405682      -0.296886038589472       0.195120967373244     
  0.455783232337025        1.05112242351362        1.26945876669795     
 -0.162133323266968      -3.986367777465667E-002  0.324358756546274     
 -6.776867457598541E-002  0.965128587250738      -0.496968368393202     
 -0.192158325923027       0.675363794234975      -0.911593144128779     
  -1.79508922462191      -0.646331096211980       0.628101564384219     
  0.898493688189310       0.882856861422171       0.576675712594184     
  0.167686409423924      -7.823568674479187E-002  0.108100313959607     
 -0.381723324504066       -1.38059635354209      -0.370776040013270     
 -0.953797698661835      -0.190435710069766       -1.18104922893422     
 -6.559879854871596E-002  0.962243852448057        1.03026158072503     
 -0.427688074139047       0.125270236053083      -0.321143301560007     
  0.813853093205745        1.15450963154855      -0.633361608641038     
 -0.735417788684290        1.42903942807438       0.558075550920457     
 -0.742296100898490      -0.323025006733168      -0.566696495583388     
  0.613871916520556        1.11716637058085       -1.18329876928863     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.8026555653523       -16.9160641212161        7.34616545798920     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.49595744563161        9.30038590879873        21.7641617749776     
**************************************************
     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
--------------------------------------------------
  6.237075151551989E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12703862585196       1.258740894583738E-002 -0.195601538912087     
  3.559920726524080E-002   8.08707253706407      -3.090442904589522E-002
 -2.752792275713524E-002 -3.008832805314115E-002   7.91590540354631     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.458150011054172        4.53482941046541        5.03583960561928     
   4.48739449842526        4.53973354914313        4.56958186340840     
  0.561732738202302       0.150382544023416        4.98686268984774     
  0.261143784589689        4.25687316893389       0.931124076058954     
   4.70692691512442       0.257493956656350        4.98258038428662     
   4.34584352139878        3.80556770242197       0.867673022349583     
  0.422962176286513        8.02773991269814       0.925127895019209     
   4.35215568237283       0.141341032197144        1.01019067747235     
   2.52747237551794        6.17836737339342        6.93937150899699     
   6.42738644938257        6.20594863273516        6.71811847916083     
   2.31495334273861        2.24731559673895        6.92999090926655     
   6.57299700921360        2.18134206990638        6.62306485781677     
   2.47820584107910        6.30915188309251        2.93799346749806     
   6.55251475791698        6.44091133032729        2.95301495549868     
   2.55373931900930        2.13814881916456        3.06963943502318     
   6.56681406272347        2.23409785057135        2.84618784235206     
   2.03873463930707        6.41724889636978        5.01071768356852     
   2.82165343526368        4.21958015694722        6.82616564100888     
  0.201508208376775        6.04375316831594        7.41502340403082     
   7.03015558889797        6.07130006409174        4.76888972581153     
   6.26831925738622        4.25537747298225        7.18058518569072     
   4.56281656220891        6.43994661308726        6.25391275452104     
   2.70841904021288        1.85150201737476        4.86839710727317     
   1.77416351580790       7.196261309724826E-002   7.02466031527332     
  0.438381865636310        2.67419539429642        6.58384028729167     
   5.97462532472560        2.40861242475541        4.72940898096949     
   6.84393882705280       0.134826851840688        6.39461933009791     
   4.46604236787450        1.69604397020836        7.26294744920015     
   2.95747519930397        6.08936155952326       0.906596091746299     
   3.20082442715072        4.46216329916969        2.83418965684044     
  0.351020052672548        5.82689089790947        2.66209954143630     
   6.16553116133735        6.75794997229823        1.06723032212889     
   6.23155469717546        4.31695406071776        2.66737834400315     
   4.61306863590929        6.57461381173785        3.42298812044383     
   2.21777348800219        2.06529755877817       0.913561571009189     
   2.05299079517307       1.754511998671529E-002   2.81844225491063     
  0.492458493615313        2.39763601093227        3.51126183328017     
   7.00849997090015        1.77442655114948       0.764802954133081     
   6.95546279148026       0.330009897566503        3.17372675464187     
   4.42181762083904        1.57081166139274        2.83712667465711     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.183918618510     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.669157876959314       -2.16106904776685      -0.873522671713615     
   1.52499666054182       -1.06946442080944        2.14130570852666     
 -1.174342845104033E-002   1.71000107441646      -0.297192627842501     
 -0.704722871398997       -1.33585560828572       0.523973390966422     
 -0.402427693708547        1.66293521778507      -0.318730048214565     
  0.688138848129272        1.13418806545940      -0.662066780762659     
 -0.745739044881754       0.879858374605064       0.664909376595592     
 -9.242227882478156E-002 -0.829919893408107       0.101798450857634     
 -0.185362581972408       0.763515461681997      -9.425272153632464E-002
  0.371758689688670       0.521290743447614        1.49487615714272     
  0.612980088794755       -1.37704460851015       -1.15844317611860     
 -0.202561982153488      -4.540463431639330E-002   1.24685944464825     
  0.427012553101057      -0.366512146293024      -0.676916071512905     
  3.667338304824627E-002 -0.549755976478360       -2.08734739609996     
  -1.94027670815465      -0.529916327649577      -0.894784685744787     
  0.915836572049195      -0.423289158152131       0.317877055673959     
  0.646400253180998       -1.66632369526483      -0.368152796160091     
 -0.237208167299330       0.229131899081739      -0.348793625655894     
  0.136178028878976       -1.03673930644151      -0.511045895281023     
  -1.06442663699071       0.376642528028674      -0.239357789039969     
 -0.118225483631942      -9.189461307835689E-003 -4.045281819153555E-002
  0.349313014486524      -0.392283212468190       0.970355611118253     
  0.297969471206420       0.247323785120810        1.97781241749109     
   1.49763539514859      -0.323054882861055       0.347088586864722     
 -3.433632831080629E-002 -2.377669049348122E-002  0.369570255744013     
  0.638807623508437       0.667087029239744        1.01942619563711     
 -0.606887766513287      -1.363184782516882E-002  9.687235853983718E-002
 -0.429826075804380       0.843298546066855      -0.541618878355088     
 -0.334750516587462       0.496935218326897      -0.393593024506185     
  -2.03436285768335       -1.03550039660601       8.684333313982755E-002
  0.941538803406914       0.435892459710045       0.106181327844749     
  0.530046046683745      -0.276503051610320      -4.935571329513882E-002
 -0.319840471046696       -1.40437152640596      -0.515018862252230     
 -0.231529610044744       0.595627610304036      -0.686415844944363     
  0.196276262676280        1.35353371395900        1.18977897360373     
  6.562494097893720E-003 -0.404626599350416      -0.334008093477535     
  0.504115610233955        1.14066712386148      -0.656694876662129     
 -0.738115529172887        1.61951404077009       0.419033813723976     
 -0.732290511468817      -0.632062362392652      -8.717316670296132E-002
  0.163387845938448        1.22526341655221       -1.22280493872478     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.3582238631281       -25.0076391873119        5.24303263831881     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.3583019100918        7.22103827546469        20.7073736089608     
**************************************************
     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
--------------------------------------------------
  6.237075151551989E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12471006556331       1.211988523630731E-002 -0.192127323011467     
  3.566117763965131E-002   8.09866017589799      -3.411604454146035E-002
 -2.754080782391250E-002 -3.010241157553192E-002   7.91961062208573     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.454971282360760        4.55974968254949        5.02704305477142     
   4.49848015572311        4.52720200781378        4.57494482883135     
  0.555694144651058       0.141999020836657        4.98179898759759     
  0.268927033668966        4.25373760453897       0.922753291223475     
   4.71013846426770       0.248963180842011        4.98614841689376     
   4.34608441362142        3.81069427907115       0.866002834068785     
  0.429692360933684        8.03988044712755       0.925992910395693     
   4.37068435852806       0.140233345687563        1.00041204225187     
   2.52171521739595        6.16009781896527        6.93374184178744     
   6.42613952742733        6.24163116009173        6.71616826456926     
   2.33993300495054        2.23497517038982        6.93972045555511     
   6.57468035304312        2.19032013642157        6.64683178336766     
   2.43629389961474        6.30558273478401        2.96494939557433     
   6.61391719108790        6.45587209919988        2.97422944532243     
   2.53037208311548        2.13235487861002        3.05187211939070     
   6.56272176221670        2.23026393543806        2.85029167277863     
   2.09707918077461        6.43102743431922        4.95265554121733     
   2.90784777075161        4.23397380827967        6.78297077048576     
  0.189728924219435        6.03642660923277        7.37517238267985     
   6.99673943185350        6.08750681670410        4.80860272121130     
   6.26601018149794        4.27519056702666        7.18866088016549     
   4.53947709490213        6.44783008485581        6.27418990167310     
   2.64499738748821        1.84848684955986        4.80114268286193     
   1.73797214437669       5.104654504297715E-002   7.09547236572248     
  0.463830404812199        2.68306193321273        6.57825755935541     
   5.96272309541517        2.44953886589159        4.78487325841556     
   6.88054934611666       0.149269579191522        6.43516755252641     
   4.46774104182986        1.73415132876149        7.25066505922432     
   2.94110185593389        6.09920891201569       0.861345573679468     
   3.17473376147594        4.48804995560067        2.86445515319906     
  0.351730147055971        5.88210075044426        2.72651482674845     
   6.15232634228586        6.78637023716820        1.09630032690387     
   6.24457286841530        4.35084215958754        2.70706301084697     
   4.59092424162524        6.54649865774601        3.36794100144654     
   2.18783353285328        2.01750399497222       0.946951731707456     
   1.96053068047345       2.349695424932927E-002   2.83175574540484     
  0.507921157029610        2.45838715415506        3.48479821637760     
   6.98180875526878        1.80712394144126       0.774625370960067     
   6.96055727394639       0.315688403767622        3.12447563965576     
   4.44968797599924        1.55568034046123        2.83439822160406     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.971638109178     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.710983067371057       -2.48480997064856      -0.750037594844155     
   1.39458508727631      -0.770178183580509        2.09941443017706     
  0.314242419735187        1.81487639380746      -6.718574784651458E-002
 -0.862930222747918       -1.26781853910307       0.543597770016425     
 -0.520224945353606        1.45691442334692      -0.637178025093497     
  0.702470467306499        1.31922011190145      -0.545805850680301     
 -0.985447315188084       0.971599940153615       0.726056714316044     
 -0.262931664120948      -0.870620428081883       0.208892127579340     
 -8.358134348932061E-002  0.974279944819395      -0.299212471653476     
  0.182486884947533       0.168939022735681        1.79157960639368     
  0.338362821307860       -1.09597415959662       -1.13467498900462     
 -0.186071960448265       6.080808473461038E-002   1.21740998641058     
  0.854471140375477       0.190149067870125       -1.05314684229411     
  -1.27184733520273      -0.630554182923652       -2.37494421233265     
  -1.77992768813534      -0.484263932123286       -1.55568715647037     
  0.809563870497052      -2.862348148468307E-002  0.292899346928626     
  0.205290433710335       -1.42154622152913       0.301008884786074     
 -0.489163784130457       0.136045441922624      -0.202663618114810     
  0.321281688837136       -1.13940424428949      -0.258609569132432     
 -0.902742169401580       0.503897759254296      -0.596471198831149     
 -5.684667041379090E-002 -7.294578726212003E-002  0.114309495385495     
  0.681074650037520       1.073602781432962E-002  0.798083317050074     
  0.780119222935835      -0.146717082331770        2.93982995864119     
   1.79656601621714      -0.512109841845245      -0.643365540601745     
  4.105271681358055E-002  0.144972860322217       0.507326495881387     
  0.743929487094419       0.202177384776107       0.617908353066506     
 -0.909409568323400       5.004866598754912E-002 -0.105415064940692     
 -0.678397286625338       0.572928622464609      -0.442987778768774     
 -0.397288242777038       0.255054685405871       0.250372949138749     
  -2.05889742808169       -1.26267847906964      -0.312473367368344     
  0.847874365857220       5.795587486406484E-002 -0.239068166200026     
  0.895668841312656      -0.498935612271666      -0.228614706027642     
 -0.176690077340868      -0.879642082379700      -0.581451450428292     
  0.302660177422418        1.16302734011958      -0.193219217049276     
  0.401513425421549        1.61827634335773       0.994068171659841     
  0.423117841233843      -0.780732345673631      -0.252661807382966     
  0.201181208248832        1.01732348052219      -0.637633404335136     
 -0.631823312439577        1.59082564146548       0.276296548655518     
 -0.502574860470860       -1.19888509589712       0.517287072829240     
 -0.191306742792719        1.26346185831059       -1.08050303399905     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.8100001790351       -33.8232977900944        4.36727178452281     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.7960966769051        5.22175283145674        19.0325430251163     
**************************************************
     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
--------------------------------------------------
  6.237075151551989E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90656308743562      -3.427890954836153E-002  2.683834364899332E-003
  3.659839363811072E-002   8.26073467469247      -9.939145069833308E-002
 -2.765279598332362E-002 -3.022481588828407E-002   7.95181383913900     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.836877852565915        4.48763664971829        4.58186995398168     
   4.65939032519920        4.42008845386238        4.76856133782897     
  0.649080889735551       0.326106384566916        4.83229754560904     
  0.771626869908144        4.37105639678718       0.829843807633447     
   4.52205311859582       0.380483195584233        4.90812637878926     
   4.55642137744832        4.61601406465340       0.678736911344440     
  0.844382106674205       9.357780852694127E-002  0.785673591599716     
   4.65895573337872       0.529723504198762        1.00150279420266     
   2.88217273511784        6.62119648214053        6.76834495185225     
   6.54077341327077        6.60243322302679        6.66534607016630     
   2.69922803952134        2.46314786669448        6.72340697381158     
   6.62963023394074        2.45691703191076        6.79692665595347     
   2.78034429774845        6.50313912916601        2.85415556078520     
   6.81092157835597        6.40477461896081        2.70105653650893     
   2.79809528125473        2.56601495458726        2.85728344857852     
   6.59488700069544        2.42923419430715        2.72747836672978     
   2.48114210949954        6.38408584632232        4.98911606081486     
   3.20208091943437        4.41408269822809        6.70792156949256     
   1.24622323699195        6.00985347153761        7.25556615145148     
   6.91611737658223        6.74132657527674        4.86284285528293     
   6.24889150768101        4.56657869630358        6.23901519700531     
   4.62565502841351        7.26096016399374        6.52559097220299     
   3.06102457195409        2.64192541621858        4.90869501072731     
   2.29348390335494       0.271724039877402        6.64734802848209     
  0.807645507173492        2.76664278628266        6.56872887642507     
   6.47488472881828        1.99963236288848        4.91619657614696     
   7.13065917896682       7.837018329908628E-002   6.89394670024569     
   4.57839534350333        1.95815882844619        7.14921053482420     
   3.24169171995967        6.97452526676976       0.813451249303676     
   2.48499726151322        4.45356214703390        2.64302953253016     
  0.779046292276638        6.49733455346898        2.60987276836860     
   6.33071129398862        6.16361524413076       0.670072806084274     
   7.23169608567587        4.40337889729099        2.83740255289022     
   4.63216290962472        6.10511844842101        2.85308858867173     
   2.41388826078800        2.32298428632192       0.687969018089426     
   3.04934358014628       0.631281316263676        3.08238628522532     
  0.803293659940746        2.26759432438146        3.23939208563956     
   6.76720006740996        2.51547524612718       0.701665899769659     
   6.61764706478411       2.196622523028581E-002   2.66812869491279     
   4.63991573708841        2.69584866040489        2.49713746189098     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.388319810161     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.363045853099403      -0.354956397182438        1.35507496748173     
 -8.077448131306600E-002  0.293099091456873      -0.965022249302435     
 -0.847963931804636       0.557650556356479      -8.638701488782530E-002
 -0.333623023283977      -0.764281416286545      -0.395484847002568     
   1.15031932346417        1.19047010439862      -0.346309533441731     
  0.942117007017103      -0.342277216843075       0.874724186714403     
 -5.394047764874153E-002  0.496615291384959      -0.394173362803790     
  0.468800253595615      -0.282600404000987      -0.222755941509978     
 -0.858347219873540       0.338890487245509       0.852549132969608     
  0.407370847804704       -1.85294881731765       0.535992966789827     
 -0.221071842274286      -0.674094078824756        1.63916423656248     
  2.572623885154736E-002 -0.824179661660933       -1.07712339842753     
 -1.879833510683209E-002  0.343109505296788      -0.428747360274127     
  -1.90499132713273      -0.156998167581323       0.253513638352978     
  -1.80430574392393       -1.73641027702266      -0.252421029114150     
   1.37986453468660      -0.552743273309901       0.981939854399425     
  0.213618502168780       1.584256746326999E-002  -2.47123373819080     
  0.679632088109278        1.25378839967843       0.890474343709775     
  -2.01778063052559       0.487081894796761       0.606340436571296     
  0.385998043699501      -0.232715503247393       -1.45486802994764     
  0.672857103270538       0.102048524033945        1.39523937046522     
  0.212670328893426       -1.16650383370845       0.455153413530934     
  0.135937023490881      -0.318056848859238       -1.15534835114509     
 -0.262718759199704      -2.130707797988261E-002  7.626979417828686E-003
 -0.869465752568634       0.470731992918074      -0.549267946417533     
 -0.686656143229353       0.185609415423146      -0.641492081595834     
  0.915315209494676        1.11312007532141        1.34586634524223     
  0.611624714979188       0.436008049787226      -0.865910471832105     
  -1.02643679476075      -0.581441697106222      -0.299683157220135     
 -4.237489962690479E-002 -0.338235925956767      -0.155992595018695     
   1.53958928675544        1.25982574827057      -0.473709063847229     
  0.673921025461889       0.123485341166364      -0.488363477111285     
  -1.23902277145215        1.01465954675000       0.147615425612585     
   1.33221022994066      -0.143360561031404        1.03517676346746     
 -0.185957741872556      -7.535687765948695E-002  0.874460527824189     
 -0.359805542381797      -0.897343256359666      -0.395372780880192     
  0.392695338920471      -0.103976316131588      -0.348707655093966     
  0.563404944248233       0.415202437707705       0.866780451582202     
 -0.145817741231046       0.761828790440402      -0.594764952237195     
  0.597718331239512       0.565013084753385      -3.863332115727022E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.57570245723422       -55.1254028835152       -9.43178876780704     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.85949881185484        6.21062142743960        15.7013737793695     
**************************************************
     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
--------------------------------------------------
  6.237075151551989E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90573186954182      -2.074634036598910E-002 -5.733858219582322E-003
  3.664514133365486E-002   8.26978660637281      -0.101420107525529     
 -2.768388275497439E-002 -3.025879407807229E-002   7.96075312401948     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.855439751359725        4.48310304564490        4.58257200396016     
   4.66022230121264        4.43013434278773        4.77468817327347     
  0.653778672769789       0.343390057546203        4.83322788002723     
  0.762785525819000        4.37129731950973       0.844295000155696     
   4.52383814909904       0.399850578687253        4.90043492889270     
   4.56945049775906        4.63629549223696       0.672776224815444     
  0.838295867109823       0.111179722678519       0.789067049084395     
   4.65336153338563       0.545299418907896        1.00772781440921     
   2.84642672967044        6.63645345451605        6.77280990218240     
   6.52235494104358        6.58096468574389        6.70233900308347     
   2.70377458745292        2.48825298232184        6.72679802732699     
   6.65299478405771        2.46560616631503        6.77499540738494     
   2.77858416953347        6.50588507009493        2.84959706630530     
   6.83513416256762        6.41970708074341        2.69440934991625     
   2.76037196830437        2.56487214699820        2.83115435427924     
   6.59534481650527        2.43004849160219        2.74989423769829     
   2.55295453807770        6.38810007351093        4.98610964821994     
   3.22752386257002        4.42807801025385        6.71855439486782     
   1.24577880484903        6.04635069826085        7.28233132378267     
   6.92622463507263        6.78299535503612        4.80021562440676     
   6.24605534313257        4.58261682352919        6.25653953032638     
   4.63289020689071        7.29975707481633        6.55566983045259     
   3.12162273984082        2.67469642621541        4.88536125365298     
   2.33659449183784       0.244477265471585        6.68429485959035     
  0.803281024962639        2.78025359767064        6.56564359519032     
   6.45247611589717        2.00403581217269        4.87644035288181     
   7.11727528536195       9.948005011531344E-002   6.91071896435743     
   4.55929386788293        2.00734867399952        7.05700524954751     
   3.23617001621488        7.03023951115451       0.803498821261175     
   2.51903592264181        4.49729239288197        2.61556046663936     
  0.820552090012431        6.55181706068440        2.63520433679291     
   6.36224751553308        6.18847955885566       0.617006274750488     
   7.21242148806797        4.38065011335616        2.85367104170872     
   4.64446516704787        6.08282100263263        2.81688829797240     
   2.45327435105493        2.34937396421895       0.630514139904760     
   3.05257878731339       0.648780845541609        3.04194784041608     
  0.782246747729312        2.29757813069401        3.19889937528573     
   6.74320647094071        2.56723896699099       0.641246805312342     
   6.60741680577136       1.187592104286372E-002   2.66518292382845     
   4.62280375920187        2.67442188304243        2.49730395360206     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.509282304207     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.422897089053376      -0.185044034067822        1.27362126620903     
  1.640197186689859E-002  0.342972639472662       -1.15654363187873     
  -1.05873811020148       0.277169101233569       4.593366914746558E-002
 -0.330439580702907      -0.740704058328650      -0.517064197348429     
   1.17705707128108        1.01073083868687      -2.638222218114212E-002
  0.867965107551224      -0.560761954664442       0.926313098564231     
 -6.770525645130032E-003  0.381014962236604      -0.449780360994045     
  0.472613962241480       1.976351196832576E-002 -0.754052954654723     
  0.572982513704141       0.765153844452459       0.801136656774253     
  0.808950693855179      -0.865438632963809      -0.978150239140042     
  0.139793168543417      -0.623952200454747       0.822743602003960     
 -0.385434475823573      -0.841418529733849       -1.39235283147192     
  0.551840466605034       0.355685135480987      -0.578883570257015     
  -2.05985355329474      -0.231920380042595       0.474039429595622     
 -0.929001971527146       -1.31833193068596      -0.200421832259430     
  0.963931025002023      -0.531025470627871       0.560568113658466     
 -0.107377779611025      -3.879867937807160E-002  -2.21809070795674     
  0.344665560750696        1.81939704597918       0.907842975437163     
  -2.31951623838296       0.162156001490598       0.573765960967670     
  0.274594018085498      -0.410613833914864      -0.255903575421235     
  0.826484659551625       0.188166515729939        1.30337111125699     
 -8.691605781906304E-002  -1.28876818997513       0.302615463517139     
 -0.612141735023002      -0.522645562463195      -0.795020248410454     
 -0.779114218861341      -0.158582959881838      -0.272628032358670     
 -0.836458149208743       0.425460052040342      -0.711098824373706     
 -0.319902527189060       0.180321105890181      -0.368572885986373     
  0.957396282548243       0.698587812419722        1.16014393954046     
   1.01818066842474      -1.839808605709218E-002 -0.254876217332233     
  -1.12446466977296      -0.797000708063113      -0.306708119096956     
 -0.443546592057031      -0.619625170538112      -0.141057874284720     
   1.02336190362415       0.958308652049292      -0.522848158761250     
  0.712154781207642      -4.322451730936960E-002  0.315494066881578     
 -0.850955894557605        1.61628717548562      -9.730916572429462E-003
   1.12778040084261       7.184954365613394E-002  0.909415018989995     
 -0.490266439081628      -7.596815885767506E-002   1.39196497823307     
 -0.574194946027219       -1.17445794491444      -0.194291059754258     
  0.630854139030427      -0.300691958656808      -0.238396067565899     
  0.617790653890914       0.431561433486041        1.55766589395946     
 -9.297066565459682E-002   1.02893909525506      -0.772211778649549     
  0.704609320406583       0.604990279015499      -0.170143596470821     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.76892728008785       -59.7769836430651       -16.4607034470829     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.22531143781930        6.61310478495556        15.9783254237722     
**************************************************
     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
--------------------------------------------------
  6.237075151551989E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91603230895409       0.155811026280892      -0.193697186798358     
  3.443870912408108E-002   7.92808344252763       0.102799916360442     
 -2.845272264060942E-002 -3.109914468867252E-002   8.18184004943525     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.686944920263860        5.11493381405486        4.60805779470368     
   4.65646000043418        4.98582746810215        4.30157368858852     
  0.736299722782158        1.10605938336948        4.80481342554424     
  0.607291303346918        4.80133319000473       0.301949876645783     
   4.50343888985986        1.01718395756220        4.64516159325806     
   4.93799355745339        5.08319612495176       0.232550612498583     
  0.455159080450615       0.970379470452220       0.899544380751830     
   4.41216866795900       0.997455704181700       0.430345470616862     
   2.68958742786433        6.91555129544486        6.85397525574527     
   6.75755651503271        7.18895484447097        6.86111626932245     
   2.49463873537009        2.93573552485267        6.76232657385219     
   6.48937556263726        3.08656426493502        6.64329234574501     
   2.61256021613105        6.84094016271900        2.50545982802982     
   6.59076386713911        7.08933173289270        2.59348642328403     
   2.50819608882606        2.86564926223360        2.47941640290083     
   6.38596648372327        3.00838080806192        2.54993787402317     
   3.13061986383482        6.34171220496347        5.12855599205576     
   2.77160628230168        4.99797233210393        7.46701024464211     
  0.662638951819774        6.76283105132401        6.39998314361183     
   6.48007411907518        7.25149281436687        4.53788905618420     
   6.40581164867538        4.98969695199724        6.57651898465039     
   4.86531070901395        7.30606237666052        7.09616833212315     
   2.75881125188852        3.16755545061151        4.44431354666273     
   2.36974104121295       0.879268484510091        6.36651213393149     
  0.659040766462996        3.26704231283594        6.20854338015300     
   5.97795908576700        2.81326991757900        4.44111653708479     
   6.63952990584057        1.10869064876289        7.13803164597071     
   4.58450658111331        2.85199902014937        6.99877463358219     
   2.47291208590767        7.49245624493547       0.417748068026546     
   2.10682808698812        4.91875510353797        2.39917099501579     
  0.965442603792707        7.32590473302500        3.18111731088777     
   6.91667116579246        6.75612941031902       0.774307246528095     
   6.69800618753146        5.14155516574581        2.83768711022189     
   4.52689659141919        6.78397432701972        2.31815234392929     
   1.99545649646953        2.66738482190555       0.759445689433155     
   2.70268236659782        1.01372923938567        2.59477923284366     
  0.427692657251677        2.59736345988093        3.05244536261314     
   6.81538548811530        3.22802723279310       0.441112768716645     
   6.14754430278804       0.970717031805981        2.10487573447336     
   4.57704182069291        3.48479360403882        1.92758829984060     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.782453580556     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.222469379621693      -0.273875739459137      -0.890753418663297     
  0.407322996581846      -0.539877548689745      -0.537454254170637     
  -1.14128016890832      -0.402047416223937      -0.663127139215542     
  0.946078623419018       0.225118695356770        1.17600546525770     
  2.685329523252490E-002 -0.438239564567422      -0.141156534975220     
 -0.869831697847411      -0.100726966829988        1.58672660265559     
 -0.199283420012767      -0.264672656591579       0.679880257018707     
  0.269003310809711       0.861182874412268        1.02012351029651     
 -0.276366099134558      -0.634434963198399      -8.571992774080120E-002
 -0.839787946335984      -0.866771660622583       -1.68066275620897     
   1.56511277173769       0.642409076631663      -0.226693274732364     
  0.321270390213345       -1.33063538476624      -0.345351156202114     
  0.708281403251344       0.466269001263623      -0.447508220066399     
 -0.387020886434647      -0.948773410938709       0.950943003975961     
  0.142334501074514        2.34790754452957        2.16948908826003     
  0.971803842505261       0.437299113355577       -1.48395360163299     
 -0.643143635759238       0.840154449671160      -0.993553882646805     
 -0.525693804832378      -3.191800002460806E-002 -0.576097345641606     
 -0.236430949330881      -0.329158599021546       0.878193763146053     
 -0.759564795091988       0.655099807188083       2.697801805790830E-002
  0.219573773562420       0.670394881998450      -0.616740299423649     
 -0.988157584046635      -0.573449858193578      -0.514221542917902     
  0.893540018750976      -0.442355632799720       0.117130054154024     
   1.44740297359510       0.889286767132092      -0.522816872828491     
  -1.10900798610340      -0.287573510762972       0.894201526986163     
 -5.643091672637657E-003 -0.400098257217229        1.01574468146063     
   1.07830875697441        1.00553829982924       -1.02929047183999     
  -1.10057498232365      -8.907871717098206E-002 -0.562107538968764     
 -0.555131297566567      -0.454927770409773        1.26144028191310     
 -8.374768226451480E-002  0.412333456727066       0.180116458370796     
  -2.04143362346623      -0.612748421541425       3.782113797197157E-002
  0.913205486859960      -0.136665615119542       -1.48927425886443     
  0.439009818327533      -0.287602570412743       0.579353323901168     
 -0.568797857572501      -0.617671939285747       0.182584049280838     
  6.969265959270628E-002  0.340810104484683       -2.57899708483905     
   1.55240741801255      -0.510796747226861        1.01812464943361     
 -0.693102140048706       4.685069955900836E-002 -0.531024647804495     
  0.723452685692979       0.675824733435284       0.482037289881028     
  0.322836678741589       0.920046166390846       0.427620809866018     
 -0.195096949507024      -0.866193968054011        1.19244283339087     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.96004929635702       -9.75426693672086       -3.55600614236992     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.07478018000261       -2.62885604519530        7.79811687232229     
**************************************************
     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
--------------------------------------------------
  6.298369979576317E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92833085054882       0.133575278177398      -0.217071159665303     
  3.439743745267863E-002   7.91597520124094       9.937055891790107E-002
 -2.841070496998164E-002 -3.105321890379286E-002   8.16975748479660     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.676049173052641        5.10816859114716        4.59493097184547     
   4.67008160204534        4.98195882799103        4.27402786855004     
  0.735506818164654        1.09946833033317        4.77839542956807     
  0.620203980340677        4.79208455036792       0.296155117228749     
   4.49783665073208        1.02872937032134        4.63645241304216     
   4.93022108151681        5.06538493482620       0.199174363523820     
  0.450581478440228       0.964124391370976       0.894195639544509     
   4.42026985027557       0.979367836452510       0.418962452731834     
   2.66483906507888        6.86126341050173        6.82249675928116     
   6.77508639576705        7.17138542304213        6.83118928421495     
   2.50615874282836        2.91826354009171        6.73995091599204     
   6.49600434435145        3.07180808982011        6.60935954092351     
   2.61681996875829        6.85631747989909        2.46462832614041     
   6.62486009730890        7.05130898191548        2.58709512389598     
   2.51658460662973        2.84653457757883        2.44760860524477     
   6.38161877863746        2.96274839045194        2.52038286946775     
   3.16409537938708        6.31791928716809        5.11802914802925     
   2.75490027607749        5.00836277529088        7.45770685024762     
  0.699589448276599        6.75956416923087        6.42414942043199     
   6.49616674270074        7.25952783716852        4.51385629166482     
   6.42260611944071        4.97529299941998        6.49877962638001     
   4.92129283657030        7.31583879735043        7.03728385280545     
   2.75627796750031        3.10775158913962        4.44863046037024     
   2.36339561699359       0.809109053076336        6.33677522378076     
  0.675134310057150        3.24711798811700        6.23200171307138     
   5.99684160633271        2.80398976913909        4.39144580638621     
   6.68984254908555        1.06300245309961        7.10715114045627     
   4.54714316334534        2.80381720463841        6.95527793015918     
   2.46306289286173        7.49871766526904       0.398950127116612     
   2.05484616281045        4.92856878360910        2.33011858217356     
  0.971216653041378        7.30159048592558        3.19578079122781     
   6.91595244198422        6.71097285401640       0.733237679266847     
   6.71507705928251        5.12115615716855        2.81923684566045     
   4.49100494519611        6.76627981277699        2.31349074226826     
   1.97745276358990        2.68129388436840       0.723478381762484     
   2.73036462699975        1.00759246495670        2.58995976653739     
  0.425274560478323        2.60407767355603        3.07568811791148     
   6.86726668307689        3.22609258951291       0.409447507839926     
   6.09825632547050       0.945937388998024        2.11085546432731     
   4.59616349280170        3.49961522317900        1.94924007864274     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.744737813591     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.226926371212502      -0.426969581769924      -0.912233326525339     
  0.593407847255652      -0.618551666720480      -0.647915682170211     
  -1.16868365694545      -0.373533316225308      -0.379698722426608     
  0.640449176426245       0.345977555906983        1.23939045179708     
  1.611448491360588E-002 -0.600156743576286      -0.147453246457816     
 -0.447382583942942      -4.335086468576951E-002   1.58272091259310     
 -0.187956663680059      -0.192904095096495       0.626229566805146     
  0.213308170830816       0.639819843931719       0.874028764983432     
 -0.174151124514148       4.206265222068139E-002  0.171427514929816     
 -0.474191484229832       -1.33313073045866       -1.80542517034974     
   1.30730425700832       0.448377029994318      -0.375087576468514     
  0.443879731657754       -1.40896394615947      -0.437701751135696     
  0.299565933765230       0.156624249407490      -0.217941090442642     
 -0.581923406481902      -0.679063743356238       0.526824545872294     
  2.040922354826676E-003   2.54927847087438        2.24527558430573     
   1.26328979004417       0.696469030159073       -1.41341357505616     
 -0.848273402711877       0.723480686140121      -0.939135929165013     
 -0.154943587521382      -0.163886458072470      -0.689031417675460     
 -0.589188980332714      -0.580969499444634       0.625364042696834     
 -0.557773028762043       0.468950550293716       8.391733980920640E-002
  1.052855544585680E-003  0.695326733722578      -0.447164018505675     
  -1.67129994649113      -0.734196022413202      -0.331686720558327     
  0.902496251118895      -0.226867846950196       7.767474278882854E-003
   1.57544986574477        1.26080022857335      -0.608918558006255     
  -1.01023192244538      -0.161507009276970       0.687058412364655     
 -9.226171722605103E-002 -0.390078576487642        1.34331561661193     
  0.997840920411465        1.65423417017021      -0.869181942365550     
 -0.799194408405881       3.569253703112598E-002 -0.427010314263074     
 -0.432207599698545      -0.556587777840836        1.22483708430413     
  0.228639664628003       0.259055537832689       0.509179789134412     
  -1.88607168862085      -0.481792969164263      -6.948427432245884E-002
  0.788136947121733       5.272546471903530E-003  -1.04074031655249     
  0.423857360489315      -0.308938749567151       0.664793106014017     
 -0.176206291987337      -0.801117112831977      -2.147155370911532E-002
  0.281887887241233       7.082790823419954E-002  -2.29373459902887     
   1.37448797066538      -0.525232369744298       0.808479390104319     
 -0.858253901414037      -7.985543120101901E-004 -0.802161712514888     
  0.218090036818288       0.409288583422022       0.553330100992621     
  0.581920055214863       0.990256678883376       0.279171936674731     
 -0.267530293374871      -0.833153646033668       0.828217968992764     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.8924676374405       -1.95513436446736       -2.47448188497617     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.98137278052660       -2.39682010141535        10.5058012952049     
**************************************************
     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
--------------------------------------------------
  6.298369979576317E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94168557592785       0.107937865138982      -0.240203576355049     
  3.436668031059783E-002   7.90455233194666       9.377220743153708E-002
 -2.836731425661313E-002 -3.100579236784607E-002   8.15728008919178     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.666191836783590        5.10100128568085        4.57987226696082     
   4.68648329510618        4.97604044743913        4.24137388373907     
  0.732561542316402        1.09261881807468        4.74969603624624     
  0.634287921117932        4.78146184054529       0.291853292395009     
   4.49322428085775        1.03688536643204        4.62776740516527     
   4.92174777961511        5.04387756296902       0.167733267652144     
  0.446919560429888       0.958244967132806       0.889570191560912     
   4.42901294708695       0.961290341046337       0.409302498479377     
   2.64150976617791        6.80658206627592        6.78852222337251     
   6.79024933683308        7.14411316520630        6.78877319638057     
   2.52147704901981        2.90182740599476        6.71568655320432     
   6.50394779951739        3.04905211821148        6.57323676901572     
   2.62307478230190        6.87085004182849        2.42349168240748     
   6.65941159826645        7.00600702866060        2.57975677541784     
   2.52521232758733        2.83769231135850        2.42328409766744     
   6.38621596574629        2.91750795788622        2.48258171177034     
   3.18696596282248        6.30325406824545        5.09131635329980     
   2.73406693219598        5.01689088580672        7.43564942078262     
  0.728797150849121        6.74009310916545        6.45513794994930     
   6.50240810204048        7.27230364814553        4.48524874111964     
   6.44255090279609        4.96858602591670        6.41389604683341     
   4.95919848179556        7.31208469560464        6.97441526670716     
   2.77075975487458        3.04621201376296        4.45185873880000     
   2.38114607575167       0.758572687936721        6.29579095030284     
  0.683524099493584        3.22127998303042        6.26900926724769     
   6.01249453246804        2.78445796617844        4.35865436188113     
   6.75689544097155        1.03778313094916        7.06481025998282     
   4.49664734353288        2.75470360769540        6.90746085476589     
   2.44742471593637        7.49782869676013       0.397676141716238     
   2.00687836147496        4.94551144094200        2.26411285694813     
  0.945815118883921        7.27289277531169        3.20053878876560     
   6.93144772582786        6.66597301059411       0.677788003915944     
   6.74044012320608        5.09415691224719        2.80887652583967     
   4.45856689606843        6.73521820324576        2.30617375190912     
   1.96300793266025        2.69164120791530       0.654013645328502     
   2.77740993948206       0.996616809390576        2.59620471319204     
  0.409399877518259        2.61157661075396        3.08541002703186     
   6.91863971477427        3.22581639840346       0.388828934472327     
   6.05901522784511       0.929091361080174        2.12219486460397     
   4.61912326837038        3.50385359028458        1.97967221384192     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.959857915470     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.245689115430579      -0.557366158411189      -0.772645045328832     
  0.721977279287144      -0.674059118895765      -0.591181590200873     
  -1.09767894763264      -0.354357448041088       4.048586925061505E-002
  0.286458419159759       0.530902949620481        1.09736042697026     
 -3.651661696728870E-002 -0.781871014753927      -0.120820421494069     
 -7.637797363851898E-002  9.495162393040444E-003   1.45367378248016     
 -0.147180495771762      -0.136272547697595       0.493461802686466     
  0.105660057947906       0.379052616675358       0.638338017974247     
  9.265173686855566E-002  0.945087025449230       0.375677481848011     
 -0.251816201055122       -1.51083269741948       -1.81696125098706     
  0.772946384980604       0.308512515685763      -0.533216654410070     
  0.558476337753506       -1.25681894267825      -0.497945744668291     
 -0.440026245833075      -6.225875587601575E-002  0.166829965523128     
 -0.711954839339359      -0.194265547920246       1.493720802646220E-002
 -0.198655160655158        2.39457336939589        1.75620521582818     
   1.37498826466525       0.920092285996288       -1.03977655891957     
  -1.02223297508068       0.553251140057919      -0.838688157795112     
  0.335952168069788      -0.532257866666747      -0.709846585516784     
  -1.04456527948698      -0.725411631789511       0.235602764602893     
 -0.333082541809731       0.219765586812470       0.167103017726320     
 -0.224790385116557       0.547823647589437      -0.230192974177121     
  -1.97563862299925      -0.714755390111525      -3.516060911422263E-002
  0.720382706659219       5.286735941146592E-002 -0.109388378950479     
   1.48634245726948        1.42141633786438      -0.663228857443033     
 -0.645162076401479      -5.639197578403317E-002  0.326407661094483     
 -3.401562012364198E-002 -0.267448230775523        1.44748735890275     
  0.761350529345760        1.75301498974236      -0.770000035014404     
 -0.390561764507805       0.154210612727844      -0.167830405676933     
 -0.237437522503598      -0.615363853882836       0.902063051855079     
  0.607129686588396      -1.088292651493965E-002  0.883904061508007     
  -1.37853071880248      -0.314961803287262      -0.304304558553928     
  0.514307454350535       0.154125133022807      -0.454156339466854     
  0.352455620351573      -0.283790294852818       0.656553019478467     
  0.365864564409916      -0.922633159208366      -0.258297691404391     
  0.716203321759410      -0.193575518522949       -1.30162555452035     
   1.02903333858426      -0.316408179027315       0.583349956870073     
 -0.766988841641219      -5.691275609821735E-002 -0.951305164590387     
 -0.380242526065196       0.124188800173676       0.476230918930297     
  0.760350838165197       0.797335770108671       6.978657438158814E-002
 -0.403876365305994      -0.738200100942997       0.393252640796273     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.2453524474309        3.19491444322497       -7.95654298138192     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.94857240140842       -3.00502057652152        13.2352081021592     
**************************************************
     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
--------------------------------------------------
  6.298369979576317E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95571792975681       8.257989031180969E-002 -0.261234837782311     
  3.434562380471506E-002   7.89549982702364       8.837679174161867E-002
 -2.832697793682817E-002 -3.096170431830269E-002   8.14568101233028     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.658207391946831        5.09570960319193        4.56413924641073     
   4.70395305259896        4.97092391286986        4.20947243111291     
  0.726365361072831        1.08619718290398        4.72191082802816     
  0.649750691455699        4.77072807096652       0.290744776352618     
   4.48819067385328        1.04350631727502        4.62168845261930     
   4.91469758273049        5.02473574280044       0.140417020603093     
  0.443191618682793       0.953500418564023       0.884813570707449     
   4.43864339498997       0.944040911048320       0.402090207733543     
   2.61979509160242        6.75781522143152        6.75721465941575     
   6.80298619804976        7.11314664556140        6.74353402485117     
   2.54002016341617        2.88774764832755        6.69134069303642     
   6.51235520246300        3.02199568559940        6.53677588867283     
   2.62878521911972        6.88631030579876        2.38463135924132     
   6.68949723385544        6.96240251792008        2.57398000003879     
   2.53184168000788        2.83988533037307        2.40943357184527     
   6.39681270488385        2.87650030138762        2.43905387398866     
   3.19638496414652        6.30173906134365        5.05027962435027     
   2.71808066577153        5.02157172107441        7.40133047974782     
  0.743104577026685        6.70768576391114        6.49023793926341     
   6.50227413609093        7.29273526090517        4.46198575179287     
   6.45759133586839        4.96999328343047        6.32833391090746     
   4.97218448343252        7.30088153540106        6.91756469702485     
   2.80219022735896        2.98867046818771        4.45658523462090     
   2.42110001843025       0.735128037306705        6.24435596393485     
  0.686588082300539        3.19488815133528        6.31726420187564     
   6.02908082127149        2.75723271748286        4.34929443986931     
   6.83192908731234        1.03791223579384        7.01429815160513     
   4.43890239792036        2.70860944133333        6.85515783921834     
   2.42655006289997        7.48693152158676       0.419632704189223     
   1.96685947805075        4.96698964613816        2.20793257680374     
  0.898330765095499        7.24388558344157        3.20299609209174     
   6.95749563972359        6.62714047094192       0.617033099261730     
   6.77185759240651        5.06829623557695        2.80721563417296     
   4.43701100119471        6.68603284079810        2.29515240551455     
   1.95842803520706        2.69858562038574       0.567263878420556     
   2.83914982613447       0.976598616964215        2.61164736004040     
  0.385558020163774        2.62366125225759        3.07969478621562     
   6.96601121133125        3.22322756046954       0.378317843555338     
   6.03203616140994       0.921430857544853        2.13630934260640     
   4.64131710727810        3.49918000528098        2.01529862189232     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.156543261714     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.281403436940248      -0.697154752950861      -0.547955385209316     
  0.781824295631794      -0.725137509088842      -0.410225414421697     
 -0.983036346975697      -0.272287076584217       0.479797373214407     
 -9.626648857101502E-002  0.702158045763621       0.803963318162684     
 -6.545181361599543E-002 -0.978840720183829      -9.810962631372941E-002
  0.219457252262312       4.536006712318372E-002   1.32243333087594     
 -0.105818180389612      -3.945195661664024E-002  0.325607894443096     
 -4.907607619268953E-002  0.175546155937971       0.420564215941628     
  0.478063968806098        2.01229453095334       0.306405648824589     
 -0.277341970383570       -1.33343957855311       -1.75062683525932     
 -0.103592892910437       0.196916398491455      -0.691803377392146     
  0.656006029667407      -0.943632972678400      -0.579249865016971     
  -1.09825213113229      -0.299827422594808       0.693134112857715     
 -0.814016561233781       0.342679141904733      -0.400113407928831     
 -0.280793836536691        1.94780495725943        1.18395382023537     
   1.33302404542369        1.13131617221574      -0.392672650804612     
  -1.18662256455954       0.358584778561635      -0.640432859615488     
  0.812876619902150      -0.941215023102373      -0.630386130068543     
  -1.34807101658610      -0.660973233137706      -0.112669961153870     
 -0.104112075431260      -6.141792222897860E-002  0.204799512731858     
 -0.406625740633637       0.299257624020735       2.560493303108330E-004
  -1.85860764500011      -0.619872520542016       0.291170563946472     
  0.360483810828548       0.403946087659020      -0.242746873603648     
   1.14312696095529        1.13124174856628      -0.534168113895510     
 -0.301178327553674       4.886052515071324E-002 -0.185509288026711     
  0.147210718776629      -5.593905220546086E-002   1.27132485419646     
  0.418712285207014        1.23898207181462      -0.746428410747834     
  0.414419052927745       0.270766065335020       0.197976214075179     
 -3.483939455639096E-002 -0.579662306431070       0.255022013565088     
  0.985219652470555      -0.259380206379776        1.27202907606031     
 -0.734281035366947      -0.103451665284920      -0.567312398096668     
  0.184550022384510       0.296523296333342       0.103321232990300     
  0.222671055682825      -0.278635732469494       0.574438508189772     
  0.816099654558942      -0.928445495401906      -0.496117066947506     
   1.15745940383696      -0.460774522534165      -0.136760240283432     
  0.586352556592129       5.787424001768464E-002  0.341385326943593     
 -0.443304703254247      -0.185625412660006      -0.962065431433033     
 -0.978784238994432      -0.111920138979184       0.351435701071692     
  0.855837963658464       0.479344740523865      -0.199210835350828     
 -0.575505029692800      -0.616029956447673      -7.460216379158643E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   31.6377257580350        6.27476486254018       -14.8272878719437     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.60913777237170       -3.71245080236158        17.1311487076940     
**************************************************
     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
--------------------------------------------------
  6.298369979576317E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97152453266475       6.003199919753914E-002 -0.281810328417143     
  3.432504400804234E-002   7.88763043493507       8.434395300377741E-002
 -2.828621939698444E-002 -3.091715477749490E-002   8.13396052224098     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.652096558394181        5.08981412528673        4.54848415326436     
   4.72402996083969        4.96532930391303        4.17701791165200     
  0.720381603250132        1.07957756269891        4.69567667172325     
  0.665814499920547        4.76049430582576       0.293476337660149     
   4.48250262560811        1.05021398763595        4.61486956759598     
   4.90934823805464        5.00828962194635       0.117338079990098     
  0.440916458093517       0.948779106057108       0.880587370424887     
   4.44895709060083       0.929397951988044       0.398381919201004     
   2.60101043133093        6.71759397505651        6.72807306782205     
   6.81762676667487        7.08103533793505        6.69467862771346     
   2.55969714925974        2.87619516306245        6.66740796812709     
   6.52312291176213        2.99313492104734        6.49816029241379     
   2.62912022302327        6.90040795175244        2.34812089558725     
   6.71521242133626        6.92452440465245        2.56637144075188     
   2.53741593441408        2.85429536565291        2.40036715653822     
   6.41738224629821        2.84263271322057        2.39298784956652     
   3.18605270347396        6.31385266591910        4.99819290505218     
   2.71618942335391        5.01016140126058        7.35730392042281     
  0.736163513816504        6.66474113304280        6.52685131750934     
   6.49743734739308        7.31243905314571        4.44382989895572     
   6.46677924555878        4.97844434759450        6.24402924991943     
   4.96546978691948        7.28979460977097        6.86849034763583     
   2.84092184448940        2.94215520858093        4.45489712510257     
   2.47751017401829       0.734300917458602        6.18696712818050     
  0.687378480599304        3.16683043235946        6.36445387190763     
   6.05168712162581        2.72911621182066        4.35743348047714     
   6.91434697175005        1.05590681197384        6.95379871405744     
   4.38940923834888        2.67419518743088        6.80917462669875     
   2.40807337927948        7.47121596314931       0.448609109530892     
   1.94325887932545        4.98986165884179        2.16725710898448     
  0.836784734206563        7.21691284914382        3.20166311367536     
   6.99192626975491        6.59602597373251       0.558341806274129     
   6.80647784020163        5.04458743243255        2.81292695648951     
   4.43095712943506        6.62432441020531        2.27908910648944     
   1.96708617626086        2.69779999650280       0.478149223781364     
   2.90619895443856       0.950581790087382        2.63636860740019     
  0.351560536276315        2.63681432592690        3.05599630484940     
   7.00191262030950        3.22202426804363       0.371993206565767     
   6.02120620358089       0.922283815616945        2.14968517844082     
   4.65960303242281        3.49211322094637        2.05008461163922     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.098883371269     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.412619169183947      -0.821442073167773      -0.258208486819549     
  0.640237992034270      -0.670634796463853      -0.121790413051822     
 -0.817028066252453      -0.126682251725454       0.869678146339827     
 -0.362103563268349       0.808308311751102       0.427487523577251     
 -4.690823641337493E-002  -1.23110782286973      -8.989170839860494E-002
  0.408020586659861       9.208110840333768E-002   1.22336964554399     
 -4.899896280608958E-002  9.351506251805146E-002  0.125603838899655     
 -0.243565452127546       4.104747455637747E-002  0.237846260996138     
  0.895548681632786        2.88042018591281      -1.971452050643962E-002
 -0.593176853497867      -0.975259506156411       -1.63196985691846     
  -1.16680519529231       0.136337749283062      -0.875028019231158     
  0.779917029632261      -0.506292417310056      -0.638804952671924     
  -1.23951202058084      -0.599899841832910        1.34391729288487     
 -0.942565066999770       0.793280216071833      -0.616807739070769     
 -0.151051692345419        1.42026701494942       0.811921775267395     
   1.02305313518468        1.35498428920945       0.265078735609804     
  -1.25024259088916       8.839008160075025E-002 -0.456881601809653     
   1.08549420302001       -1.15939024820775      -0.517526621219888     
  -1.33279950685782      -0.447342491433551      -0.386451500851339     
  0.122788190774467      -0.326436758927657       0.192550699309299     
 -0.522112804201479      -0.152870016710753       0.223708158439833     
  -1.39503561417397      -0.553772682072451       0.597323511631685     
 -8.496324843064437E-002  0.799273241119889      -0.260979480066998     
  0.555419609827803       0.612728242090851      -0.279189044014224     
 -8.519016212244149E-002  0.197918063280847      -0.769751964834269     
  0.393564875943021       0.183985851845965        1.07348918828792     
  3.779281165905609E-002  0.544078693634413      -0.739071182866172     
   1.49573896825188       0.333083398087269       0.570737107404105     
  9.427021261841044E-002 -0.467719711492272      -0.459897666493036     
   1.24216600656856      -0.357721312415334        1.55847332378921     
 -0.126041194186053       0.142133557739121      -0.762790758187351     
 -0.124391268697609       0.425551658075988       0.506803970368991     
  3.894406913907154E-002 -0.339273335132412       0.393364337593576     
  0.956776174314126      -0.797074070155795      -0.705723911373102     
   1.39159479164513      -0.688340257241523       0.831208229566471     
  9.847514948808886E-002  0.268330469119103       4.837965627658430E-002
  6.784374341665031E-002 -0.383894629090542      -0.847431180196113     
  -1.45831441040044      -0.297087500964387       9.741475308921879E-002
  0.884928740925501       0.211480434617008      -0.478666747340307     
 -0.626149028162896      -0.549757254685778      -0.476321213759010     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   36.0860694952375        7.18897588899020       -18.0017988191442     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.85292942366054       -4.42779097116307        21.9660614269789     
**************************************************
     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
--------------------------------------------------
  6.298369979576317E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04752762644561       1.725139847662321E-002 -0.304506204832784     
  3.567212516678847E-002   8.06327457780189      -8.215218734997759E-002
 -2.788680159750534E-002 -3.048058664691242E-002   8.01910428863928     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.00999934084808        6.00201440122501        4.23336460765039     
   4.03349686127778        6.02193479698337        4.00099562649862     
  8.192531523204427E-002   1.92427962465066        4.68852132488454     
  3.941122475897833E-002   5.93186057002639       0.580010002565524     
   3.94973861496896        2.20080628201756        3.92327707438964     
   4.02976416846558        6.09145201815431       0.195492597849657     
  9.112174354391157E-002   1.60013044437003       0.685010341000994     
   4.23125902051387        2.08671961302036       0.106965515554087     
   1.87745951530862        8.03786464611008        6.44124158733697     
   6.08546878577522        7.91120383773330        6.26704930336529     
   2.14613055240186        3.98725919016733        6.28297624551382     
   6.31849750149192        4.07570395561569        6.16343226616374     
   2.00083881233552        8.01841090591841        2.37169702580065     
   6.04654909629148        8.00839054422377        2.14310318006936     
   1.91808852097275        3.88487553481081        2.25718320365957     
   6.13677293878821        3.88409791779001        2.04698478307555     
   2.18065473413601       0.314279481227352        4.44144191917056     
   2.45630224183481        6.07978924686936        6.29366832872602     
   7.95070254825888        7.66226239499533        5.75737432414414     
   5.76923587358100       0.228969418770379        4.23626178415316     
   5.83114563252355        5.94779065772428        6.00568802593253     
   4.21982666493372       5.994256316767303E-002   7.23321694513556     
   1.57013723343780        3.80734850154961        4.15446046390292     
   1.47451493461690        1.95817216026598        6.71527322289137     
  0.415431689459983        4.45110736698403        6.46060282787652     
   6.38598379558289        3.67209073766907        4.10151065571334     
   6.32416943059227        2.05956466056336        6.44918161774532     
   3.88866331607655        3.56525966091038        5.81950845046730     
   1.55633120340707        7.76334244969883       0.586858911698837     
   1.72306977086762        5.90177165043680        2.53489760572085     
  0.135620408362260       0.280131102465488        2.91712930163811     
   6.68749804941039        7.58220746957490       1.541428216190862E-002
   6.40577373851902        5.86145863857273        2.47101484769511     
   3.88666881341311        7.73258554243836        2.04083892310586     
   2.61037347447165        4.11130571266590       0.356183725826751     
   2.28729549195892        2.03459241202306        1.94856173926536     
  3.404961736198468E-002   3.86167634009851        2.03538016684358     
   5.80317814888160        4.28257708566492       0.201714919261836     
   5.68467074069658        1.98008286631214        1.79612654543838     
   4.05022305879057        4.16375880579670        2.63386201441535     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.781589949554     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.560959955903465      -0.997782354664978       -1.06967104382220     
  8.153811630488127E-002  0.549255174526954       0.924368778218779     
  -1.00630816524394      -0.288902637263183       0.349445846155436     
  0.995915044059025       -1.84346602512904      -0.162810828881509     
   1.00741333241007       -1.13074766815650       0.798321494318281     
  8.932775113962334E-002 -0.687260670889016      -0.204247403535178     
 -0.500918755951252        1.11269746107548      -0.813838843582949     
  -1.31082735785347        1.83850281264855      -0.899657981340680     
   1.24855906759764      -0.478239289892723      -0.476450530095138     
 -0.384511804550185       0.867972032226036       -1.59618207142101     
 -0.138316823479959       0.292426555277412       0.519890248190558     
  -1.17396124463262       -1.53951987064890       0.226356947319531     
  0.459546372019269      -0.152183801819081        1.78496142085531     
  0.135595891451625      -0.285784310710778       0.767125108432746     
  0.778017818424438        1.52283711422145      -0.226863169152125     
 -0.286069774435767        1.14484962324511        1.66115168991121     
  0.940151613700226      -5.655857602194325E-002 -7.323899515707114E-002
  0.461201417937755      -2.382274598244287E-002 -0.774164926963570     
  0.289537099503369       0.982306340482890       0.564149763664053     
 -0.650878390028397      -0.350424745867158       0.715645513803960     
 -0.294019853976919       9.997801469197372E-002 -0.815174185405275     
 -0.119414510997273      -0.353354616417792       -1.70610312722792     
  0.920909695396248      -0.630110064306738       0.396462288210720     
  0.444131007535469      -0.512620885478707      -4.725007812891512E-002
  -2.61809053898733       0.393683572644911       0.631739810187946     
  4.816576770337200E-002  1.943480121242288E-002  0.150153996625006     
  0.563701482186205      -0.535226968895008       0.575613536855695     
  0.457972443105457      -8.023916753964455E-002  5.093770939921594E-002
  0.138728007849904       0.115123016296533       -1.89986816557387     
  0.300866261477355      -0.550860027589310       0.248761639240856     
  -1.19713390671297       0.113337909469803      -0.859311139675986     
 -0.906657877011872        1.58258359188000        1.69723212730267     
 -0.842240036108652       0.739927219276072      -0.483397864896141     
  0.792822732450547      -0.533070080001174       0.415447987837776     
 -0.738449549360847       0.425093859332012       5.600049229471462E-002
 -0.171349446671921       0.370905590549414       0.592673811538117     
   1.51980119889184       -1.28642317994360       -1.07071102875847     
  5.261308447336940E-002  0.177777285422854      -0.765339984281591     
   1.12727369452616      -0.318517916636393       0.783515842533017     
 -0.988369343494533       0.219843491231958      -4.255987378698928E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.96404377650221       -10.2416921761138       -17.4651464483555     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.60069315953683       0.341582920844720        42.6871768740285     
**************************************************
     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
--------------------------------------------------
  6.405748257189077E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05469009513375       6.373903431001283E-003 -0.317168511674479     
  3.570386520411777E-002   8.06994587730929      -8.286336221993029E-002
 -2.789765258651096E-002 -3.049244689949060E-002   8.02222458955008     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.02212754242895        5.97570718668894        4.22067525150605     
   4.03508091219231        6.00400230604962        3.99190544513703     
  8.247781877393474E-002   1.92480886463520        4.66913705852836     
  3.513646121651889E-002   5.93399750754653       0.572201821626243     
   3.96272724483631        2.20461032667778        3.91773089759620     
   4.03519065135197        6.10517124549913       0.191053119364470     
  8.090481216764754E-002   1.59564510848798       0.691162216424694     
   4.22169850447406        2.09934271138907       9.938051902248263E-002
   1.85308096721621        8.03346875492363        6.44697714391612     
   6.12144018251826        7.91292520871662        6.25413616333989     
   2.17586153935384        4.00186570133988        6.29302661712983     
   6.32367592288999        4.09509095669395        6.12626074610096     
   2.01608923254135        7.99367905566497        2.39206379735127     
   6.07739732922453        8.02442706127959        2.13247420815054     
   1.92179193181482        3.90126749193863        2.23604195814671     
   6.13415945817951        3.91362269591129        2.04730108900181     
   2.12352678542479       0.275975139683081        4.43292762304822     
   2.51143631339174        6.06149019947774        6.33012415341419     
   7.95970113872515        7.64722860841330        5.70188923995062     
   5.77778491841472       0.231868341542256        4.27584631623007     
   5.81598246233020        6.00417874265970        6.02633358514848     
   4.23830400948734       7.235015862006329E-002   7.26435099481090     
   1.59416091247360        3.83558184546158        4.17229335979289     
   1.45302508036902        1.99245971084537        6.72567269932104     
  0.441743430614831        4.44987252241828        6.45855609584957     
   6.44468859113380        3.70104462422108        4.07094216703719     
   6.35786434212857        2.04081428528516        6.44349747889872     
   3.89498348884747        3.53454781659058        5.81534619201123     
   1.54651878455548        7.78912852466184       0.574415783664647     
   1.72955654875207        5.87855143806405        2.49466818904998     
  0.112395851178596       0.342083686521814        2.90825916664716     
   6.64532207403791        7.58702689822084      -3.599205562399293E-004
   6.40186201215491        5.86491181129958        2.44749554516546     
   3.88088010471749        7.74612978339838        2.03975615018547     
   2.61234093255583        4.09665597661357       0.374049342394609     
   2.33993822361178        1.99555347728548        2.01238892041367     
   8.03979393197088        3.85648974916330        1.68518691097599     
   5.79376259471568        4.22521230346725       0.178558775571874     
   5.65061349052335        1.97269809035295        1.77670051422710     
   4.03082757922234        4.17089238729870        2.62548834376410     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.480271698252     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.614225795931251       -1.08658230306404       -1.23254730307095     
  9.313400040358029E-002  0.826515812272920        1.06336789983741     
 -0.767997630741226      -4.249528875798994E-002  0.726058811360740     
  0.776423163820421       -1.62180533194342      -0.261917620869031     
  0.851240352219138       -1.43440336468859       0.660100604065316     
  0.220896540105544      -0.588355109634772      -0.218770924541482     
 -0.429483402273420        1.38714118741139      -0.896203508840461     
  -1.33534816342258        1.72420213414411      -0.907312110075182     
   1.44721881597725      -0.192313219806957      -0.393429445497211     
 -0.922764992100162        1.23883120735316       -1.64803884330232     
 -0.510085065129874       0.112227519300962       0.442865563262758     
  -1.02886524317868       -1.71604925977477       0.552709802922432     
 -0.127400594323734       0.325668935780611        1.19720394728792     
 -0.177721446923694      -0.243019289763635       0.893404631227216     
  0.788860201127375       0.911610855160751       0.187747042784231     
 -0.400585160724929       0.643838153553070        1.20614833552621     
   1.15996357651380      -0.187981710184909       0.204739875068244     
  0.289062581579123      -8.180221181984261E-002 -0.909222592154663     
  0.154016897649934       0.943516899546959       0.910584696025439     
 -0.666372770240928      -0.359270837962082       0.472158147919164     
 -0.219638012518904      -0.341989134772324      -0.921450061630262     
 -7.599282038366426E-002 -0.525605165778804       -1.95234934655910     
  0.792216352843258      -0.574931689585233       4.894733378956889E-002
  0.577141720366864      -0.734955631385130      -0.162230078305285     
  -2.82921508710978       0.753607435259092       0.687585833859261     
 -0.239161129615981       0.125170712047349       4.354513930927439E-002
  0.510931853540270      -0.717106829334570       0.461256544041372     
  0.719021217406811       6.763674681836980E-002  5.570328907386492E-002
  9.827162464844921E-002 -0.134108301613496       -1.61048152349619     
  0.131881268255625      -0.337539205246990       0.256170556528800     
 -0.991366173119491      -0.292536375561940       -1.05233885933086     
 -0.185156412731223        1.21383055515394        1.76916243247486     
 -0.756860564062275       0.912257108133209      -0.462811647497671     
  0.973495782203583      -0.785104941803141       0.591367330548617     
 -0.814215507606098       0.468259411189643      -4.533538530920222E-002
 -0.494954319442051       0.941116629551429       0.376638848282242     
   1.89480099188352       -1.20279654562844      -0.885089783094858     
  4.808500519801440E-002  0.548843088589926      -0.399003278198079     
   1.42185739658208      -0.157951075497377        1.23508566633677     
 -0.574728052770159       0.224060193867485      -7.224740260337208E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.7096701388366       -27.6155473659744       -26.3791406739204     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.48806518080008        2.76669195357659        41.6133475184978     
**************************************************
     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
--------------------------------------------------
  6.405748257189077E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06128044023397      -7.475097305369264E-003 -0.325585088751282     
  3.573082509944837E-002   8.07618441820538      -8.274212453058429E-002
 -2.790721641263999E-002 -3.050290026862533E-002   8.02497475503062     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.03464363036384        5.94482770884218        4.21149876071511     
   4.03559524071587        5.98466607617291        3.98697184116166     
  8.114154286609479E-002   1.92444203136762        4.65102233310301     
  3.227196515914884E-002   5.93286180875638       0.564820757062464     
   3.97612529856637        2.20417408454574        3.91480293064208     
   4.04106164313499        6.11695255915328       0.188720657223314     
  6.975052100203839E-002   1.59400099634936       0.695537685180441     
   4.21085053742018        2.11318995364668       9.323911156708876E-002
   1.83627650050745        8.02649131700909        6.45368832568929     
   6.15314705612429        7.91626911922168        6.23792233757763     
   2.20303968757964        4.01714400051652        6.30181323068575     
   6.32185019771146        4.10711848426875        6.09452133709305     
   2.03098063628929        7.96934591757248        2.41802718568879     
   6.10983851036895        8.03856107951381        2.12692516300480     
   1.92692505306316        3.92178120715315        2.21652991467740     
   6.13087692687812        3.94444394351895        2.05584530641849     
   2.08419893369626       0.231156697865209        4.42275389992409     
   2.56315807614139        6.04567212036741        6.35339750295342     
   7.97238678297564        7.63998171441775        5.66188121426721     
   5.77287274924215       0.225280305326941        4.32096650614263     
   5.80116591974639        6.04750906309260        6.03282545993163     
   4.25617793901192       7.469026907876454E-002   7.26768524981229     
   1.62761375693486        3.85624377971574        4.19579217957835     
   1.44540376713282        2.00507802600808        6.73609081540767     
  0.424382296296579        4.45849886898768        6.47045406754352     
   6.49632937911674        3.73156462924213        4.04209343873450     
   6.40166174794215        2.01669015113504        6.45110589625587     
   3.91277391521388        3.49974659107128        5.82243603711269     
   1.53877946499738        7.81128885067588       0.543587571449760     
   1.73919264695705        5.85728185066449        2.46046391618346     
  7.698430763931274E-002  0.400116117989897        2.88443251903993     
   6.60018289742274        7.60626979394905       1.127419048866165E-002
   6.38432014297096        5.87518092831683        2.42016550975466     
   3.88671058569560        7.74413446074608        2.05191276792156     
   2.60518203310698        4.08789964068606       0.388058077493850     
   2.38793857374018        1.96050438545232        2.08250300000471     
   8.00553416883698        3.81380491380326        1.63054349533212     
   5.77895291155825        4.17228409561193       0.154413031639655     
   5.63769304946323        1.96364513571566        1.77863801587430     
   4.00788948944804        4.17725810915030        2.61403094741743     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.469772012395     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.684827204052461       -1.10952007236854       -1.21214366150871     
  9.678922478588539E-002   1.02036687504977        1.13484501302493     
 -0.504344425289280       0.173647905632338        1.00708290077054     
  0.522013510105853       -1.33065677759428      -0.362950309423785     
  0.656195085891068       -1.59027123039648       0.455935318751506     
  0.413852817009951      -0.465108648877512      -0.160651309660813     
 -0.416389768574984        1.61656201518046       -1.02046275406663     
  -1.20318178653940        1.39320804880420      -0.818857184998486     
   1.62675280504381       2.460856046192772E-002 -0.328931365826038     
  -1.35145083986442        1.50483957154358       -1.36089818035058     
  -1.20033508502126      -1.731793735822366E-002  0.352672255941068     
 -0.925304494471372       -1.78947677067197       0.853971622453696     
 -0.560958566720353       0.718159139435389       0.324561915791911     
 -0.529844176780007      -0.225191322516423       0.922292141325343     
  0.924022210308262       0.109332706313313       0.548155864108280     
 -0.258059995469535       0.128341518641342       0.536540963171956     
   1.18644564270829      -0.303680896079684       0.485006343782696     
  3.918236712707240E-002 -7.534241410011898E-002  -1.04501350623668     
  3.262116793946662E-002  0.795340758515827        1.03951997313833     
 -0.593968897582281      -0.321457894941953       0.160711510152871     
 -0.125484758014216      -0.717835242205866      -0.953264582595467     
 -0.162648967872755      -0.417055804257978       -1.99212798910658     
  0.578592587611056      -0.476906949207170      -3.285251750288264E-002
  0.676835948248803      -0.841375659455437      -0.328440993788702     
  -2.12505450961983       0.844896370794123       0.604324694642305     
 -0.440461260196683       0.179032683535927       3.097964646545011E-002
  0.399023020298474      -0.817089808201005       0.275009229160750     
  0.654605527393617       0.283065813117957       0.148045581882220     
  0.200801609774580      -0.373890015197287       -1.06356409221742     
 -9.815008975170283E-002  0.346760728951402       0.307057707323828     
 -0.641269966049654      -0.686265111484552       -1.00906840852670     
  0.457184882847582       0.753822942967901        1.59775894486890     
 -0.548364085654815       0.913121771781487      -0.382180668422696     
  0.993797054620119      -0.918095815617266       0.679903580002416     
 -0.759778114104817       0.485684254106377      -0.363082765926911     
 -0.660539641046082       0.946124161143991       9.518038489266775E-002
  0.917381170597209      -0.865558027160458      -0.525426082659083     
  3.285317838654792E-002  0.860428137069453      -3.077083573724792E-003
   1.43833582255654       8.992378895520865E-003   1.42630030662288     
  0.569639366604613       0.250103860110213      -2.161715962182723E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.8988829843482       -29.3826116817826       -28.7978441332842     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.02439836189536        4.59155833411166        44.0945211355088     
**************************************************
     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
--------------------------------------------------
  6.405748257189077E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06630349128783      -1.964671558678224E-002 -0.332587412182528     
  3.576125082003905E-002   8.08125652390012      -8.510149105349241E-002
 -2.791728733641761E-002 -3.051390790115051E-002   8.02787074106681     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.04588354140889        5.91405354444451        4.19993817858256     
   4.03547709029571        5.96862098206829        3.98279755556995     
  7.834812973510427E-002   1.92485445339066        4.63546520473990     
  3.046006869617756E-002   5.92824731286867       0.556232617517767     
   3.99074280768962        2.20079627981688        3.91323212903500     
   4.04573890314541        6.12839963839767       0.186091546153237     
  5.806237433716276E-002   1.59425726722365       0.696852882252871     
   4.19789036569320        2.12951763665309       8.676220646733576E-002
   1.82596856189031        8.01795624284102        6.45968332829873     
   6.17838031588342        7.92492114287684        6.21641384056991     
   2.22446187851897        4.03367187693619        6.30769928843471     
   6.31471251023255        4.11226831836494        6.06888673569043     
   2.04326007672173        7.94631566105992        2.44197685642833     
   6.13770511874668        8.05322902043185        2.12230045701660     
   1.93317954158416        3.94410073973830        2.19932248252938     
   6.12320008815255        3.97587306312415        2.06814595581693     
   2.06356588016684       0.180161753011502        4.41420086415294     
   2.61268279556433        6.03179646603092        6.36119702969067     
   7.98724936491548        7.64072158511925        5.63667829583133     
   5.75569445671609       0.217224058457554        4.37505661545627     
   5.78598537508883        6.07244698406366        6.02369945825309     
   4.27265205015826       7.391757223336846E-002   7.24567214088493     
   1.66629781278756        3.86928557704112        4.22105413042124     
   1.45047074954941        1.99820222915631        6.74800060936809     
  0.370328923352530        4.47775033100983        6.49655636907361     
   6.54019864405309        3.76796762169891        4.01603196843782     
   6.45593888381642        1.98737116669501        6.46634419849689     
   3.94546932762656        3.46812739823306        5.82870826521605     
   1.53122377032465        7.82505431796048       0.498694303469278     
   1.74101066427791        5.83773169614297        2.43084125225860     
  4.012822903692326E-002  0.442973354097814        2.85040707013543     
   6.55856556731697        7.63922413727085       4.111868268687847E-002
   6.35508318855596        5.89948179252367        2.38547667633788     
   3.90016257223286        7.73046388027486        2.07603079722502     
   2.59014019101834        4.09078418990756       0.391664584466878     
   2.42280684406981        1.93514599601969        2.15538985224052     
   7.98789877253351        3.76216814333392        1.56726319813645     
   5.75970596622508        4.13077900804118       0.131500544647654     
   5.64426381591173        1.96543187669807        1.79975094126152     
   3.99416982503980        4.19127597440621        2.60189919653099     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.608509279213     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.641111914508368      -0.937911549534227       -1.09047413912454     
  0.166103485612331        1.25501480532246        1.26306895445456     
 -0.283732446239264       0.230865326446573        1.21402316372000     
  0.156068679923200      -0.951321776439745      -0.437145691818207     
  0.592671214161285       -1.69979292111265       0.319438535166322     
  0.695279929893832      -0.282214246312183      -7.979822912150157E-002
 -0.433370588018224        1.70220141435157       -1.19897467358401     
 -0.871650861867878       0.899256425460890      -0.596663125146640     
   1.77749318214626       0.176865291761144      -0.324369700720997     
  -1.67969177474770        1.54986117947639      -0.767813512958915     
  -1.70416618885398      -0.191298954880034       0.239888098127613     
 -0.917955863542105       -1.76476463173976        1.11764965531335     
 -0.796177498274563       0.991692615317850      -0.472268973452478     
 -0.896450690110768      -0.257169516016748       0.855981990185935     
  0.864179307173812      -0.585756293023242       0.868236814454712     
 -0.173401327631529      -0.393172809750035      -0.168788768913945     
   1.05535142276375      -0.345872858513167       0.810294958808510     
 -0.265493551641909      -0.154985486351109       -1.16118926580106     
 -8.468102964740072E-002  0.531879560626983       0.925260714193448     
 -0.461507670379575      -0.212379103172096      -0.206542137867511     
  1.646607876539190E-002 -0.916687219182913      -0.899605475844498     
 -0.328602737899646      -0.139610605057826       -1.84252750222700     
  0.323676418703167      -0.339703026482578      -0.105186156205702     
  0.767439652066887      -0.697631449928645      -0.537497152086012     
 -0.951990569010986       0.767350919399978       0.386213673264382     
 -0.526504470564492       0.146338355707706       0.142526186122366     
  0.223646247819499      -0.786122628125489       2.784135517190739E-002
  0.243280245432911       0.557219183742725       0.339690357160393     
  0.376739690887918      -0.592724754896875      -0.541360996415684     
 -0.298154750205055       0.729165169864304       0.334989752872392     
 -0.271302839762871      -0.932327856918938      -0.650497794771559     
  0.929168594581709       0.287766102065778        1.12051516953286     
 -0.216202358888483       0.794109020703392      -0.202513725311391     
  0.939417726991192      -0.932895544384417       0.638036157223194     
 -0.698760915747285       0.429094013426230      -0.554011822133218     
 -0.797154569683334        1.09645819926574      -0.250642805593447     
  0.803099484885835      -0.373633437597416      -9.701239412265542E-002
 -3.307759165443560E-003   1.10304058884508       0.227717293604412     
   1.13570624031776       7.682523304141359E-002   1.34007137346527     
  0.974793442428181       0.158595721604513       1.546493258837046E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.3360230828345       -32.8916540196081       -30.6354731157622     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.233293335038023        5.45886506280304        44.7273019154476     
**************************************************
     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
--------------------------------------------------
  6.405748257189077E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07024878511413      -3.348131382076195E-002 -0.337412612007978     
  3.579617501978425E-002   8.08672375804211      -8.825960428012550E-002
 -2.792596723317154E-002 -3.052339512557564E-002   8.03036672459041     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.05712993611453        5.88080079333029        4.18755874185370     
   4.03411627354166        5.95410090598436        3.98070299242551     
  7.624216595451665E-002   1.92554070079372        4.62056551751104     
  2.878500595395466E-002   5.92257765383391       0.546332520379757     
   4.00602500094574        2.19346106491741        3.91328342953793     
   4.05211546682729        6.13921622059678       0.184747297907438     
  4.721258065962841E-002   1.59616353713605       0.694560309915256     
   4.18231078574245        2.14668281279837       8.135045250463331E-002
   1.82324817578342        8.01103108337471        6.46365732344402     
   6.19613082935323        7.94082800661444        6.19047852159361     
   2.23704142197513        4.04778811462856        6.31530731556764     
   6.30096216463009        4.10963095951923        6.05008941329682     
   2.05089416504339        7.92548831281964        2.46234756048413     
   6.12448057993434      -2.183056608273515E-002   2.20851661705349     
   1.94477118607333        3.96326160120067        2.18611476355948     
   6.11583849629056        4.00443881625792        2.08030657545722     
   2.05647847373237       0.122467658773074        4.41449426739006     
   2.65709832915171        6.01717684910818        6.35395042313660     
   8.00253048392712        7.64485219145729        5.62786713465215     
   5.73349290394004       0.204746802202431        4.42932270358054     
   5.76992224615501        6.08276992437628        6.00527477027179     
   4.28237972852569       7.198607559177683E-002   7.19726469145380     
   1.70403868665844        3.87187492890816        4.24844929972199     
   1.47031599916620        1.97889472828723        6.75530299677554     
  0.300838030746188        4.50756480340503        6.52326755064222     
   6.57566888255146        3.80908445705615        3.99681857643648     
   6.51310681861311        1.94589471210640        6.48609081594336     
   3.98688738219104        3.44100785986662        5.84205408048570     
   1.53001299247711        7.83260094281935       0.447482028555822     
   1.73094229469255        5.82932920329906        2.40372445968418     
  2.821687441313065E-003  0.472422277600036        2.81034481468143     
   6.52552396876659        7.67403028891386       8.734408717967483E-002
   6.32015391658041        5.93125929576997        2.35211107343974     
   3.92473247275379        7.69985996711683        2.10717692709851     
   2.57282276805982        4.10146088886640       0.387005216911809     
   2.44606074271410        1.92480813293410        2.22403901114378     
   7.99072348568487        3.70583333737779        1.50531891631447     
   5.73450246871786        4.10393360955375       0.114307590451926     
   5.66159258447397        1.96818960264565        1.84175897015385     
   3.98889266033042        4.20551964707086        2.59139453283024     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.727028545552     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.520464929500518      -0.626440260836891      -0.870746199103173     
  0.290469953922970        1.52494561366937        1.44545437715884     
 -0.112882289959573       0.202825735447737        1.29562176661784     
 -0.211864099615927      -0.616060461877924      -0.460087228463929     
  0.573874411174853       -1.74357995371119       0.282315423234691     
  0.989326781370763      -5.816997350228418E-002 -7.864287936176156E-002
 -0.438988576208535        1.67422118372801       -1.37097617900697     
 -0.415922971419313       0.352055146395150      -0.337339452506770     
   1.88883296327957       0.243266174641243      -0.399161396370140     
  -1.90145836397860        1.30236881626117       4.959559829663290E-002
  -1.74537177289956      -0.383679650816035       0.112271568111626     
 -0.997429310584468       -1.62546688952823        1.29688817369191     
 -0.796887807898647        1.10966051613231       -1.06804138880294     
  -1.32456444082935      -0.332114799789236       0.740006573009966     
  0.701703803059089       -1.06306588701961        1.08246024208427     
 -0.140522141863961      -0.814110739028453      -0.702550262865542     
  0.825215688380538      -0.301326871646630        1.09930483468768     
 -0.545157070908372      -0.289300707168380       -1.18837030057154     
 -0.180573365193475       0.243369011046928       0.659918210611899     
 -0.322403981275212      -2.520028671769747E-002 -0.655614389192385     
  0.177740058547718      -0.878219621346779      -0.773272066329091     
 -0.457624734972638       0.177672558679547       -1.52866950695360     
  9.532820684667269E-002 -0.184923337652230      -0.158641423766088     
  0.805900356620568      -0.388748217233780      -0.698219390961136     
  7.079355393247348E-002  0.606906768570281       0.167613805288600     
 -0.514455597642184       1.197866427733845E-002  0.285633651736218     
  6.294033124568739E-003 -0.673987170869547      -0.242153848821203     
 -0.241393439102227       0.770773093741003       0.476699069350086     
  0.539121679831165      -0.728725207356810      -0.150295239403138     
 -0.409204189694683       0.774306242923727       0.379356201709518     
  0.122886999731318       -1.02895321702501      -0.100342947880021     
   1.12040952244766      -6.314152817179003E-002  0.445889684801783     
  0.146285363707095       0.717485420656488       9.577239404769986E-003
  0.794943695125251      -0.773990768282240       0.522608446781149     
 -0.617385272060524       0.343798172119602      -0.660972781821453     
 -0.898025366440791        1.17980474067877      -0.594362272224529     
   1.08204298473017       0.145799509983389       0.272849625563725     
  5.554121741649883E-003   1.19092184298606       0.358457191160041     
  0.698855745750142       1.946658425211203E-002   1.07115573926104     
  0.818986406811467       3.911047949070175E-004 -8.740331765939014E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.7053256090356       -36.5712705236168       -30.3711995942149     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.29078287861591        5.92027986257757        43.6376606310038     
**************************************************
     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
--------------------------------------------------
  6.405748257189077E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21612825014804      -0.188921218329933      -3.413654522413036E-002
  3.482885830843330E-002   8.04358776067302       0.136540620171059     
 -2.741016606258365E-002 -2.995961866507317E-002   7.88204339037526     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.253957491200312        6.41668189245441        5.31267609328520     
   4.08479871825342        6.14869457998585        5.29824188686601     
   8.03501461932619        2.19420524098424        5.26533001567115     
   7.90490407492924        6.22154289564940        1.38633611179111     
   3.95264273225916        2.34750760855087        5.69480243178105     
   3.86762383175666        6.50038630370417        1.30289595179751     
   7.89722592187277        2.03080516991458        1.16126259771976     
   3.55544116073418        2.32145939958824        1.56721652153781     
   1.85755926134251       0.238656964930952        7.20773556445377     
   5.98098802277821       0.101783421782690        7.04588623457085     
   1.54101318087750        4.24475417398063        7.46536639760084     
   5.88558345639282        4.08241646071433        7.35686917636241     
   1.89284325666428       0.188094653474248        3.27579126259972     
   5.91699807307342       0.320888748617589        3.36178211201488     
   1.92426991613188        4.39814264485558        3.49382260431116     
   6.15764145534562        4.21953165304027        3.29261917576393     
   2.09387141791061        7.74825218266238        5.44148086474792     
   1.91425203324517        6.05583090320850        7.68097668838824     
   7.97649795657091      -0.124878460813943        6.77941782996278     
   5.38954692948310       0.310590037887431        5.24523961097570     
   5.54674559645097        6.00501902375122        7.30364612474971     
   3.73758630138564       0.628709196926144        7.57552741075987     
   2.32355901394549        4.45996274293920        5.53820818171772     
   1.47353767178398        2.39933157314375        7.12416034510373     
   7.99075619238975        4.34230673728636        6.64894309442741     
   5.40133798506322        4.01172261419401        5.14281439679661     
   6.36034845617138        2.17124348830357        7.15241180546211     
   4.07807808345539        3.83542524182521        7.73023565172982     
   1.75303277754616       0.562904561805219        1.37510485569518     
   1.49406168738535        6.44408906946318        3.15462222042664     
   7.93533610694133       0.636820082244077        3.42440605515098     
   6.29643119913925      -0.114630447898026        1.17860509486768     
   6.21780430224657        6.25051659810861        3.55361517047740     
   4.18675105759931        7.92780191337271        3.08182630022655     
   1.74412369184243        3.84800390948689        1.36769843378986     
   2.27792380520427        2.03025731940549        3.75140550524502     
  7.562205393732105E-003   4.18160795901777        3.75070210424122     
   6.90263149291058        4.20666959869193        1.41309061166179     
   5.55544592791294        2.37892400875362        2.99053701575686     
   3.55013841854102        5.04222984566914        3.19567637246279     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.162159195672     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.65717427596921       -1.42069387525398      -0.269748195553630     
  0.369951735007212      -0.220223766288682      -0.746418030572010     
  0.463769381706054       0.546378600141726      -8.824706522853473E-002
  0.692840978326010       0.308413489430520       0.115945974264587     
  -1.20511574844605      -0.268932283203604      -0.967605273168594     
  0.225429079560815      -0.656689237819553       0.171306602570944     
  0.299339575949718      -0.150526083260526        1.08940514383594     
  0.411558619922301      -0.510275883888215       0.395365026159721     
 -0.627451515421919       0.245207337270589       0.359879670863664     
 -0.243196069682203      -0.230695795898198        1.49033546642408     
   1.47339578944849       0.308579348919427       -1.63252909221975     
   1.59441358676686       0.904494645582158      -0.717106420172205     
  0.282849492007100        1.51365890581925       0.924938781507554     
  0.645686108026281      -0.745118415560405       -1.47979341469364     
  -1.54605072387214      -0.603556029361033      -8.727052683107116E-002
 -0.489820684148475       8.408037304576578E-002  0.664753176668737     
  0.808212450006935       0.699880461068514      -0.415469187456039     
 -0.136951107766663        1.23296503432014       0.635879798270943     
  0.497256477192588       0.145123547882546       0.576844023597303     
  0.502048721415727       0.228887811116816       0.319324437308622     
  9.294287995986715E-002  0.755824058075394       9.599523087586635E-002
  0.675342289207993      -0.575813997349531      -0.420052191245092     
 -0.344185898895559       0.204696634209748      -0.935112166989751     
 -0.357903226881832       -1.00079746366367      -0.414258598684340     
  -1.06721864203431       0.138424264835368       0.690890804858031     
  0.790086887387150       0.406272079801825      -5.375375393790190E-002
 -0.465200243666279      -0.118986304610699       0.219844995009674     
  8.267208080769264E-002 -0.322657995197239       0.112681981585665     
 -0.603834545707547      -0.158895168851629      -0.322508564876814     
  -1.04326780814202       4.582649385902098E-002 -0.345788560414599     
 -0.807706502557635      -0.300553353581863       0.153294876329233     
 -3.127842532367141E-002  0.898510652946299      -0.443924719383183     
  0.826634026254529      -0.575767999504115      -4.877184307870330E-002
  -1.27577699136677       0.512022884270532       9.378465297254024E-002
 -0.736483620752938      -4.984632244011482E-003   1.84792167292753     
  0.214236606557089       0.351205623769394      -2.911526869496728E-002
  0.237389493741602      -0.273958666906621       0.456290149445559     
  -1.13123715464435      -4.436815502257368E-002 -0.105614579066405     
  0.404557072119574      -0.646803941298479      -8.749830160010480E-002
   2.19105464501755      -0.681465715370698      -0.796929391326166     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.7844009810902       -10.0050490503782       -16.1943004087733     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.9087571416469       -8.00141822897825        4.13932980777563     
**************************************************
     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
--------------------------------------------------
  6.483330782023963E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22160561248379      -0.191672890979338      -3.390802644864968E-002
  3.483653573712320E-002   8.04518727421023       0.136350626699290     
 -2.741818751412314E-002 -2.996838620152167E-002   7.88435003196189     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.259301411051027        6.43892360372262        5.30810615356563     
   4.09681372628963        6.14487810854599        5.30570756816283     
   8.03154956636548        2.19736128553335        5.27445110917132     
   7.91467683503973        6.22949452703591        1.39709609153744     
   3.94144859489750        2.35227357226119        5.68452054653724     
   3.87422673538824        6.49535753664920        1.29496221892881     
   7.89675367839934        2.03843059038067        1.19069096776508     
   3.55254050155364        2.31579148684602        1.57928268375336     
   1.84748743469474       0.223801586855117        7.21362919060056     
   5.99083165715134       8.716551160408129E-002   7.04166152331401     
   1.56295114467254        4.24236027666784        7.45810207633599     
   5.88572328825339        4.06811368108891        7.37284457859071     
   1.88310437291959       0.178227468755258        3.24412554466301     
   5.90534142082760       0.303253138594204        3.33092265961068     
   1.92499869134149        4.38443450790289        3.48951166389724     
   6.16995581614972        4.19663613073520        3.28359244986696     
   2.11349280436246        7.79953682830725        5.44036440518966     
   1.95421810485962        6.10421680562115        7.65665597005431     
   8.02628588448536        7.82019199207167        6.93020824861168     
   5.40107997161654       0.260140087863584        5.27037654179436     
   5.53121206870456        5.96784996323620        7.27047393861900     
   3.73787491179863       0.613698206823139        7.61516123068927     
   2.34998782674169        4.48433297952402        5.60585623105525     
   1.51035947749183        2.39487982379604        7.08307064699408     
   8.01265787704413        4.36571692255454        6.62277391262262     
   5.41904449393295        4.02204786390204        5.18054134623929     
   6.38450210918250        2.13513018555156        7.19784883743654     
   4.11308061342591        3.82262195281260        7.73963321432431     
   1.74565673168394       0.524946941182575        1.40948380554472     
   1.56757417687483        6.38403054716522        3.10435350377676     
   7.93272554386579       0.653762886966568        3.39943298323032     
   6.31490230266137        7.87060690176381        1.32654366082886     
   6.16988591941080        6.25977548653958        3.52658185185588     
   4.19553821491917        7.92916155118355        3.12723279990505     
   1.73143617293688        3.80842504096630        1.36755914664644     
   2.26760433222628        1.98041735052291        3.70175271250742     
  2.479187546068705E-002   4.26846824196492        3.77955468690129     
   6.85845424760849        4.18978848235386        1.39198431705085     
   5.55863322958527        2.40311919865491        2.92797364303485     
   3.53295334481850        5.06935691074618        3.20018711585630     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.619453101142     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.34465605005167       -1.62705610282087      -0.472020671693529     
  0.219982606317876       2.343410470640732E-002 -0.831462246941319     
  0.504231910090360       0.630338241084276      -8.353134490268875E-002
  0.704757043406279      -1.540064097637533E-002  5.509228347520014E-002
  -1.16572658713868      -0.488909455929633      -0.731535142813174     
  0.241602465975317      -0.521457267988597       0.369593460841919     
  0.346128673390381      -0.195628211028741        1.05934809895965     
  0.436002773511947      -0.656362784040080       0.149190239607731     
 -0.305256287140521       0.192276217063155       0.384040842082342     
 -0.265507674848560      -0.421619900032659        1.80867182117450     
   1.52605027576052       0.720339389436085       -1.48387148261280     
   1.88393196993944       0.942675396560307      -0.946843669750056     
  0.409580613187152       0.736565759330718        1.52330443599443     
  0.862994245377889      -0.787169056564267       -1.02065549072085     
  -1.36715432450817      -0.157760683311799      -3.627394829306014E-002
 -0.586773029864564       0.635317819378169       0.777903596954427     
  0.513949307761449       0.456716269944100      -0.575434919608877     
 -0.238645652335960       0.478012742239126       0.793745282702772     
  0.372963539005742       0.696312001120052       0.796695409674160     
  0.547602815239581       0.673555166331988      -6.293564816395721E-002
  0.195655720665805        1.02333670517993       0.333492152111944     
  0.537104061584014      -0.443594432652599      -0.596797844938187     
 -0.320355016641756      -0.134560080758450       -1.38056830530849     
 -0.509690801715114       -1.00039884795219      -0.340831841721092     
  -1.18881061567655      -0.134637371860817       0.859316756062327     
  0.750851565450505      -8.846399480669054E-002 -0.313024240442147     
 -0.370345440751985      -4.172853699327243E-002 -8.386945442117145E-002
 -0.298495250296064      -0.473030219894246       0.222079443323672     
 -0.690998163430612       9.822115851886018E-002  -1.10127294998812     
  -1.51455108236810       0.844333429782524      -0.126452322502215     
 -0.833224706563780      -0.296234181498494       0.264996389885507     
 -4.561757483558496E-002   1.11135321464838      -0.640936373208643     
   1.09559597900861      -0.801890158637006      -1.075907275566452E-002
  -1.64083558601345       0.516943209487095      -0.253686965943283     
 -0.831769687610687       0.136048014841505        1.54237671532232     
  0.280085826597235        1.16174195127039       0.270474586411721     
 -0.111535838533178      -0.762696405726695       0.343807459916967     
 -0.692651880599169       0.202981830261406      -1.999727738194095E-002
  0.424383352297834      -0.961639987753100       0.231158007427980     
   2.47195614983466       -1.28522755475890      -0.707246508650516     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.5721990034584       -13.1170158959758       -12.6741577933022     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.61656355171490       -7.71169330176036        4.77524151143285     
**************************************************
     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
--------------------------------------------------
  6.483330782023963E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22435686295422      -0.191131456780176      -3.351965947810659E-002
  3.484919208496633E-002   8.04613543078595       0.133896004810212     
 -2.742742903527100E-002 -2.997848728771307E-002   7.88700751570081     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.262385481999230        6.45673974880956        5.30103730008555     
   4.10750048715607        6.14290269451645        5.30937982949462     
   8.02551459776860        2.20417268425215        5.28284595769973     
   7.92383701072404        6.23881441210292        1.40623327386369     
   3.92653260115801        2.35777100152981        5.67312799593198     
   3.88084878134983        6.48872979871619        1.28504361783498     
   7.89416252429713        2.04883484382493        1.22206389966496     
   3.55099621019627        2.31008806070049        1.59030278030469     
   1.83495657853506       0.209733929086475        7.22075012908694     
   5.99688621303431       7.087177222644564E-002   7.04637768602917     
   1.59128583923830        4.24462942097528        7.44167456642719     
   5.89314735599389        4.05985372020119        7.38406716379725     
   1.87601898582672       0.173455589589355        3.22030954308416     
   5.89636805902542       0.287867964240315        3.29679287285791     
   1.91873683316465        4.37326187536511        3.48306432892719     
   6.17776873595246        4.17792753410300        3.27739619911085     
   2.14006255992849        7.86227538657386        5.42466267223677     
   1.99452965121956        6.15971130322254        7.64294103053683     
   8.04836149702031        7.73315081474697        6.95978944466769     
   5.41777280294548       0.220715641397255        5.29370929581800     
   5.52184499777494        5.94856081964124        7.24490506820741     
   3.74772784032573       0.594313842566562        7.64920139741629     
   2.37141918202059        4.50646543703280        5.65871578372990     
   1.54175167758436        2.37822379613348        7.03601968318464     
   8.01495198259196        4.39414572034157        6.61535946659363     
   5.44634066070701        4.03175721808841        5.21247996100870     
   6.39847709595418        2.09897986618023        7.24140207329627     
   4.14132563585677        3.81052717032770        7.75172627369134     
   1.72760031365906       0.484616477825290        1.42531457729082     
   1.61654317368357        6.33433866026362        3.04872859143802     
   7.90883248627149       0.663856558463006        3.37708096364652     
   6.29859220556596        7.82997559775083        1.31859217530970     
   6.13910808207789        6.25411454517265        3.49781140183505     
   4.14424900142146      -0.106568584893953        3.03811819387945     
   1.70996004208410        3.77110572370398        1.38951961018893     
   2.26233832262996        1.94410921553975        3.65393691367565     
  3.140648761950032E-002   4.34007776399803        3.80989462462015     
   6.80728827109199        4.17986864839786        1.36440666177547     
   5.56709876749839        2.41791114109849        2.86646734615442     
   3.54918736111745        5.08148900423558        3.19182964692883     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.172943699137     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.07960793702246       -1.72099544968492      -0.563309800816678     
  0.127158025083237       0.266148515536325      -0.949817711807403     
  0.475411054074105       0.698843296009012       2.861095670683521E-002
  0.704902584160401      -0.273131600983088      -7.437850030617038E-002
  -1.08240937082626      -0.694009110353038      -0.491140534688071     
  0.250380166444170      -0.419973013985134       0.548219959954429     
  0.385769077206952      -0.216735572928352       0.947579011467468     
  0.423039257946923      -0.750201255332258      -0.104317552377043     
  7.066406045968034E-002  0.215941092917778       0.345835623482967     
 -0.272965000372036      -0.506301328604364        2.00148104698047     
   1.53629244377587       0.746420588429718      -0.810387276657469     
   2.04730294952324       0.994029948214621       -1.17496476492638     
  0.565600467772315      -1.668518812580725E-002   2.02423665023089     
  0.816835026068965      -0.804828571973517      -0.605641115717573     
 -0.750074167821207       0.357059471782858      -0.223934387276480     
 -0.689737888006706        1.10805432345144       0.763248440236110     
  0.136927199670963       0.111782997945816      -0.582874493689403     
 -0.282168931034015      -0.180248808208512       0.794382737156766     
  0.209561979288255        1.12391686685230       0.933125678866981     
  0.596788535401762       0.966325974707820      -0.379695556885594     
  0.266414459160209        1.14249132626771       0.487821004045154     
  0.284861624468408      -0.309694826307891      -0.747761822663579     
 -0.261337667279545      -0.347668442587325       -1.76596081508219     
 -0.557505949386029      -0.798118534622411      -0.239169734155992     
  -1.38743957904454      -0.342656204999560       0.890303260616463     
  0.596296795617850      -0.541767265952135      -0.362535823968951     
 -0.259118350381335       6.093223378766986E-002 -0.386493086854608     
 -0.414129851089359      -0.523060350504001       0.210426974453012     
 -0.751779586555586       0.364605670396183       -1.66820252338366     
  -1.76282733628287        1.42526839100786       9.318447827966113E-002
 -0.710402429751172      -0.268720877945484       0.384788111067260     
 -7.707133794336392E-002   1.21996559057325      -0.644248255981852     
   1.24039356743175      -0.832046053649130       2.422320003095838E-002
  -1.62553888368849       0.477099319171776      -0.529524825461070     
 -0.895252361404109       0.283291993313499       0.896704732917337     
  0.261518781539003        1.87663418584703       0.549836688153334     
 -0.275075452743890       -1.15579217009599       0.176345559853205     
 -0.368889790604105       0.407619726700084       8.777987923420326E-002
  0.447605096204193       -1.21029829832772       0.527663854034153     
   2.06442384015124       -1.92628766312473      -0.432639931143907     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.4250190180056       -17.1804929496609       -9.12846742502270     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.95346105925771       -8.33758344878595        5.50565933082581     
**************************************************
     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
--------------------------------------------------
  6.483330782023963E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22708028185850      -0.190202394620512      -3.459777292722634E-002
  3.487208367432860E-002   8.04622833404467       0.127399402006738     
 -2.743115422384616E-002 -2.998255896063663E-002   7.88807872766003     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.260891899542040        6.47182124381826        5.28787731053935     
   4.11839147929007        6.14126324777948        5.30658540494165     
   8.02031159002072        2.21158168538171        5.28738234319924     
   7.93566178410391        6.24722515658867        1.41009744053706     
   3.90947481659518        2.36038366802850        5.65919121678410     
   3.88887593605215        6.48183533527291        1.27286045066262     
   7.89208101925925        2.06069170242335        1.25344735417556     
   3.55138570870088        2.30464957653502        1.59927155888731     
   1.82206910844106       0.196523244999158        7.22961828608161     
   6.00176450079421       5.174201138888068E-002   7.05409674180668     
   1.62633985022290        4.25143763805684        7.41178277823393     
   5.91046209442982        4.05653440536874        7.38753312330338     
   1.87181123129297       0.170601198599129        3.20492309757736     
   5.88971417520482       0.270864021100623        3.25745818936709     
   1.91085749780702        4.36342068284424        3.47174608540994     
   6.18090155059569        4.16266494573304        3.27131470077037     
   2.17271138424105        7.92886623578892        5.38850674882205     
   2.03181421490657        6.20892823663625        7.63692134350252     
   8.06976177599631        7.66017260576710        6.99614521967925     
   5.44620282018928       0.195880553091588        5.31461168163061     
   5.51797021415818        5.94543334291937        7.22587027505276     
   3.76203115281275       0.574430656940782        7.66905058345152     
   2.39180214011368        4.51871854179133        5.68672399751736     
   1.56354321746808        2.34976282435991        6.97988868560017     
   8.00156091669835        4.41880621072474        6.61677235420785     
   5.48360215396217        4.03637500938726        5.23578387613187     
   6.41265719894676        2.06560268864653        7.27947728764052     
   4.15603908150410        3.79093022482351        7.75911016442732     
   1.70009726660615       0.446361316607072        1.41641861453929     
   1.63447482833200        6.30578868670692        2.99223328850926     
   7.87192903769337       0.666134219363214        3.35776468183144     
   6.28516368126599        7.80547557406143        1.28943963389522     
   6.13012930250444        6.22814389998930        3.46462771213446     
   4.10208159700484      -9.035743588537377E-002   3.07928309564291     
   1.67542942225662        3.73641308245039        1.41722659429867     
   2.25922876041920        1.93125267530178        3.60810610967755     
  2.281950882243344E-002   4.39377916471680        3.83892385337788     
   6.75883240994925        4.17259722327324        1.33059107709216     
   5.58205393568685        2.42051343477377        2.80975708052740     
   3.59857177996321        5.06796347445020        3.17443181044550     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.087037689387     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.929827015996000       -1.59737366244433      -0.556536730509727     
  0.165190779133046       0.546873469215433       -1.08457945077485     
  0.330078568836245       0.655015264875785       0.129901717014341     
  0.588503061671980      -0.416949748686628      -0.234110037615948     
 -0.904532629085170      -0.950921115806951      -0.300043761598999     
  0.317276319257340      -0.293232669998288       0.714074040821216     
  0.351200180321744      -0.315907000106328       0.781848880890802     
  0.455107678683513      -0.849880624623050      -0.339236790191985     
  0.397890342618009       0.324039029321217       0.215225426741169     
 -0.263967266128610      -0.476829310910310        2.14633095787206     
   1.27290270073228       0.478628628454364      -1.437668065073764E-002
   1.88075563701478       0.983307036866825       -1.34900471055083     
  0.745700117562623      -0.388318061103685        2.12169634564836     
  0.475859619893817      -0.743030795136826      -0.261253301389787     
 -0.180355593319717       0.821846213668860      -0.469670005149700     
 -0.830016308345498        1.42631657056484       0.642843790312334     
 -0.296598100151278      -0.310778855482081      -0.429320383671411     
 -0.286244084519874      -0.712838594937688       0.592922116281162     
  8.351073673921428E-002   1.32862779928887       0.864626678267787     
  0.557832984424222        1.05543818266398      -0.691127137520563     
  0.287268678801772        1.06638806768388       0.535428019736424     
  6.911864523622158E-002 -0.185362495528566      -0.815049352903964     
 -0.281578945857192      -0.406030655343141       -1.98435766243531     
 -0.513075853290775      -0.432659300117157      -0.108867080313463     
  -1.23400982498173      -0.479622166155759       0.952635014883471     
  0.365004081695596      -0.862280947776803      -0.242677643716508     
 -0.149750199308052       0.205491762593657      -0.660454957925212     
 -0.292562894700000      -0.434992540568094       7.983167874174728E-002
 -0.764646818496180       0.553149803807934       -1.65821244653045     
  -1.60816040669465        1.40047555702762       0.366099717539719     
 -0.451001863765060      -0.265412628734608       0.493256077793284     
 -9.945243769058208E-002   1.17630007976513      -0.461527278494044     
   1.24146227197693      -0.674175084205646       5.779838516898428E-002
  -1.13263716635181       0.369770110067765      -0.730557967615040     
 -0.861269905673103       0.507175901093693       0.110394759195722     
  0.139030112140777        2.39981318787645       0.767619811539954     
 -6.772796843071863E-002  -1.43192487679536      -6.806756144150706E-003
 -0.135427527087124       0.601945953059073       0.181296961357869     
  0.457079986591774       -1.33469609345406       0.761679100787445     
   1.11979694842394       -2.31492377616080      -0.134947921345381     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.7526164144898       -22.1374212272153       -6.71812961037770     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.16777295887567       -8.46419603256941        6.05082395600325     
**************************************************
     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
--------------------------------------------------
  6.483330782023963E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01980070499584      -0.174818582519870       0.103608748087506     
  3.484302789328218E-002   7.97736684920233       4.847084264696649E-002
 -2.793743530445955E-002 -3.053592985477267E-002   8.03366447232738     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.85990771583273        6.69471451586159        5.31614633089054     
   3.98642888010192        6.42073844987478        5.16060402426992     
  0.132551675269251        2.76170756083820        5.23979343929309     
   7.90762182990340        6.33057112674067        1.33012836826342     
   4.17937153303579        2.55848916893169        5.05760240337148     
   3.94386066396037        6.67561183576072        1.26842021665561     
   8.02089176440954        2.57362988658077        1.15672874482024     
   3.80259888798171        2.58426294732187        1.36094910615630     
   2.10581519966837       0.677481645745498        7.18279350695864     
   6.01760991724438       0.502591047847538        7.29797063733398     
   1.89262588321103        4.77939176508070        7.04409227497300     
   5.94127692383939        4.62923982730777        7.15620664810147     
   1.89577521704065       0.677636155215213        3.17415287956727     
   6.03975827801032       0.581847847053870        3.27155316612128     
   1.91913156901124        4.56194691775512        3.05125779404803     
   6.01721819245865        4.52589876478349        3.09504344209849     
   1.94485919114392       0.126268399666121        5.08742717947428     
   1.99637799259135        6.56830014497323        7.76128459919145     
   7.91155767846035       0.247469633192156        6.91415227008525     
   5.73384426968249       0.856937432407712        5.17715026980032     
   5.66651357877601        6.48902140122043        6.77002722901169     
   3.96986909847308       0.783315263636562        7.72296878272017     
   1.68905506039060        4.76657547158591        5.05457422278115     
   1.50602929010034        2.71556002961793        7.04023914903033     
   7.94118324578559        4.73971565336890        7.79980569671521     
   6.09230786475520        4.36883795538258        5.04109393559333     
   6.16124870108573        2.75472247624022        7.40429641495810     
   3.92845229470123        4.38975823546045        6.69720579636514     
   1.95273673371924        1.07151248398921        1.34286428750791     
   1.61015847094421        6.85189691961120        2.76359779318991     
  6.610579685943804E-002   1.03486711902163        3.43340027619835     
   6.12655237086045       0.222680484923927        1.27066969422010     
   6.46881494794062        6.52876176258180        3.52958835295655     
   3.91031734702635       0.376578056249808        3.08116906263362     
   2.12002318202132        3.84607498926904        1.36220213144643     
   2.26207414465343        2.46092459311036        3.56194218849788     
  3.053407102708218E-002   4.26727788283428        2.66070202104774     
   5.56598362813601        4.89244264135580        1.12850762364292     
   5.45626293222634        2.55275384880586        3.06170347943852     
   4.06992830744353        4.94569648817769        3.31162560525096     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.063494543268     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.15308333220851      -0.707819946413710      -0.576133028802175     
 -0.384211948607632       0.447012878478649      -0.770829053023476     
 -0.792543168140610      -0.451810889774247      -0.755970157885551     
  0.152311557370398        2.05329519938200       0.471738138939283     
 -0.435180509485565       0.494549015304205       0.617144277255246     
 -9.978801660555860E-002  0.824855346022986       0.402520099901424     
 -7.770503916030046E-002  -1.59360545143042       -1.07463086068461     
   2.43997822759414       -1.48072220465945      -0.836526726302575     
  -1.47240363298910      -0.500145033257855       4.597865995910518E-003
  -1.22954198651556       0.903007970394403      -7.234080598871626E-002
  0.181665799223682       -1.23956511024213        1.44409526009354     
 -0.680611795759099       -1.21024622934013       0.226690671869047     
  0.974160942920641      -0.902973117190066       0.438518936543241     
 -0.650023646811492      -0.175757535731158      -0.867599636648284     
  0.410751266626778       0.149326988659873        1.81906684286830     
 -0.636680869477578       0.257611137627538       0.677754612183699     
   1.06556634032035       0.136388374970725       0.551964710117167     
  0.862456353926620      -0.544399244676033      -0.482098940333028     
 -8.485118320971555E-002  0.927312956118614        1.19702357758834     
  0.555517643712281      -0.644220536298225       0.547568342502664     
  0.568429776476780       0.412278557117941       0.640758006711042     
  0.895314454036071      -0.374314034708208       -1.13106318697596     
 -0.605682167779949       0.781007947999597      -0.772205532305428     
  0.498065768204494       0.435429071171475      -0.293849184169666     
  0.418781780308855      -0.622657228300209       -1.81806751083791     
  0.931501893021900      -0.563955660329390       0.375665165831395     
  0.386890053855422      -0.854917364641254      -0.120563202764894     
 -0.882217575633141       0.518567307307382       0.365566761139744     
  -1.13088961842078      -5.522646388033068E-002 -0.915808546393795     
  0.351440018786548       -1.57928952785045       2.562062461806644E-002
  -1.21419334215357       0.423945339845055       3.035539176824826E-002
  0.618050128688645      -2.125979541632816E-002 -1.837387335547813E-002
 -0.812390921792398       0.458935748346460      -0.816172698341417     
 -2.469008530848823E-002 -0.836938546037224      -5.597358168937865E-002
 -0.844725887387285        2.88462674917571      -0.961333861614730     
  0.380570222346987       0.910746443081075        1.03216620211468     
  -1.08785929926191        1.12311029297841        1.12351005395817     
  0.624132501723874       9.270060578813810E-002  0.679848201612587     
   1.27652011383210      -3.150001578343797E-002 -0.321723023036337     
  -1.60297052023241       0.146738593966878      -1.346129259452312E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.9960286368071       -2.81457895035946        1.42220826748581     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.70577219557276        14.5177191086086        6.63874926630378     
**************************************************
     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
--------------------------------------------------
  6.483330782023963E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02574018252203      -0.173766795061926       0.114811761037879     
  3.477922979249575E-002   7.96801892163398       5.505077600518428E-002
 -2.796008272008916E-002 -3.056068373383931E-002   8.04017694336620     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.86558110331590        6.68930139946080        5.33708951989537     
   3.98908458962734        6.40434317587855        5.16841045051976     
  0.154630541058505        2.75192888522786        5.25185307721479     
   7.92386235888300        6.32020508833483        1.35310119331891     
   4.17242717029464        2.56818261718411        5.07503283786438     
   3.93854954176377        6.68033897799605        1.27207394142192     
   8.02704107379168        2.57967572198048        1.17372861420289     
   3.80096294009873        2.58858935482239        1.37155705915793     
   2.08104678507478       0.638511050215463        7.22275115817441     
   6.02578481206012       0.509454395934797        7.31522096067597     
   1.90758727862592        4.76969852858414        7.04969907096031     
   5.92708982263703        4.63089112065248        7.19480527283638     
   1.86872529631438       0.667618360663538        3.18428335114740     
   6.04077089639044       0.568273786572187        3.27301568377042     
   1.90810870390688        4.51851541850173        3.01541947749398     
   6.02645439325816        4.54239881341308        3.12302492926089     
   1.96798356902429       0.126378550280069        5.08614140277881     
   2.01925658757233        6.57768275598640        7.85161148096299     
   7.87728203319148       0.284956065459542        6.92310749744484     
   5.76264174358611       0.841057620862432        5.10033755256927     
   5.70838531446873        6.50641857967425        6.81905445021429     
   3.93054645901726       0.741463663625962        7.76422652214318     
   1.68796462922615        4.76550978102514        5.01581923707531     
   1.47525040271366        2.73383867085305        7.00581295568144     
   7.94205838640440        4.71365189584524        7.80779548652248     
   6.11265224779710        4.33442975436074        5.12159398014614     
   6.14864290481809        2.72862563476904        7.48421869133084     
   3.92518781670297        4.45589512754144        6.70898748259286     
   1.94410955821657        1.08033633630382        1.35080366203527     
   1.64730175360474        6.80413849580665        2.72388980215336     
  5.082031245616141E-002  0.993050483185420        3.42904583621627     
   6.12166866256865       0.235076270814913        1.32581373616469     
   6.45182745128079        6.53561672916413        3.57232251297439     
   3.90106006554731       0.390237173692674        3.13218263650224     
   2.08598815333031        3.85954549132426        1.42469935281908     
   2.24231211791582        2.46389896253659        3.53624655195002     
   7.99449705741869        4.11865994805421        2.87187453727851     
   5.56881431786460        4.93760913310898        1.17786951147456     
   5.46798566169836        2.55630806406166        3.07874938685449     
   4.02145381384440        4.91946495902346        3.32653044531221     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.079138931731     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.08281109912337      -0.804853078031451      -0.524574454965958     
 -0.339860108602695       0.601510630035053      -0.875968842924760     
  -1.21452999299232      -0.198394145166790       -1.22076675612518     
  5.370462712905078E-002   1.90433473608146       0.364408354352026     
 -0.214594449357843       0.259147798462736       0.207666930939732     
 -9.367452228482463E-002  0.840553564428245       0.734700559504065     
 -0.367082782347836       -1.33959325278410      -0.705150054992396     
   2.41027687855939       -1.54877431760530      -0.614024757667014     
  -1.45126369478153      -0.251957067517297      -0.118138060885588     
  -1.58014170992809       0.903455342535555       0.117233771359173     
 -3.905879701336927E-002 -0.766230203880895        1.03273473704273     
 -0.340344930882065       -1.18904163862726       0.269055449029061     
   1.52034924919051       -1.04861017864000       0.152542870610840     
 -0.799632247329789       2.208298882162357E-002  -1.09287119752136     
  3.411555559050904E-002   1.32283623770425        4.30308885047324     
 -0.980242297480253       4.308058585962603E-002  0.981503044988153     
  0.727019093243424       8.176332301870583E-002  0.739773285270643     
  0.402663503322348      -0.657787389352189      -0.852016844382131     
  0.541848397053470       0.713455654026438        1.10309914243416     
  0.239916609640335      -0.316371096969040        1.48934522155942     
  0.393119123760742       0.320409653450862       0.429803220293248     
   1.23052716206112      -6.217166854559523E-002  -1.24079721050097     
 -0.510366018881782       0.768794988894274      -0.219815718446379     
   1.06098218604868      -5.903887456538644E-003  0.439478336352734     
  0.328316187706466      -0.335498019155871       -1.48511560664665     
  0.662461763087503      -0.345288953907699      -1.909770711804515E-002
  0.105646395667002      -0.766475780035788      -0.161143734166177     
 -0.779159966165578       0.106245692409660       0.455738269420665     
  -1.20151717426737       7.042421411323811E-002 -0.927747068264299     
  0.264587210421882       -1.04000819787535       0.272440933928832     
  -1.20287285711778       0.404172792672667       2.570606357767467E-002
  0.688168398972548      -3.611074720193158E-002 -0.247447173070238     
 -0.850408249402454       0.250576014418396      -0.777388926453824     
  7.081866309031196E-002 -0.764592930655895      -0.281377711932615     
 -0.455145419590118        1.79447045802619       -3.17780368865882     
  0.396539645498326       0.663418383164332        1.27193360932988     
 -0.602984055076121       0.564286384249594       0.177949917568504     
  0.716094320992467      -0.180353020100594       0.360623200772624     
   1.01425000188673       3.310969798520041E-002 -0.435444686629276     
 -0.894506105458137      -1.688439935320036E-002  4.360829279783594E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.9745568027586       -6.27677019016767        11.7263585666430     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.35223104025126        14.1127725068567        3.22540153076970     
**************************************************
     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
--------------------------------------------------
  6.590750323339627E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03294039218954      -0.170977708476349       0.126274595162513     
  3.470505188838661E-002   7.95817222835422       6.399741270189210E-002
 -2.799376310186651E-002 -3.059749676854377E-002   8.04986204450560     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.87344113857789        6.68359332894850        5.36032671725309     
   3.99206752275283        6.38816511624695        5.17897454562087     
  0.173554604983357        2.74097960688021        5.26451961234327     
   7.94033741099227        6.31427504429398        1.38048915051078     
   4.16541314560714        2.58104167212907        5.09712768981892     
   3.93390257505501        6.68557171206262        1.28012197612174     
   8.03310529396163        2.58520876189257        1.19271439912822     
   3.80354027731601        2.58930404433477        1.38160507314608     
   2.05236715915345       0.596596280312589        7.26470266972222     
   6.02957358415034       0.521276114568027        7.33582888110378     
   1.92289235816943        4.75492139723308        7.06640043051752     
   5.91338618558080        4.62660484008814        7.24113761090742     
   1.84873686136033       0.651532405695947        3.19743649762883     
   6.04103729740003       0.555355538956769        3.26864576300354     
   1.90199158441917        4.48141201015863        3.00132198007256     
   6.03304610754864        4.55692465590187        3.15973442799167     
   2.00039642737744       0.133515394933800        5.09428359733734     
   2.04830134780935        6.57684482589262        7.93814882767406     
   7.85636423411025       0.333864556256568        6.95699122589189     
   5.79684565434670       0.825821024356814        5.04029728457860     
   5.75163231980048        6.52480205708552        6.88142291139412     
   3.91118767313853       0.698896219506754        7.78506321984675     
   1.67897717662684        4.77787029322191        4.97349468229601     
   1.45957228187239        2.75334018516152        6.98245777480251     
   7.95388708074860        4.68564825625791        7.79545915407068     
   6.14550578077894        4.29396695910267        5.21030373528174     
   6.14309580703965        2.69594116703010        7.56547134321268     
   3.91659080533801        4.52571814747251        6.73575069345376     
   1.91712240599418        1.09317128307297        1.35218207692934     
   1.68755428948491        6.74659942660697        2.69204322991474     
  2.357080527470076E-002  0.958527198782000        3.42098888125497     
   6.12296420104736       0.248600569720464        1.38704944909093     
   6.42356284111427        6.54463621345958        3.60654735802750     
   3.89099569859600       0.397380251301037        3.18284572982008     
   2.04255455491467        3.89566670984909        1.44600355353950     
   2.22898903793306        2.47063332320200        3.53112709798727     
   7.92805575063704        4.15789921086200        2.98745380439416     
   5.58336670771585        4.98342686096660        1.22949510576232     
   5.49484641982241        2.56448765408670        3.09513559574094     
   3.96084397081007        4.89049414842864        3.34539278088523     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.876942843795     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.883879628635187      -0.741208788674984      -0.363570003120863     
 -0.283739250895761       0.857505628317479      -0.906395033914043     
  -1.63224654882711      -5.510215979110286E-003  -1.59518311068689     
 -3.526788147624348E-002   1.60594814930598       0.134112897043421     
  5.444475417041398E-002 -3.504884312145697E-002 -0.127120175471424     
  3.998505787533809E-002  0.769186833894606        1.02106049290529     
 -0.638083532664289       -1.16707454346541      -0.458863071210545     
   2.04313637989253       -1.46474544085553      -0.399514214285099     
  -1.29830769629087       5.991213662605817E-002 -0.269414123142828     
  -1.84078682146910       0.856276599907460       0.294616390657037     
 -0.312049265170418      -0.374438161255761       0.745459356487830     
  6.181263960343991E-002  -1.00880849706708       0.278481764328135     
   1.81768681318303      -0.952959157540480      -0.108811919212745     
 -0.863098254754648       0.242493470617749       -1.13654584747570     
 -0.388932017081022        2.34883527040833        6.47776259227379     
  -1.37699237501130      -0.133517988446084        1.11973043445127     
  0.303952130905308      -2.244603013105930E-002  0.813570813844883     
 -0.156073495862903      -0.824593242108550       -1.27511730520169     
   1.08167049275105       0.334616467925421       0.817259788346383     
 -0.100660499723852       2.808879412973205E-002   2.53542267928894     
  0.261344844224842       0.177845744247223       0.176842286731270     
   1.36346970607588       0.330968038506151       -1.16035795033602     
 -0.372854099216047       0.728360997567852       0.491088330606084     
   1.56100157707375      -0.311706551764133       0.994822170492934     
  0.229348296849502       6.324478200613373E-002  -1.00098966606016     
  0.291356124195479      -0.100193344963310      -0.292578338812397     
 -0.192328375294236      -0.652898761848750      -0.174392104751401     
 -0.672213869492843      -0.347625698153689       0.478724801363869     
  -1.07609790241891       0.135866821358209      -0.784717719082352     
  0.109013513930163      -0.468562465525394       0.528607213052798     
 -0.850143101779246       0.300247243826994       3.447437270430000E-002
  0.698701635454303      -9.728618014652850E-002 -0.818464627153545     
 -0.786882618949186      -0.138519526073411      -0.606605447860536     
  0.136499223703546      -0.616232287073740      -0.544825409830968     
  0.119269292978892       0.621577922308751       -5.13236930948000     
  0.334280727130582       0.360349418538728        1.22903097004420     
  9.466207100847512E-002  0.101920830736496      -0.657104165059918     
  0.774544286041504      -0.472873295603421       7.787748231041332E-002
  0.622674811005323       0.171464127765487      -0.543742591202174     
  3.101142121220842E-002 -0.167452978967227       9.705189605343190E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.3319932453601       -12.9939530919863        21.3168454086291     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.09811326071148        11.7168448893297        1.23106355832749     
**************************************************
     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
--------------------------------------------------
  6.590750323339627E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90978290268841      -9.722446178675202E-002 -0.101895020729231     
  3.442505067869110E-002   7.94426856227336       0.127271006257086     
 -2.843393942929748E-002 -3.107861442821682E-002   8.17643876448803     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.12196773484475       0.144972540395833        6.00672735538004     
   4.97324488839717      -1.173115500818224E-002   5.63788896547524     
   1.26170694966512        4.21400028396863        5.70885056827131     
   1.09995236849788       0.415411591692437        1.80283719736672     
   5.29634048951502        3.87076552905104        5.68643441894578     
   5.21103143598141       5.844673598458663E-002   1.40102405102119     
   1.29716569704877        4.23197132311471        1.78176338041707     
   5.01662812988908        4.07955724634734        1.18771469320621     
   3.03278371061065        2.13741204092737        7.72163414685636     
   7.14966599119808        2.18003279327643        7.67916844971931     
   3.26059359007042        6.11413249103153        7.77004030557896     
   7.26759681204675        5.87140956588901        7.76544972301333     
   3.21554312784059        2.06331367456283        3.63059532562925     
   7.19794268188576        2.05195267801108        3.52424811815485     
   3.42865331411014        6.09323190592673        3.62966199356248     
   7.11154380282178        6.20885404218279        3.63387522534911     
   3.41043679624508        1.97177477377126        5.63014130732609     
   2.55158327585846       0.170109971262895        7.88136410165798     
  0.831337884811808        2.28456541438660        6.95237813512997     
   6.40896678683603        1.72164244318313        6.01511805287199     
   7.54810449872733      -8.182148017490028E-002   7.98127996474301     
   5.10157813163291        1.59646713793920        7.94493350192105     
   3.22795380302477        6.15205707870022        5.88350850876634     
   3.51736630675861        3.92234777253365        7.49440891527209     
   1.41994553384409        5.80867616205406        8.01138223770202     
   7.45322953745933        6.26368899602138        5.66051081652241     
   7.00410341439178        4.11531848729638        7.29199729413270     
   5.20188228522272        6.25660031607851        7.83162501780108     
   3.12974141626775        2.17207845974728        1.60382130301730     
   3.36744299511717       0.215546609122171        3.41181427110674     
   1.23456138121032        1.68806779080474        3.72394475801674     
   7.58801553084875        2.44300853445267        1.33276208402827     
   6.90859973315580       0.179024899076890        3.02344571686899     
   5.29682773248734        2.58857369543911        3.33038726761524     
   3.33922339307571        5.79441117007565        1.59966102650083     
   2.94801338241029        4.21583990506800        3.77360643039294     
   1.18430113304557        6.38108120990684        3.44439292243741     
   6.98541645533119        5.46373657253743        1.66990034613534     
   7.60631913360533        3.91615397806015        3.93290174191942     
   5.26601209200601        5.88885724181729        4.14538536460536     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.253373566353     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.096084582494538E-003 -0.506296896904834      -0.550634499855887     
  0.278549666518271      -9.429457020376855E-003  0.400735782829786     
  0.655507734911018        1.10009255633023      -0.494346098335296     
   1.33925631783153       -1.74998280774405      -0.873520355701510     
  -1.03169381666846       5.595179410820487E-002  -1.86012762496846     
 -0.657600567879985       0.160858451129431      -0.331744224208110     
 -0.399166119507218        1.53864811238211        1.08135831367418     
   1.13482180979347      -0.556937336094241        1.86013287070887     
  0.494024715923525       -2.08962059308094      -0.208373847277011     
  -2.15262798284802       -2.31872077230711       0.139717644999502     
 -0.539096105184425      -0.419612876260223       0.989540298007988     
  0.348390341868907        2.72699241054973       0.627395174391656     
  0.699317147505477        1.25768756004715      -7.861378836899501E-002
 -0.583144179937336        1.32308701606927       5.847688173484054E-002
  -2.12239990691382       0.146458221541712       0.359678020803372     
   1.55928938324564       -2.35122030943668       0.228929354891038     
 -7.966581299951662E-002 -0.260438471676304      -0.109868456811627     
  0.994796850892875        1.48119033948615      -0.198356210622926     
   2.74005679469281       0.478011907782597       0.320324481549828     
  0.990174952526317       0.279792925283859       -2.35375050321533     
 -0.846258225819619      -8.362999158628642E-002 -8.606311607161569E-002
  0.292574026142227       0.838728504219906        1.25562701838922     
 -0.691145794624082       0.688461435678415      -0.469612169023392     
  4.469844115324567E-002  0.204600222182183       7.282843512857577E-002
  -1.57691494736522       -1.22317512104431      -0.586151056727667     
 -0.137758528441644       0.273908466044603       4.861938875067145E-002
 -0.577417851146853       -1.08821338929620       0.179483078409380     
 -0.136654678500156       0.422709897684421      -0.389166029030210     
 -0.921919735727443       0.947012011421054      -0.379792962687137     
   1.48856009831158       -1.64519589177719       3.164186259323969E-002
 -0.784770218111055       0.992574451029350        1.10616270199308     
  3.957503277979963E-002 -0.301109046182093       6.304995022695861E-002
 -0.636315048505129       0.486137619892224       0.236114380117615     
 -0.121111584059402      -0.472756806630902       0.233965459074294     
   1.10911286803690       0.272025147266792      -0.363954504471151     
 -0.125504642467569       -1.08580359644007       0.197195746644786     
 -0.269449585512698       5.351098236131558E-003 -1.269091934896219E-002
 -0.221156390549513       0.605644980113595      -8.839323627687144E-002
 -5.942681585807612E-002 -0.507690356975624       0.409143031140795     
  0.447736538631910       0.388626084599076      -0.453732979407918     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.39999905065106       -7.98074280055936       -18.9226786731381     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.17012273950384       -2.03491370685225        14.7694093024082     
**************************************************
     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
--------------------------------------------------
  6.590750323339627E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91012729239606      -0.110492867181496      -8.196363837589836E-002
  3.443814640421697E-002   7.94562620361625       0.125208700922239     
 -2.837078211857362E-002 -3.100958277985119E-002   8.15827730342964     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.14255428479822       0.141566257885072        5.98702016341005     
   4.97967343439971      -9.197092567883085E-003   5.63191854032397     
   1.26811880081304        4.22164384015862        5.69843827125624     
   1.10337042092634       0.417106577092894        1.79948210465461     
   5.29131039879484        3.87033762148924        5.68568618320205     
   5.21277355830171       5.651419703592654E-002   1.41128102385268     
   1.31132637382069        4.22105701936230        1.79267720179340     
   5.04119414974847        4.06339068406448        1.21157609558002     
   3.05120798960556        2.16106340964440        7.72307338070262     
   7.16769326531926        2.17926992255445        7.68977465592122     
   3.24482020333555        6.11858108050521        7.78281552833951     
   7.22988653585337        5.86740781685276        7.75164239662606     
   3.21653391960170        2.06157709247131        3.63950006308216     
   7.18947021017600        2.06374486342039        3.52418157922208     
   3.44198136734158        6.11268009926213        3.63855674571773     
   7.11143667882226        6.21283491575697        3.67278956005413     
   3.42712755110829        1.94425308810569        5.64632222844613     
   2.55934406615360       0.202357121734452        7.86744914065817     
  0.846505508797123        2.29107701632066        6.93942159901177     
   6.39313512408421        1.66207367750404        5.99472249761053     
   7.56607457933030      -8.233696743154820E-002   8.00405673787169     
   5.10178853442018        1.59511929314190        7.96551761341920     
   3.23529972531910        6.14235893300863        5.85214305902176     
   3.51069765971656        3.94350978386249        7.49446254107053     
   1.41005044772172        5.83404939565135        7.95812556204864     
   7.42404740345886        6.20368476757554        5.67117906145220     
   7.03029011580555        4.12434005033718        7.23908809555760     
   5.26440343808963        6.19951430179016        7.84149182594222     
   3.11628657196148        2.19016991535690        1.58551369083781     
   3.37347887155224       0.178717102992627        3.45014820902141     
   1.26705799551348        1.72058122487940        3.69863620252122     
   7.63445701487664        2.43084762956360        1.31858980184314     
   6.85045079069547       0.171050872807011        2.96575397343174     
   5.29291205724036        2.61607714781644        3.35581062522656     
   3.37699531566552        5.72051733452016        1.58884269849026     
   2.93198439906009        4.19754431289771        3.78440973222114     
   1.16215953886812        6.35215978784715        3.40315439480603     
   6.99371841815249        5.48176546380299        1.67298391807538     
   7.59444183720379        3.91525955944546        3.88269332727204     
   5.24573720572743        5.85507956664028        4.13831106738370     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.174994538116     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.634631627621389E-002 -0.418602958390061      -0.200615543612514     
  5.965386591670702E-002 -0.195100731568433       0.407370276248289     
  0.542896683098888        1.07748163347585      -0.550310322143326     
   1.24347346539997       -1.78286008736329      -0.978835287551749     
  -1.05875996129912       8.104211359413353E-003  -1.79664488702348     
 -0.785038488380513      -0.113383740548720      -0.533528888048899     
 -0.379933292213628        1.69651176386711        1.05068481152427     
   1.09012346919232      -0.470336502275013        1.77387017444110     
  0.359415828041050       -2.28099000537023      -0.352011481144566     
  -2.37347302035555       -2.48397547018186      -0.679391288182360     
  0.142280756266672      -0.546146733414637       0.395188580648062     
  0.884876594862164        2.78551508217351       0.916106786569940     
  0.853946207470310        1.31056141572818      -0.113185986601090     
 -0.522828460075404        1.01485032127348       3.590548524517578E-002
  -2.36313804517511      -0.383094874339269       0.336424940859425     
   1.35019920618534       -2.45047318601255      -0.326784141895911     
 -0.189994510477133      -9.739872667247074E-002 -9.270084576257459E-002
  0.976253658072646        1.19975199528827      -0.190436783675062     
   2.65942992577650       0.379387075607663       0.127465609481087     
   1.45021152459962       0.750001486418388       -1.81277727392364     
 -0.956401977629647      -0.227583947786246      -0.334299118743661     
  0.448033781112466        1.06546746344161        1.01636944902399     
 -0.802858313916157       0.730765225322482       0.120609190794184     
  0.105055983200530       2.654550551307644E-002 -5.947709260717040E-002
  -1.78350960266294       -1.16479491725548      -0.478194427633216     
  8.169677969636228E-002  0.691562423027127      -5.603796661481945E-002
 -0.566196548592855       -1.39595169454059       0.374792287911204     
 -0.843628820020759       0.579246004799606      -0.556819166124959     
 -0.817325854875243       0.830235792122521      -9.764243228251916E-002
   1.45411641838767       -1.67000322996888      -0.177308352045889     
  -1.23869212304686       0.826156282025788        1.17550108810053     
 -0.115902322719135      -0.220376462487005       0.468522956019702     
  7.971949749289151E-003  0.706903287388421       0.806117607098339     
 -0.197277389647003      -0.587854028327289       0.135071233001129     
  0.720911290648671       0.672409811380479      -0.184261956698889     
 -4.510377522047281E-003 -0.500441211244312       0.200697204300709     
  0.151791387413104       0.257085521407824       0.220931164903168     
 -0.208332448036060       0.446298160118101      -0.188784557679601     
  0.132061034025587      -0.533582053653381       0.675931836530336     
  0.512380591467291       0.468580285804500      -0.451475626741762     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.28774196205349       -3.32351777186186       -14.7495638775598     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.42875132098495       -2.69222797518630        13.6596107410971     
**************************************************
     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
--------------------------------------------------
  6.590750323339627E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91915583228326       0.166598787547289      -0.193022805535896     
  3.543886747943036E-002   8.08551392087668       1.344848093723405E-002
 -2.804451600151725E-002 -3.065297025660119E-002   8.06445650374376     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.47231282064150       0.600690658171456        5.68745973585656     
   5.46317289344414       0.865233246124989        5.54323223212500     
   1.35469947873964        4.72668673440638        5.43435102040497     
   1.67172272529256       0.392273346744082        1.40705526694259     
   5.28507993586042        4.74504503164046        5.37493484807780     
   5.63650280738190       0.884467353150498        1.59741796666839     
   1.71054674669636        4.69395115943998        1.37781992268657     
   5.41662731512252        4.81701950092897        1.28048667455018     
   3.58741646494706        2.72708446786627        7.54632659903835     
   7.73634320632698        2.98966671455081        7.52436968739110     
   3.48843184887580        6.85915030868869        7.52375292052499     
   7.57191396725715        6.89581029983125        7.32186111206958     
   3.36217200347147        2.78135814190089        3.37670100964883     
   7.35868052412777        2.74993437610363        3.31620997072427     
   3.38145842333106        6.68594835472186        3.39111472356736     
   7.37386224367365        6.78420841646590        3.39304621457493     
   4.00460343763158        2.68069462962029        5.32685758665103     
   2.97791285747189       0.947629080333417        7.67734648899744     
   1.54783672573021        3.22067142016586        7.21044587470932     
   6.85961316384325        2.93075350385497        5.12090235278789     
   7.57211671623864       0.732059928286042        7.38975045467622     
   5.41882198671728        2.45640947371588        7.91355260252455     
   3.39072027863142        7.32173540453743        5.32374287619570     
   3.85381057270763        4.62864252747691        7.42037115214568     
   1.58049862026551        6.58742262306159        7.65435281671631     
   7.57478836778957        6.48191962638527        5.30160566823833     
   7.47999985772518        4.84014989252221        7.88671797960812     
   5.34647355113183        7.10285022871192        7.47697728487189     
   2.94223225908697        2.96529486986318        1.46331402073493     
   3.91158252902866       0.924268652943221        3.07237815801098     
   1.23645224245741        2.46809095035528        4.41000468384733     
  1.135358999851199E-002   2.29583946554497        1.72776230242929     
   7.06132215630481       0.587649175028402        3.79751093812942     
   5.52815321959794        2.98222885295933        2.70114235439265     
   3.49226924368270        6.45674314170707        1.48735653030590     
   3.27000870352577        4.79076284983860        3.84690705320849     
   1.20366461845684        7.36360689711673        3.23928981016377     
   6.89966551591931        6.85847006423642        1.55675350496959     
   7.74913691979987        4.94300339264810        3.40915012943610     
   5.58399136022759        6.42042604528000        3.67681749930712     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.411248199729     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.797811770445909       0.583532068629820       -1.10624593582494     
  0.191723460416551      -0.484408974925259      -0.250232784946084     
  0.225026987081956      -0.796148182520111      -0.259273929419667     
  -1.15592055887254        2.06912317710230       0.248409248852784     
  0.921225506678812       3.134087734691104E-002 -0.407782859157957     
  0.559720684457629       -1.05964785175963       -1.02243253880160     
  -2.20194387850118        1.07969677169551      -6.108323917721133E-002
   1.37701964610316       0.863289618601165       0.206651310969299     
  -1.14029805667921       0.684939594768339      -0.744601673429477     
  -2.56299755418472       -2.03346992297089       0.442259697966738     
  0.890603431494242      -0.241138275911265      -0.863666101735650     
  -2.14682326493096      -0.811939667941580        1.26770806035416     
  0.951768033792944      -0.648304255911914        1.36141542216762     
   1.15207940792692       0.422739773439308        1.40846052559058     
   1.06814249151037        1.91602853787150        1.42489361240112     
 -0.899838369070343       0.500287291864963       1.221273507104362E-002
 -0.778545343994542      -0.286379575865337      -0.122574688569516     
  0.856450684561842      -0.916051325340871      -0.699059239477652     
   1.30895080357953      -0.453039151965478       4.465797828160384E-002
 -0.759028303861683       0.536210081783223        1.74360943620373     
  0.974109576069606       0.645963481401609      -0.810916091395065     
  0.425808886489704       0.478598957868637      -0.647044588364382     
 -0.219495960888940      -0.926036109435639       0.667560065703503     
  7.009716171513361E-002  0.449670027080570      -0.150345315429604     
  0.354599258777854      -8.583912249936805E-002  2.823116761842990E-003
  0.376831523394710       0.849854164087954        1.38268359060540     
 -0.628320163842245       0.540146802980479      -0.601337292443398     
  0.276405848588989       3.394209676655372E-002 -0.706771996709947     
  0.962499702825787      -0.752742483275478        1.08276004244369     
  -1.52993170572545      -0.582488398183452       0.300697616047779     
  0.942452627237869       0.195389428888887       -1.50404965196447     
  0.296175596669972      -6.506366464707729E-002 -0.485207652043310     
 -0.757646528455924       0.830459014718104      -0.328048290164857     
  0.242240847477051       0.820854809322909       0.689379375119640     
 -0.148177686004275       0.164015957564850      -0.135260991449064     
 -0.635747694283525      -0.889285869115934      -0.620861382144491     
   1.69407351182500       -1.63855418480424       0.935454760659809     
   1.00734384935653       0.353696130823501      -0.210127989798471     
  0.830952016078899       -1.01065012668918       -1.53240692911023     
  -1.58234626517766      -0.379590255715686       3.168340943813643E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.2675150035453       -8.46536657703090       0.891627841194769     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -28.9197962766057       -5.97753133523387       -3.81464574185626     
**************************************************
     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
--------------------------------------------------
  6.590750323339627E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92235337341582       0.170954988691122      -0.196266648238985     
  3.537592469188535E-002   8.07763127223402       2.163941375771632E-002
 -2.800956176773141E-002 -3.061476488697250E-002   8.05440509475517     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.46593279561523       0.586941219646141        5.67166165294334     
   5.45453788398755       0.860153035701245        5.52052079301747     
   1.36246587779601        4.70832556871367        5.43931343370254     
   1.65921938435991       0.391549345333195        1.39310159092650     
   5.30740260010842        4.73836532182990        5.37520259503731     
   5.64087878250107       0.908321484645604        1.60914730632995     
   1.71073054742701        4.70056601895913        1.37562417003994     
   5.42175296273487        4.81164398404942        1.29704000519568     
   3.59866871565280        2.72679678706158        7.56958079857440     
   7.72512817684100        2.98566691990427        7.53267381266685     
   3.48852152004558        6.86079950589365        7.51920163472760     
   7.55433091498834        6.90226386249152        7.32832439632424     
   3.36411476428036        2.78704251741370        3.36030189931892     
   7.35908722960047        2.77030601167256        3.31694600356110     
   3.39954494215217        6.67313687024425        3.39975918843676     
   7.38705056340133        6.77981902642148        3.42045243141717     
   4.01452109522588        2.71093187260988        5.31853760171127     
   2.95952019929799       0.970506628955539        7.66266272652929     
   1.51149465811838        3.19319256170463        7.19215238816790     
   6.84809478170629        2.92830909321666        5.12576147123607     
   7.54352053157914       0.763488012689890        7.39449047059251     
   5.39337650611079        2.49734492161870        7.87972317778305     
   3.44689321122125        7.32137087551330        5.30136620539358     
   3.88164857132603        4.63788352957603        7.43281344140249     
   1.53375062639302        6.61401046304967        7.60095061566119     
   7.62591877486079        6.51063029742827        5.31475754406203     
   7.53875528025956        4.87327625417743      -0.132119350266660     
   5.31730522344081        7.08373022069921        7.49122372075194     
   2.89698416170553        2.97356904283616        1.47058192099354     
   3.92419235263563       0.957384251319726        3.02955482010639     
   1.24905704969733        2.52758376825014        4.43117488487319     
   7.91444693906227        2.46399931898430        1.54198632291187     
   7.06033209258974       0.618186551535069        3.83006770300836     
   5.60904630337880        2.97706445407459        2.73928257768128     
   3.51431206109279        6.44866557416036        1.47490439973038     
   3.30264817097277        4.78552155482284        3.80024664294890     
   1.18685838367113        7.31577765104604        3.20618097402110     
   6.90951407570886        6.85363993895081        1.51473590918002     
   7.73390582240205        4.97468514960418        3.31763754921409     
   5.55416153981755        6.38080866064374        3.64353633757892     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.182448362000     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.769904542167414       0.756034636397109       -1.01555621518431     
  9.815603954787173E-002 -0.219772834097520      -2.927928275172403E-002
  0.346118637387862      -0.794040413607894      -0.435243525498244     
  -1.15883497222403        2.01341392970475       0.224541026376306     
  0.625198788678519      -4.555601763503347E-002 -0.351676970142880     
  0.927633043732274       -1.39062279252191       -1.40672418877135     
  -2.40817788555278        1.55661269555401       4.088084326232657E-002
   1.52257368374926        1.23310564752437       0.265708057649853     
  -1.68541872331703        1.07762876168954       -1.19328785748661     
  -2.62756344075577       -1.90629264939433       0.452112508459523     
  0.487492726228016      -0.369758212932097      -0.806733975435258     
  -2.31540626384602      -0.714406305191081        1.54357064995384     
  0.872524353245826      -0.399124512022287        1.67052700412028     
   1.85184964706242       0.334783357537588        1.75180022011462     
   1.09557295818213        1.90263970387189       0.929458100454560     
  -1.51626364463084       0.724808267264865      -0.915901398165968     
 -0.811271871964251      -0.461082091257797      -0.266193468531399     
  0.882080221691126       -1.20338129285722      -0.703740350137739     
   1.61086707976905      -0.293642909047269       3.514289541468266E-002
 -0.535573145237824       0.739659881004173        1.71188018197256     
   1.00654808060794       0.581101641574736      -0.891670998543979     
   1.05194194898009       0.123173147309376      -0.172882224457388     
 -0.598660741729236      -0.732649980968060       0.829943555933934     
 -0.287481481738379       0.275374981186036      -0.252938274959727     
   1.18589592222476      -6.097596956639959E-002  0.138984467429622     
  7.322803736966556E-002  0.615147010787757       0.942574358232248     
 -0.796874467090236       0.294083161110193      -0.840051586346561     
  0.728958143101815       0.187143521981643      -0.858618745636486     
   1.32259106070404       -1.15734983463181        1.05668818325199     
  -1.74623871867034      -0.634067432500598       0.578224703026619     
  0.824145347935723      -0.202566353105197       -1.57723544564603     
  0.413471407395314      -0.176872980052324      -0.573764723493282     
 -0.492707814872114       0.439046081182415      -0.527725013986889     
 -0.881677048943623       0.910462887957355       0.263368051712897     
 -0.437253229871141       0.336791050218881      -1.075263502756061E-002
 -0.840044985469630       -1.13320099014065      -0.387226784668330     
   1.82912003033875       -1.36362770726425        1.11523811836487     
  0.931259967389967       0.657864159047261       0.346467534409897     
   1.09244493069718       -1.40842227366433      -0.816164189685118     
 -0.839341405579164      -9.521190359201109E-002  0.135750163663581     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   33.0384166539058       7.635857802121691E-002   2.99895207475674     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -30.9379523124530       -6.78495472778305       -4.56746638146278     
**************************************************
     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
--------------------------------------------------
  6.436049219825812E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02936858048630       0.175743977433699      -0.230909935431599     
  3.518758164366781E-002   8.03104965700826       1.698951751951342E-002
 -2.767102655914293E-002 -3.024474211020016E-002   7.95705620610252     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.37646637881102       0.516817594137262        5.47224042270212     
   5.38003784010012       0.825926137485331        5.35888349762970     
   1.49495540196383        4.54529460727583        5.40368717101354     
   1.52210373745360       0.495997692515437        1.32393444830444     
   5.55164296051975        4.68322204078879        5.32261111619154     
   5.80442929802384        1.02613164743281        1.60046079339408     
   1.61079869556428        4.82789366188389        1.31566424676287     
   5.60434370538484        4.85943204472298        1.40877461644694     
   3.49118736879278        2.83794283043016        7.50690248017482     
   7.45729349193588        2.76683486304263        7.53610485616354     
   3.60524134260494        6.80850145004841        7.31834995022167     
   7.27965821527909        6.85610817824992        7.52045603995149     
   3.52921077402875        2.71358433084423        3.41771140708344     
   7.69033736250893        3.00558714139907        3.47451878826065     
   3.61967852137899        6.79745048366586        3.41897633938680     
   7.50116201445912        6.80513878200207        3.35692676706664     
   3.93972810624096        2.62806363488607        5.25344160112285     
   3.34898846656967       0.650300407559566        7.30097675126214     
   1.69184973676450        2.94135050810614        7.17984392506121     
   7.23776363651417        3.09703015419898        5.41590992865912     
   7.92434850351880       0.970172567569415        7.01570375653091     
   5.55281447863767        2.70872147002314      -0.119449908337198     
   3.40110945931380        6.97862474988584        5.33707761678926     
   3.78467467094388        4.88213501478821        7.25182626193818     
   1.65389438079056        6.61057292119901        7.44609052114721     
   7.78195538280597        6.70416114040194        5.25664513014874     
   7.36877375362629        4.65782133504583        7.64733184350119     
   5.53841546499929        7.13703635349043        7.04393822109258     
   3.11892365245006        2.74291611976000        1.49212848377255     
   3.58957527061901       0.610972029514075        3.10276018615557     
   1.47229396211647        2.54086494957970        3.95445502609017     
   8.01021541263816        2.27129558350614        1.57902175319113     
   7.07075089105752       0.662504241615238        3.56371945664592     
   5.63684406960869        3.15421576761883        3.06347093849262     
   3.55797453160289        6.57430359128228        1.47679065161986     
   3.12386564325009        4.60566178613798        3.43018581808241     
   1.86867651514812        6.69625689046583        3.37967650947268     
   7.42758776122076        7.37692018754491        1.46227532619384     
   7.98146010854208        4.84167405549250        2.76409347552579     
   5.48390283590615        6.24921560395756        3.44773132835946     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.347087688853     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.462665626572034      -0.481904052227140       0.226516172482140     
  0.391306792499438      -0.638878691944007       0.510939349464872     
  0.650076462627822        1.27060154699604      -0.171439579590218     
   1.70289492896315       0.186514077307486       0.160831655051779     
 -0.764743404000209       0.506601948880424       0.311963140325587     
  -1.31828409637943       5.468963706400399E-002 -1.606338611002585E-002
  0.921452000303398      -0.396394089478457       0.775639235168648     
 -0.718037568922605      -2.195924196759645E-002  0.201910240615394     
   1.28838496848053       -1.10121219697087      -0.200865259701699     
   1.76285264240807       6.566470550808731E-002  -1.36404407408289     
 -0.478538543437709       5.828294127662950E-002  0.311516717562674     
   3.14979580847377      -0.357347604897719       -1.75844128678211     
  -1.00852740501739       0.139990546262070       -1.45694053743801     
  -1.31297470849076       -1.55841897103849       -1.41313311320312     
 -0.190064495008736       -1.35889284494565      -0.477040830452961     
  0.620398768140986       0.206547971228649      -2.278322631649256E-003
  0.361532652329497       0.512919040392944        1.05444574583738     
 -0.403549456528797       0.524237857225108       0.367029184437764     
  -1.21520773191419       0.513300713091317      -0.133966389718864     
  9.832050361757838E-002  0.260297562301064      -0.430621629427235     
 -0.928007645537957      -0.400200370063907       0.749902779648227     
 -0.858479165715043      -0.222634702154599      -7.075304000716495E-002
  0.756066107842456      -0.115770086787386      -0.155248758534067     
  0.557356269222397      -0.379210604753828      -0.317108916874944     
 -7.302684886713312E-002 -0.364434093456431       0.595525938276186     
 -3.402365058714163E-002  -1.12089544494138      -0.238446413607388     
 -0.216848693859829        1.26653010579537       0.677326297592674     
  -2.38933218509803      -0.216445843697359      -2.164336621551180E-002
  0.150756421600178       0.312610228087510       0.249201682755330     
   1.28616415618028        1.18842681953026       0.534481691708097     
  0.179041037508872      -0.542932438809370        1.06249228330639     
  -1.08951638089013       0.786235757250904       -1.11395995033120     
 -3.290032963073029E-002  0.434495346362926        1.31995248230823     
  0.589687053708589      -0.222800507911384       5.932745928433807E-002
  0.880129274861972      -0.250890096789330      -0.952002505260732     
  0.691946492818325       0.141915960433014       0.767617240432579     
  -3.02818954284372        1.12592333494721      -0.446564688329174     
  0.388173598206730       -1.14012788566800      -0.127329407366350     
 -0.716435070020881        1.28251241059996       0.647354398466405     
 -9.700648066246628E-002  3.682910756758259E-002  0.317348045469281     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.05146744369388       -20.9464079668731       -12.7808606608439     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.0966616779770       -1.29191737289545        14.6121698307930     
**************************************************
     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
--------------------------------------------------
  6.436049219825812E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06424716506142      -6.743639077513881E-002  0.121415517590341     
  3.448982789560163E-002   7.97295233225735       0.144928179531954     
 -2.779124522659158E-002 -3.037614246108546E-002   7.99162618102575     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.59485948734057       0.945138296108570        5.32122104939614     
   5.65655448859971       0.515183388513503        5.44860239526211     
   1.37123038435737        4.79185974261901        5.92359929253813     
   1.46413914693216       0.462597696297363        1.48634158077560     
   5.82424720620473        4.55670326292820        5.77054900077621     
   5.38069017194438       0.554838084808821        1.35992695388798     
   1.53866564525813        4.54767894599460        1.82455776159540     
   5.57822989353409        4.72843461933734        1.94040840671103     
   3.41952571109982        2.69357192367673        7.54890822658337     
   7.60347682265326        2.53338064714621        7.73354650645789     
   3.57438099076687        6.56023773024026        7.75912273520222     
   7.62569422375326        6.61685661392657        7.87816390069825     
   3.56087095619530        2.94759066616529        3.55289956435737     
   7.69482027922902        2.70633379035204        3.64282565901825     
   3.66804614180789        6.58808746016522        3.89577369518770     
   7.78317531698765        6.64916963871226        3.78642980835729     
   3.14395003900282        2.89410650690956        5.52825415655160     
   3.25454039468644       0.722654399033609       0.139396654426443     
   1.51322770222085        3.12919609117670        7.88296623255838     
   7.80624913904929        2.71695887267885        5.91021727878963     
   7.90269448347552       0.752028539259992        7.39985161776354     
   5.48895960251845        2.10549401815874        7.32962855107085     
   3.13768907286898        6.92820242273076        5.98508262465884     
   4.13540051337771        4.55639428263801        7.58441352655592     
   1.74286021611522        6.42264364341666       0.195427333941377     
   7.77831147084209        6.37431272099131        5.97910762099621     
   7.34401052962827        4.70343447164201       0.219019089258291     
   5.34150763426267        6.99161259883145        7.61389809240972     
   3.83981216726212        3.28229089185119        1.67719269005160     
   4.19921206371372       0.415783377434509        3.47834839332032     
   1.66754860231394        2.42612587286623        3.14242574396032     
   7.58417668311414        2.26730523188705        1.71616665558673     
   7.62917234484781       0.447599628871105        3.91974902384028     
   5.77910392638907        2.90478095949989        4.00987625341754     
   3.98505294550450        6.46041639261681        1.84195461057163     
   2.97881221502909        4.92144156954095        3.89387204077513     
   1.70150209651285        7.08004915281864        3.62087240603391     
   7.37391768108764        6.88933448045796        1.67197830478134     
  7.001481876293157E-002   4.77488847858050        3.62354884784236     
   5.31207628099152        5.96804026961843        3.81987166282508     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.002573065154     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.303219538935647      -0.752218343519225       9.767066543758424E-002
  0.198999633949000        1.01733700501644       0.589594275008092     
   1.85796398321025      -0.168620329251245      -0.540361893006510     
 -0.692481644104325        1.15256234919745       0.445810396798316     
 -0.830434997516971      -0.921109859471053        1.16625069714466     
  0.362639910945623       0.799436787124997       0.320241154573919     
  0.929135300152936       0.554010234988059      -0.704588327284883     
  0.680021997065083      -0.508839222206415       -1.98736076130938     
   1.52225809891303       6.969998718556494E-002  0.947857611481742     
 -0.560821907323446       0.782023414645650        1.95888749220749     
 -0.517614108534347      -0.262599198084293        1.53428017093070     
 -0.215190295629062       5.053846135978795E-003 -0.822276452658746     
  0.280677009143804      -0.545083948177630        1.15533852908249     
  0.105285454300907       -1.24151768895662       0.220925381737700     
  -3.27881355348640        1.25025185288097       -1.53692698992951     
  0.487133269871490       -1.45462960577058       0.121930148723911     
 -0.174833127193824       -1.45214639699443      -0.259428211298415     
  0.163419045222837       0.586071832665029      -0.703210503772133     
  0.685026666621371      -0.279669759488691      -0.720782291935905     
  0.425632598250466        1.43671512272656       -2.09393293292149     
  0.635468238480678       -2.61105796858147       5.271327725353400E-002
 -0.363787389890481       0.382209151054786      -0.153647235924529     
  0.284770626537228       0.260033628186224       -1.95281347614065     
 -0.165125593686624        1.14475770238344       -1.02350511777466     
 -0.389001817072287      -0.755143568762044      -0.349165600122631     
 -0.886768755985328      -9.671637418277401E-002 -0.807476011989725     
  9.847967024587957E-002 -0.603181405056851       -1.12840113115052     
   1.57980296475714       0.263282745896589       -1.05755045733645     
 -0.387521660512999       -1.26052900182413       0.873115036098444     
  2.046059940082565E-002  0.952358616763381        1.01497832226530     
 -8.567400211885309E-003 -0.533969824627744       0.932690082181529     
 -0.819801152954582       0.174554643430373      -0.879327461356902     
  -1.06858534352835        2.05915965798492       0.756275504435528     
  -1.34123844441882       0.455999900700896      -4.364903771127202E-002
 -0.796554484396522       0.195887926958161      -0.772039178736439     
 -0.191977368384780       -1.34091824971911       0.358723596437974     
  0.431579464371734       0.655045751357020      -7.729052756279720E-002
 -0.134862943095669       0.430017747295877        2.06713726958953     
  -1.22557664482698       0.164375225115054       0.280420116185240     
   3.59318640676735      -1.649874508121706E-002   2.67704761305996     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.127410466312486        12.3599989379385       -1.62082448878896     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.18514858533633       -8.17580392955959       -4.25851164682250     
**************************************************
     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
--------------------------------------------------
  6.436049219825812E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06546355665096      -7.182554797229215E-002  0.124806117654250     
  3.444747968402968E-002   7.97224869350909       0.156272198563540     
 -2.779077120703675E-002 -3.037562435237845E-002   7.99148987237662     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.59639183046221       0.953035974399886        5.32742433665242     
   5.67131439147373       0.522556701975974        5.46318169165861     
   1.38628290021820        4.79604910292151        5.93203206128088     
   1.45507617906502       0.439959586409554        1.49060510375813     
   5.81238415912848        4.56126431542976        5.79002556132189     
   5.37950283893841       0.570468639959477        1.35082486199145     
   1.53560118145771        4.55048673130560        1.82884688512071     
   5.59395905263556        4.71638669100670        1.95191120486196     
   3.44359456047670        2.69531976576050        7.54441214216096     
   7.59109325970730        2.55907898689259        7.75694393334645     
   3.62019059788720        6.57399852087198        7.77956740018924     
   7.59388156559652        6.57914483125379        7.90035079893410     
   3.54309550575492        2.93805770057094        3.55342782032801     
   7.69212006204505        2.66856916632095        3.64060862926413     
   3.65150801021552        6.57794347954405        3.92751636418936     
   7.79781299850936        6.66641354185705        3.76602145407930     
   3.14962531783790        2.86410366911096        5.52844625280433     
   3.25832408027647       0.686271440498206       0.129001487035389     
   1.53130035332002        3.16357332854934        7.83022046349436     
   7.78923072137259        2.67180439152029        5.93064840207715     
   7.90014241873836       0.731111184872383        7.41995814090065     
   5.43851313014954        2.10024139530020        7.35743372349570     
   3.15158222019040        6.94462287536191        5.96647306869852     
   4.09764540813112        4.58496899688676        7.52443617042195     
   1.74567732779687        6.41692218146623       0.226953812098370     
   7.78784253983792        6.39802429163111        6.01029854066507     
   7.34417201555805        4.67854487322896       0.234370333382357     
   5.30423922377747        6.94053992231725        7.62358100795068     
   3.82801416313908        3.35224308421569        1.70271918177880     
   4.19572333784820       0.435174622029060        3.49384138206847     
   1.72834554049409        2.44665073849673        3.16663842110424     
   7.55743135044971        2.25543655341638        1.72906620537290     
   7.60008904421423       0.431114720937850        3.86306909385583     
   5.77215835111007        2.88114434029993        4.02039562755955     
   3.99866239945775        6.43074199513419        1.82979290759626     
   2.98985703377383        4.98633305193293        3.89107965201294     
   1.60902920476982        7.10112376823752        3.62926791005451     
   7.37275563937402        6.89421700071769        1.69862210158121     
  0.106600406349580        4.78852369321165        3.59309429194283     
   5.31814452397828        5.94462736903035        3.80218478124756     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.615704466145     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.287155502818278      -0.864172016892860       0.327557640276233     
  2.290168415575154E-002   1.01503259008901       0.257215624062991     
   1.74585112268479      -1.325389138811851E-003 -0.516053464914528     
 -0.630934281931307        1.22997142622833       2.737540630023316E-002
 -0.732287284333037      -0.909971586153154       0.733858944724441     
  0.378215095724117       0.530333003986937       0.752947434873371     
   1.16760574595915       0.596864638882722       -1.00429654844541     
  0.727247875643538      -0.410787355324799       -1.70963463189306     
   1.04995644434522       4.772281678445281E-002  0.900441767640509     
 -0.218819352585338       1.964335799394459E-002   1.76963993916399     
  -2.89111223828567      -0.806700865650061        1.40449351396923     
  0.190710192375199       0.450913731472534      -0.740307667873472     
  0.915521765910712      -0.435763379760382        1.33768629859677     
  5.918343221219655E-002 -0.774702508491699       0.407610156786298     
  -1.86268206395312        2.65996846003376       -1.48204963991829     
  6.341925920523493E-002  -2.24270560223626       0.255571644646621     
 -0.179917861306170       -1.23934365827599      -0.429477239792838     
  0.194070769359696       0.563170868700107      -0.600740488946590     
  0.758620083704929      -0.420874960456285      -0.427175193692159     
  0.338100808671055        1.57261194908571       -2.31082638921589     
  0.387019199117305       -2.18748509420649       0.204453731009115     
 -0.319286549885915       0.435327302763173      -0.206341710794065     
  0.234467573359825       0.225458498685934       -1.28117504821989     
 -1.156584367288748E-002   1.18305415204540      -0.851992454092042     
 -0.301571050618772      -0.671483033451675      -0.450929595350260     
 -0.934867277437669      -0.326488339754337      -0.843357995074423     
  3.541574728401724E-002 -0.506638619459197       -1.19113824534882     
   3.45749419142686       0.831809062663609       -1.21142374729243     
 -0.510878016170638       -1.54320323375967       0.525851944134898     
  6.613203549776132E-003  0.715032251580118       0.820327725450765     
 -0.733333652509588      -0.786457861281871       0.668677012797337     
 -0.587849938441688       0.248918176473607       -1.00422683431265     
  -1.16158534879885        2.52256615255476       0.987088912305108     
  -1.40530585454218       0.600002372798424       4.080472273036448E-002
 -0.838635655830455       0.515846579871677      -0.965701856080426     
 -0.910771506781583       -3.02780886696126       0.597840400365613     
   1.17684339406994       0.513972722536199      -1.270060396276189E-002
 -0.267081309514452       0.294304874512406        1.63895405948777     
  -1.50039779913833       0.142958653007813       0.634859795512137     
   3.35980860370357       0.226596057101065        2.91165971198449     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.7726567272838        15.0279674734777        3.39204672579356     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.03215075052753       -8.94943481886657       -7.44697558166104     
**************************************************
     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
--------------------------------------------------
  6.436049219825812E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93133646351223      -1.338725977336562E-002  0.107950347413771     
  3.481832966158953E-002   8.02807316037337       0.119908568828305     
 -2.885967931869419E-002 -3.154395289453934E-002   8.29886415444321     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.51747776991302        1.05017154604402        5.72828435841208     
   5.62110482371970       0.832366370749322        5.96726125139728     
   1.75812030826538        5.03357596644467        5.44485475811658     
   1.93980853128050        1.36020266802270        1.44745601645033     
   5.63732481180947        4.91646210635389        5.85613764847576     
   5.69418195921648       0.921687808333567        1.95129100729120     
   1.60636044081102        5.13928259219137        1.28867207379764     
   5.58959294552622        5.00088268921862        1.62979538669915     
   3.63888322830636        2.87743676050059        7.83689154664669     
   7.44544067101948        3.06248028951138        8.09446966867192     
   3.58453140492452        6.92399028294095        7.94975554152303     
   7.67817048333430        7.06372609234245        8.00141990626579     
   3.79232601229511        2.84945244440154        3.82122727943993     
   7.79989785771326        2.89667078062092        3.87776062450542     
   3.59463445057204        6.92409840656097        3.43100784198886     
   7.61043125569880        6.99703387413581        3.80544640727327     
   3.43467227444534        3.30110478549899        5.53462955037523     
   3.41197357590293       0.914228745573274        7.15722317967957     
   1.73166393589817        3.16959569745000        8.23821388213068     
  0.150706412202696        3.28711895795308        5.84863170070189     
   7.69923829739313        1.10400812015174        7.60743177555175     
   5.49516402652761        2.77252498543639        7.36921443611921     
   4.17474541649913        6.35864359504116        6.10812342192902     
   3.76693897768986        4.76508186999153        8.38161280409547     
   1.56855452041730        6.81851660931728        7.30373841337305     
   7.05767935018938        6.93674402488251        5.79794569726717     
   7.18120179039035        4.89717908629969        8.35528879847344     
   5.67847446439235        7.23640505761172       0.190011701932850     
   4.25614016236872        2.73098996754366        1.80126870452811     
   3.98811225190551       0.819195373392588        3.92632626541341     
   1.88608739971010        2.75201462383743        3.29889877181624     
   7.51435730597894        2.72943379788343        1.72181212402533     
   7.48025400791222        1.03913906856962        4.13108548647416     
   5.99582037100181        3.25373350078530        4.26567927590463     
   3.23968807616147        7.33170039810169        1.35909775238868     
   3.64099747748713        5.06167876353818        3.27367975983275     
   1.58104315198015        7.13204955683451        4.26261486932561     
  0.405803328468592        7.26002288538908        1.76292912606003     
  0.288437993706396        4.71316125087998        3.34795871656301     
   5.70875501402739        6.90778167994133        3.20389619588140     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.086091599384     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.429681930619330E-003 -0.281572870251808      -0.154794871149511     
 -0.189004910421172      -0.141436617080681      -0.330667729750391     
  1.881754695947116E-002  0.185737121681706      -7.801549708138507E-002
  -1.76600138804680      -0.870635733691264       0.550211942161312     
   1.57273444447428       -1.40486926529096       0.475889601964172     
   1.27075357818335       0.156972292483499      -0.710570574444647     
  0.127125506496658      -2.373274180914644E-002   1.49864410411287     
 -0.584435098340786      -0.372019742973578        1.08802096088992     
  0.489004599104156       0.893297164844669      -0.747520586772689     
  0.822478204165279       -2.07478419563034       -1.57996395499145     
   1.39464912920872      -0.397063054246222       -2.83814281831766     
  -1.37872253128216       0.368497811681240       0.217166616169588     
  0.615961311547104       0.782966370603618       -2.04506114294414     
 -3.212612436915920E-002   1.15272184967190      -0.754427169923198     
  0.332023802052334        1.02555977716596        1.50260894744216     
   1.12983138390284       0.131009462473784      -9.836416372920527E-002
 -0.380178437943841      -4.442502316699804E-002   1.17298310701162     
 -5.764906186139837E-002   1.02655108548235        1.06959402448101     
  0.246390209702924      -0.697031765477113      -0.354416465932946     
  0.369683251969149      -7.415321312961717E-002 -0.625870735608701     
  0.295953718718210      -0.532407669641296       0.130381213266090     
  0.223648698024161       0.276705378072679       0.630152555802903     
  -2.31617114553839        2.00238165213218       0.372471282615710     
  6.878547708542911E-002  0.539883847671224      -0.247197139791426     
  4.565266803404185E-002 -0.658242545360394       0.415077632724706     
  0.649962124113057      -0.715502472205256      -0.171004473351338     
   1.33859519972552        1.11361275483417      -0.817050842667327     
  0.558232206111524       0.310816227913390      -0.109212926309474     
 -0.636164750021050      -0.779037715263177       0.296315833185648     
 -9.440893950637060E-002 -0.307798434677784      -0.240117453710694     
 -0.739138267535612      -0.854419946770149       0.602864922811570     
 -0.457984960466450      -0.523019473391915       0.473394446814336     
 -0.176983605398815       0.200213239380227      -0.241242830876897     
  -1.41218531192514      -0.531417206520704       -1.00592136356083     
 -0.131506153881245       0.243104633000263        2.10876871334496     
 -0.754512744221637       0.169273727956760       0.111157399949581     
  0.866861415870391      -8.132523795035689E-002 -0.207488277857104     
  -1.01265786919460       8.693654784443326E-002 -0.114014060774214     
 -0.477005283812450        1.48811168247407       0.546616609568667     
  0.156180823106747      -0.777963448449863       0.233942242811845     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.3737296964103       -23.1933809744441       -52.3666817184122     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.5574506108221       -19.8279185847701       -3.16071776298983     
**************************************************
     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
--------------------------------------------------
  6.436049219825812E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93332143960344      -1.774895548662783E-002  0.116864175771634     
  3.489353033300503E-002   8.03064350133130       0.101439177479779     
 -2.884646397433964E-002 -3.152950837510182E-002   8.29506396158122     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.52272953844454        1.04790397658792        5.72434248890317     
   5.61317645366178       0.821127102886890        5.97014310383776     
   1.75935358796390        5.02981676385564        5.43169952857592     
   1.92929062259382        1.36857247450637        1.44447086665762     
   5.62303964063368        4.90442608740136        5.86094265230329     
   5.68960014290310       0.908024670098135        1.94912033023043     
   1.59071261710885        5.16216733268608        1.30824121288984     
   5.60417953667909        5.00558180393108        1.62125231747285     
   3.66478219977378        2.90278277930017        7.81198240829410     
   7.45488933375404        3.05795311678030        8.09312456162933     
   3.59550151989239        6.90243767897382        7.95596854135762     
   7.70101691495325        7.06870823429120        8.00986308506126     
   3.79858218941470        2.82393832288344        3.79266588230403     
   7.77872651649080        2.90396009030696        3.84751989530946     
   3.56000669608444        6.91945733793775        3.42915962283990     
   7.61594692708575        7.00249561993196        3.80603005718509     
   3.43338123305167        3.33580615319116        5.56388227528394     
   3.37249708528626       0.888826593697766        7.09712552932623     
   1.77259129352514        3.19598707868772        8.23841565475029     
  0.167538580470637        3.28907709125794        5.81807807891017     
   7.69369777720139        1.11196988879530        7.59527491655278     
   5.54235482824773        2.74852575862415        7.34527678556634     
   4.20268208613003        6.34216094049050        6.07535012348015     
   3.73540243394259        4.79379831595029        8.37367868826518     
   1.56979900784007        6.80844209466084        7.29564324644215     
   7.10323057208519        6.88001308661856        5.82260009010646     
   7.16926326584946        4.91890847591796        8.39791990384085     
   5.72339405062753        7.20614631415405        8.46812569451827     
   4.27018725999611        2.72587083651124        1.80265435182559     
   3.97572350861499       0.813672819090325        3.93689816074064     
   1.87775200033752        2.76851285863910        3.23896636690430     
   7.49437910909631        2.71133445412620        1.77161304814410     
   7.47342915700464       0.969845283592351        4.13372931393359     
   6.00614537514165        3.26287548555137        4.23173347224034     
   3.24981636486301        7.33115591288368        1.36494771698997     
   3.67967904596395        5.10923646660872        3.21731192806955     
   1.62704505218638        7.15639329686729        4.30361042822162     
  0.408415510494969        7.27008456727942        1.79824373572668     
  0.280406500840926        4.73667029367658        3.34601357624590     
   5.70548521292785        6.88742431514987        3.19441829338091     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.939497390107     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.264021044764834      -0.129487131889806      -0.249526831185876     
  0.104326328541360      -0.495459303861914      -0.397683349670550     
 -0.205072243153113       0.167553132441832       0.193532087829228     
  -1.69499294717091      -0.805184563982079       0.308528492940514     
   2.13165391446714       -1.68371454216035       0.314671658675426     
   1.40628304426310      -4.864168709362791E-002 -0.570078681045450     
  0.235160882934244      -0.272743428257845        1.25011032823290     
 -0.815156895617634      -0.348606866235559        1.41961763044216     
  0.176051685314169       0.716775905074594      -0.746658312237637     
  0.861783864637159       -1.75627563176743       -1.40876795258346     
   1.26976651236794      -0.335586624383599       -3.15067399274624     
  -1.49980469602617       0.329823928630153      -8.089812806633445E-002
  0.371396431163184        1.13811077164047       -1.15294479409081     
  0.333925643220708       0.572395364452503      -0.540571969132540     
  0.831438080503874        1.44504072230741        1.61856963475067     
   1.07900186251934      -9.139538047212961E-002  0.209840375578413     
 -0.126703157020983      -0.336026839336214       0.268897846823322     
  0.529486108854097       0.938089797771702        1.52430151293102     
 -0.129254404967928      -0.878653013062073      -0.281880078916536     
  0.308196738274301      -0.103522377923052      -0.610712488423110     
  0.459630792310126      -0.691656357397782       0.307200504321405     
 -0.292501066509469       0.444581226667475       0.792832210000909     
  -2.70633959735043        2.45606477184276       0.646580647603804     
  0.480014999400625       0.627119545290832      -0.224953626465835     
  9.512092711462992E-002 -0.639626238005389       0.567772036175646     
  0.467876625902476      -0.413636648904198      -0.391263447873365     
   1.82558754573745       0.680541797271302       -1.16862991224020     
  6.872477590610115E-002  0.463379693752116      -1.748942222302100E-002
 -0.698938245933565      -0.724471791009537       0.170822415447725     
 -0.110084995400120      -0.604437995885036      -0.368572602917604     
 -0.453673317208082      -0.660395846093688       0.831281239497919     
 -0.329598643678829      -0.487886444930166       0.119464070792618     
 -0.257682059341119        1.08966184953460      -0.289205530748504     
  -1.73153163011529      -0.572215688052993      -0.876210893309388     
 -6.885421050093825E-002  0.365911010663303        1.91998089096645     
  -1.23141342540349      -2.868182609136121E-002  0.272157989022685     
  0.924151365401803      -0.374651938739595      -0.690068743647826     
 -0.890453094084929       0.159521120703721      -0.282483195279199     
 -0.447112844434891        1.41500727771380       0.473940373536605     
 -3.641176649494171E-002 -0.529925178365172       0.239924033958096     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.5274734399113       -22.5638451054661       -52.5314733066191     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.4816914022676       -18.0949520603756       -3.78385715718433     
**************************************************
     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
--------------------------------------------------
  6.408887288231530E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.26342978270728       0.222666850411958      -8.797599427164798E-002
  3.437238458749298E-002   7.97062539513896       0.175912040509880     
 -2.758051891384362E-002 -3.014581623933396E-002   7.93102990673640     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.91485447766704       0.495254569569259        6.65069613865571     
   5.98583885790645       0.424767590603530        6.21450284593171     
   1.83476161292951        4.28829654090730        6.41782940888847     
   2.01751775135063       0.222218179271161        2.59596081375540     
   6.17617730892548        4.58205069218803        6.42555263703723     
   5.97643540151146       0.502028968609538        2.12990554599819     
   1.99370733315116        4.33566520088183        2.79913605824779     
   5.79144583341604        4.31751090886406        2.25418709062800     
   3.94140107395142        2.35979282261997       0.388753907898759     
   8.12824625718284        2.33214806653157       0.433290952326511     
   3.89519806269605        6.32454294755625       0.511372668042572     
   8.15011876527981        6.49464994449810       0.547093710936300     
   4.00240871124861        2.32732709138883        4.33566575923069     
   7.98209087088137        2.34367022922099        4.26028260409374     
   3.98169959074907        6.44037548099276        4.51079598872925     
   7.98561078494501        6.45532909883509        4.36466035445133     
   3.61543712438846        2.10957918958193        6.33381720752244     
   3.37315738082510       0.259402656486577       0.624528043619122     
   1.92860589836951        2.96946924028664       0.501853669547703     
  0.110261577769121        2.23580625372707        6.38271984343334     
  0.461489041926269       0.340053229915285       0.586157230609248     
   5.77941923899096        1.82052016097299       0.191059377664181     
   4.40132908081461        6.66727735303404        6.52779404466952     
   4.76824953567950        4.71458616963797       6.365097654539505E-002
   2.10375569482983        5.92387729925792       0.107485134753138     
   7.55661583664964        6.37943364449237        6.55168888398681     
   7.54110416326021        4.19132045455460       0.426937876539609     
   5.91913596851192        6.64017335478802       0.958456308423930     
   3.97382706712184        2.69425236442233        2.29365349129370     
   4.39498932074360       0.451992110421472        4.16585002291382     
   1.76107248958091        2.10387999794284        4.15250219055477     
   7.77898124727255        2.48432621249184        2.43227913138695     
   7.42464942129419       0.203865903040645        4.01807313668443     
   6.18500501087764        2.74703836393690        4.53507510138260     
   3.63813359966870        6.00896397678884        2.64516516610785     
   3.61414044452977        4.17211691292067        4.70240276055863     
   1.89370681938099        6.92602806456294        4.79924308837803     
  0.465884606673217        6.27684783382724        2.48155324108433     
  0.246259088336860        4.33058030095909        4.42732340621580     
   6.06040978130109        5.90002419559040        3.93573990983715     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.799050509784     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.163591150968445E-002 -0.628057529834659       -1.56789535756462     
 -0.316192319900807      -3.541710570849286E-002 -0.851076217038637     
 -4.849530070080013E-002  -1.13142782980858      -0.283366612800942     
 -0.983023444259720       0.265888854855400       0.132734143621005     
  0.287019989677996       -1.24361510973725       -2.07157589791086     
 -0.154036546457759      -0.721573707133951        1.63657444530249     
  -1.23389266938720       -1.03477461158104       -1.14506585718437     
   1.70653452736735       0.668000325693764       0.554926175757187     
  -1.65224281697181       0.627956512846484      -0.930350809071965     
  2.237809160293934E-002   2.82353988740490       3.451465083466719E-002
   1.58665119292343       0.853551735419888      -0.176145104483662     
  0.154627795261944      -0.633715977293662       0.192410685515916     
 -0.392824915081051       0.479511693245524        1.11527596900189     
   1.56192495127953       0.917727951145950        1.12300521818546     
  0.581717255629067      -0.851811829482102       0.825031254732033     
  0.470830999900257       -1.61600286373704      -0.682018685344696     
  0.484449688197825      -0.143437103205090       0.534701453856521     
  0.643652599651309      -0.491302399491857       0.364079129764421     
  0.995726408141227      -0.809164644263958       0.110455087939267     
 -0.384928880659745      -0.822059699121064       0.363233224486584     
 -0.849069011820460      -0.709018043679483      -0.211321616080340     
  0.786896734099664       0.365911348769437      -2.206358360853876E-002
 -0.313309067821957       0.391550094343514       -1.34421108486801     
  -2.97100597291694       -1.85312820636801        1.84887099052775     
 -0.448302910958863       0.337174813654106       0.102051320217712     
   1.12075164461741        1.33129026329873      -0.244637663543323     
  0.259020688756988       0.645153667894302       0.127020271955149     
  0.374839417398353        1.02323828594959       0.113914234488557     
  0.688070604742935      -0.410078509516415       0.640427620319130     
 -7.184311303347693E-004  0.640217330855094      -0.722344488369919     
  3.385456811850313E-003 -0.779826104171718      -0.246792581060520     
 -0.491627375121732      -0.548394033426483       -1.86808991495356     
  0.148152855638975        1.80776873813451       0.966781759214689     
  -1.38971134564285      -0.324989820057350       0.360602965648335     
  9.136110342833237E-003  0.695490931400025      -0.885843060645661     
 -9.379318610788456E-002  0.588474081907846      -0.145520958714850     
  2.915349372918935E-002 -0.736308795489986       0.489918799761402     
 -0.440590138944906      -0.206627193993032      -0.131695277277294     
  0.164645545594809       0.854780539819395       0.918067579766858     
  2.280077697268750E-002  0.408018464062145       0.980855024344906     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.0550400301375       -1.12884446149506       -16.3802259108165     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.62247525804734       -19.8605752310934        6.36964646519811     
**************************************************
     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
--------------------------------------------------
  6.408887288231530E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17602879718439      -0.103627624664959      -0.133218408600758     
  3.341398839545132E-002   7.66334116056999       6.316512732402160E-002
 -2.815407014961864E-002 -3.077271416721235E-002   8.09595979877324     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.46629037027925       0.235589434948942        7.79947709299819     
   5.54025957870077       7.023801511294207E-002   7.63705958601334     
   1.29120684583565        3.91393937839708        7.83491943321773     
   1.39002941171900        7.34352571036193        3.79487844507770     
   5.65458363975293        3.97731950488987        7.79642774796989     
   5.27590042201639       4.151820043851115E-002   3.47999358945194     
   1.35440545502308        3.58245772193571        3.75827948219843     
   5.66553581083679        3.75505992068180        3.95332904848125     
   3.50067216234344        2.05150769090489        1.78037543324319     
   7.67586356021551        1.88270627481239        1.38197186128698     
   3.57342046174680        5.77110343878084        1.70198335725733     
   7.70814363647652        5.61857115636804        1.66422243688786     
   3.39865203757714        1.99733065136001        5.83828121704783     
   7.50606105326831        1.88025103465732        5.66672321756258     
   3.50411469025328        5.60641051003368        5.78893073426496     
   7.72037194399525        5.85455134762252        5.65652466627007     
   2.67856559019139        2.26726235607889       9.257839695462355E-003
   3.63474902663233       7.472102627611540E-002   1.56269247803254     
   1.44023294645043        1.71906861830960        2.45334123004021     
   7.57137706398173        1.49253791924480        7.53071753571414     
   7.28924250197735      -9.106828691775067E-002   1.59401149905344     
   5.46001435479331        1.91873473439074        1.18205297018578     
   3.67130459310911        5.42776779736681        7.76900093086178     
   3.32186609359231        3.79903746522339        2.10734254422615     
   1.57145709611691        5.72401003100302        1.83868641700519     
   7.60041587744352        6.09524151062898        7.66958141837027     
   7.72944784080867        3.67703794812884        1.28973444679714     
   5.45667665748061        5.76603687612261        1.72186493615970     
   3.85773387740745        1.86439908364961        3.71574719548449     
   3.59172269231028      -4.867993238494070E-002   6.34415833195951     
   1.40232107903965        1.75888015841957        5.50327599320629     
   7.24228856013322        1.98171146741021        3.70632915017511     
   7.26040453076511       3.688763453470445E-002   4.98308105028573     
   5.45550092029004        2.54268809285440        6.02419155533951     
   3.40293309603298        6.25540233802627        4.04586720335442     
   2.89287451391309        3.93867506252662        6.12147637031160     
   1.50108512518690        6.03203888836015        5.94678395132017     
   7.50621924687377        5.41515052261380        3.74907760844616     
   7.72649163269664        3.85947706909572        5.95150820310489     
   5.26734018080255        5.33862500955982        5.49825612895548     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.896410772453     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.532794651136699       -1.86651711629220      -0.424232779682752     
  0.163169305115991      -0.692656435441238        1.39608127682093     
  0.405765594691986        2.36871856951397      -0.649404587317364     
 -0.680922595677933        1.55445817395756       4.769258391146837E-002
 -0.362423991168730       0.251971620285301       2.082208935050572E-002
   1.87770666605969      -0.616295688532210      -0.426111544039355     
 -8.031931543984205E-002 -8.414305595762667E-002  0.467628045788511     
 -0.199297239095986      -7.067720892765234E-002  -1.44023587113528     
 -0.341329115557094       -1.71023849840073      -0.152081767156619     
  -1.56341386196381       -3.62536719093780        2.54120529684062     
 -0.637089759262542      -0.644225414733880      -9.905533260096153E-002
  -1.31013605831958        1.62030526162922      -0.230220531229279     
  0.169831683179498      -0.238091144340694      -0.155850342188915     
  7.926100133134052E-002 -0.242307320787826       -1.76001042013242     
  -1.86950196797146        2.28731929478297        2.52352384493210     
  -1.46628261886451      -0.649369287784024       0.561691944030780     
  0.928049531026701       -1.51342964665754      -0.152944416799907     
 -0.588750545583186      -0.200258034851283      -0.497495903531105     
 -0.590626535268696       0.161257957532522       -1.07691353975706     
   1.15713486475644       0.301240524597090      -0.169583400473605     
  0.887121165561504       0.910089101257271       0.829990175056008     
  0.253009625603792       0.930935514482452      -0.148083392242939     
  0.282897797323722       0.281678455491450       0.487870300043008     
  0.288198383917559        2.05356565434503       0.458197675900025     
  0.499762273150434       0.544846268514143      -0.175811692611777     
 -0.448865114071686      -0.606881563987726      -0.887436107497865     
 -2.901617146121669E-002   1.87328418229388       5.913187883595120E-002
 -0.361356933393559      -0.767081410060918       0.279894269963081     
  0.187327683200057       0.118233284400507       0.595150246113960     
  0.401589943753101        1.01382527195762      -0.427382302081181     
  5.164263377904577E-002 -0.324263443567393       0.285664532293132     
 -0.111808403463318        2.07742792371898      -0.135028910342750     
 -0.190618532848451       -1.06004606805475        1.91019804845558     
 -0.868617202107207       -1.78506387681517      -7.642436106929539E-003
 -4.250777544535441E-003 -0.693941410706678       -1.23076277341010     
  0.474096425416747       -1.38051971259280       -2.88357546060554     
  0.708078972205937       0.597613824494624       1.878037197722719E-002
   1.20925102175126      -0.310047243876448      -0.603796891582516     
  0.176459530625516      -0.422088945001382       9.935127009484693E-002
  0.965924275221538       0.550043100621568        1.16153068563024     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.3362984621110        53.7912912498493       -7.84278586294202     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.13125875223616        1.52409054952665        11.4630863771688     
**************************************************
     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
--------------------------------------------------
  6.408887288231530E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87257207966119      -6.226729940823091E-003 -0.212876822486194     
  3.505559295527889E-002   8.11275164283781       0.158734296280082     
 -2.819046434001588E-002 -3.081249342521944E-002   8.10642528036157     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.45393977203897       0.279887662556569        7.75174681647341     
   5.29267631302008       0.189375765749629        7.65189428079403     
   1.32971782513685        4.37882207932937        7.95550203477164     
   1.21053120375765       0.155121621955027        3.81470861431596     
   5.10994364631501        3.99163044136893        7.90982861934759     
   5.23215914211785        7.81316165872374        3.98140516392301     
   1.00534113220490        4.11878903997894        3.93575945951891     
   4.43228644968477        4.01958127600285        3.77433278623866     
   3.38988477962037        2.07164108488960        1.83559047693030     
   7.13963200665346        2.09918427146485        1.60700443549504     
   3.17392232100113        6.21213565920142        1.79300476172118     
   7.08481385069633        6.11728338788717        1.69811267960375     
   3.10538036037764        2.06613671183514        5.86006444390094     
   7.07219979990190        2.24047142018321        5.47547733305421     
   3.29354499065957        6.02592638703183        5.85377082120139     
   7.12816085547592        6.23107487950836        5.81452291891544     
   3.07685247005017        2.47304543854077        7.64385148162295     
   3.40095552856951       8.657689080617563E-002   1.74100612747593     
   1.29565312798686        2.00605619420542        2.43456931170609     
   7.36485612886012        1.92863431714719        7.68296800572518     
   6.78645571177363       0.208399654793976        1.81587157574110     
   5.27505458358674        2.36962283916082        1.28397368284711     
   3.44349261575291        5.91302067263686        7.65583545310671     
   3.18599600879681        3.99948872802193        1.93873277366011     
   1.22767132939058        6.40406733112290        1.46468790590567     
   6.72750654997022        6.27586335409501        7.91853062569450     
   7.37112897596611        4.08563022994219        1.39368249193871     
   5.02106153854874        5.76684600602517        2.32686975700834     
   3.65231906704026        1.90623944352084        3.91710917602535     
   3.42725945268600       9.777743429641585E-002   6.14147288364025     
  0.922076304751400        1.70976082339842        5.30144152482615     
   6.85927732960916        2.33338981455666        3.67951425301796     
   6.66932436689367        7.99946710837488        6.09297212028187     
   5.16714718470020        2.57421868056704        6.10841083290576     
   2.81348063830030        6.18752755876553        4.15516756290248     
   2.79608621891983        4.02156714978974        5.50566836334525     
   1.29181449467645        6.62215474257696        6.42188055495012     
   7.65161634477102        6.26687658929139        3.69225561143356     
   7.54540531534039        4.22606444923573        6.09055642324745     
   5.16303752233104        5.89182514010388        5.38477293244904     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.191390774562     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.00866595039361      -0.844348646410185       0.190262095383370     
  1.142294171186399E-002  0.273400315024544        1.45860401901208     
 -0.814475728934872       0.162868725699403      -0.102417690724419     
  0.403508562571462       -1.83858866905697       -1.20836299565071     
   1.22544860330172        1.75059237001102      -0.896476062405346     
 -0.494321391288568       0.740238273874251       -1.09077683863285     
 -0.979657225232608      -3.627565362586989E-002 -0.388184086012852     
   4.01609834915589       0.553671881918256        1.83339457197750     
  -1.43014684187609      -0.972180559405577      -0.123893854308459     
  0.745449301009089       0.464362730115039       0.303875789424242     
  0.263164742908490       3.489695457416321E-002  0.223851148376164     
  0.206507491357569       0.650613966068318       0.151857587724695     
   1.55923959567958       0.304713515026989       -1.78387899481349     
  -1.63597893543361       0.128704882907995        3.32849949365651     
  -1.41355299483616        1.04714552436491        1.51685000040120     
  0.848566393805170       -1.96880037942277        1.33730248869250     
  -1.54666725590066      -0.702208806327560        1.74388627353484     
  5.553313057786963E-003 -0.131378824776619      -0.617417178639285     
 -0.184548392489852       0.213815011041060       -1.47378438447341     
  0.835682639884424      -0.602073782752859       0.302516058791132     
  0.144286786133360      -0.486838776536934       0.241373193914625     
 -0.895892757708291       -1.07215670135293       0.753908927907510     
  0.662720989194537      -0.947747149493944        2.77502537809431     
  -1.80728479534307       0.885656361467482       -1.12740564395660     
   1.08709089474161      -4.543455831459379E-002 -0.197465768830490     
 -0.412255059631793      -0.473613554923658       0.684171916585419     
  0.453702457074376      -9.636654260170070E-002  0.369949987924745     
  0.639183285161501        1.69492666689788      -0.829607030940209     
 -0.733897332206329       -1.64593484894349       0.249436158455684     
 -0.249809810289175        1.32313900768649      -0.296947529013597     
   1.85745871988064       0.690290927037442        1.83265388898761     
 -0.894002340521144       0.550527508139598       -1.36017782110275     
  0.549642013695250        1.25058827331347       -2.57926778206608     
  0.889703603235574      -0.637738277268429      -0.791411777506217     
 -0.217728821439885       0.639148672572989       -3.23046227992865     
 -0.755946839283225      -0.754622925414752       0.443154138716201     
  -1.28309967695763      -0.352545554963559      -0.240786163997164     
 -0.836975117056153      -0.408625479001775       5.966474250840487E-003
  0.139948546555452       0.790910830564234       -1.28400517684138     
   1.04506250931859      -0.142375109458009      -0.121473234640168     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.86239826489300       -27.2099857224995        19.9501501254549     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.12212359708506       -13.3960987752376        21.8837875610586     
**************************************************
     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
--------------------------------------------------
  6.408887288231530E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86085768633904      -3.853122300692677E-003 -0.185754129484973     
  3.512932842588991E-002   8.12472334918920       0.152610253565148     
 -2.818558657449260E-002 -3.080716197283898E-002   8.10502263437025     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.44692527400002       0.285909388486225        7.76561483623178     
   5.27718067483593       0.186971545393967        7.66630192999388     
   1.32945428425265        4.35921856145535        7.97290793134000     
   1.19312878724725       0.156745365221514        3.80184485827396     
   5.10056912541993        4.00740270336408        7.90862773453316     
   5.23095704400864        7.82734029447468        3.98548542677722     
  0.978330529037830        4.12470140399617        3.95732634659812     
   4.41184741680303        4.02404856824887        3.78722643387574     
   3.35475150626382        2.06618374317540        1.90810577924333     
   7.11886996381051        2.11491159664271        1.63426725314539     
   3.18063922833711        6.20728392232401        1.81303639777408     
   7.06900320140085        6.12384349963668        1.71370645462528     
   3.10198169119987        2.04459716826439        5.88220752115014     
   7.02440739541033        2.28968969780508        5.47082041933622     
   3.27485983407310        6.07149519578475        5.84593935157340     
   7.11204969277694        6.23284923653977        5.84280268405578     
   3.09366301513932        2.48436528166473        7.67212973445417     
   3.44765782005381       0.160727809037379        1.78735484045982     
   1.29799722983586        2.06322587936886        2.43758562386455     
   7.39546909689346        1.92346120451142        7.69335123666296     
   6.79521241952620       0.249362714787705        1.85702706042215     
   5.25459264362132        2.34150805850465        1.27258090438682     
   3.48684699593100        5.90275436065881        7.69460278064609     
   3.23189796742021        3.99405000956757        1.95160768769543     
   1.24010398734912        6.37731380707246        1.44055395990191     
   6.73640963177385        6.33807080728972        7.89188211819726     
   7.33953704764345        4.10575413422890        1.44459572333055     
   4.97299076278134        5.76438746157127        2.25005630690957     
   3.64329363120797        1.95318753178799        3.95970797025163     
   3.43716543961933       0.109884645067003        6.07149577079608     
  0.939529246499664        1.72668140420220        5.31701284329341     
   6.82936077631490        2.39117761153687        3.66606284983959     
   6.69582853623947        8.02175137145981        6.08156376175189     
   5.15711990992979        2.63047833493983        6.11864050976280     
   2.84702717048872        6.21260684132021        4.18789039450167     
   2.81127832588157        3.98717118181897        5.53558859151331     
   1.29664545848969        6.56914675405464        6.41261393213948     
   7.59317474724504        6.21158423289220        3.66318591910284     
   7.56577453874955        4.25535123821154        6.08836145624911     
   5.15205433455791        5.90819066827503        5.48771824920891     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.130973086591     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.20163576545622      -0.957038201721213      -0.103840364087137     
  0.196514908714843       0.231688568688248        1.20693104716341     
 -0.625423175922300       0.217824480522440      -0.261428602482662     
  0.217345710694783       -1.36483593238467      -0.821168836950951     
   1.04844952771328        1.80322878534954      -0.462157467668202     
 -0.526031726117452       0.616038444909078      -0.860161360822480     
 -0.751480070655333      -0.137811509481143      -0.292629922942203     
   4.40236017364729        1.03584882933870        2.18081996639747     
 -0.928882766707737      -0.421309094029678      -0.666663213192167     
  0.540757211775732       0.793310948726758       0.151905297689134     
 -0.131980943325831       0.242652729009094      -0.353285193143791     
  0.184064874366821       0.561832859132132      -0.289018458543930     
   1.34342251746255       0.968504663034715       -1.74529122884538     
 -0.836464300379030      -0.314208782195302        3.36727165800627     
 -0.914309140680997       0.443780690418565        3.81062839699925     
  0.887390646116278       -1.76680945748275        1.38501482585836     
  -1.68577571159611       -1.05074040568309        1.56282768314488     
 -0.311669139957298      -0.667249098440632      -0.500004307519221     
 -0.106196778156831      -0.244651633030986       -1.24982211235691     
  0.745282108694123      -0.520547773377084       0.386602982642417     
  0.249869554418068      -0.893477126842065       0.352013754001809     
 -0.830033617970419      -0.980226561813263       0.693341483027610     
  0.179968471769526      -0.493242983859546        2.04833752495444     
  -2.16047356866838       0.399286505930028       -1.26145342740815     
  0.943938594424423       0.238463829232529       2.136433052896682E-002
 -0.305436807471466      -0.613115822418092        1.20119560471866     
  0.468614533376721      -0.201557985129855       6.776719141614099E-002
   1.33916819629614        1.74579753040758      -0.224337010986908     
 -0.735200868950005       -2.13425884049269      -8.596057771324606E-002
 -0.193959243205641        1.11897035911061       0.117771843171737     
   1.24796726569039       0.429684181557349        1.35158044912549     
 -0.742117764940416       0.435245627070895      -0.998951203135496     
  0.304939945750799        1.28481921015434       -2.54912823031756     
   1.02283879492938      -0.966918985423589       -1.00290672131364     
 -0.672009877747294       0.761581377621774       -4.71215995686263     
 -0.945369733194750      -0.318982739089501       0.284022990686726     
  -1.00707547992186       7.652963821366164E-002 -0.186881425934876     
 -0.633186809944427       8.734756945714203E-002  0.344291961959078     
 -5.796600806473556E-002  0.617431897994370       -1.18662946857152     
  0.992579708248292      -7.962504936659247E-002 -0.719635598957535     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.47355471235575       -25.7938941018982        18.5481032604998     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.6300851491358       -12.7676501422727        22.3584914429133     
**************************************************
     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
--------------------------------------------------
  6.408887288231530E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84840791386264      -5.951035024797215E-004 -0.157478659089330     
  3.518437737486206E-002   8.13528069176195       0.150092019401688     
 -2.818790465290177E-002 -3.080969565850388E-002   8.10568921897066     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.43819143562690       0.289013245815094        7.78231505052993     
   5.26227438961774       0.185625448616585        7.68587484874013     
   1.32873736355759        4.34018529780479        7.99318217868799     
   1.17559048959943       0.157411397612283        3.79048597400339     
   5.09230482340077        4.02349750788234        7.91174187802944     
   5.22953347366025        7.84122093460031        3.99269572016802     
  0.949286162693472        4.12816494910737        3.98086821161627     
   4.39799597052543        4.02959446653633        3.80644226610532     
   3.31581246949726        2.06034081963899        1.97935143928816     
   7.10109310348979        2.13500244461246        1.66617252836193     
   3.18665299490848        6.20344362138948        1.83370587765654     
   7.05350611073648        6.13318476580126        1.73327273517054     
   3.10663910792730        2.02888178923647        5.90031598184443     
   6.97149755144494        2.33792513698663        5.48151512053310     
   3.25133107449726        6.11970273542049        5.85948002335865     
   7.10120003678208        6.22436064285692        5.88220400978394     
   3.08992396032511        2.48518816458221        7.72735945560531     
   3.48495004188643       0.230765707393121        1.82450739002971     
   1.29676706261391        2.12200996222851        2.42401237191375     
   7.43504286093437        1.91201544703334        7.71587608067590     
   6.80938029265817       0.278091567542858        1.90142935830717     
   5.22560428970350        2.30329788429024        1.26887803951522     
   3.53471387023675        5.87970775248449        7.76608864573829     
   3.24389607915045        3.99294247921912        1.95846304824375     
   1.26555487290802        6.35371820242587        1.41838782773278     
   6.74229130532002        6.40081055002833        7.88466354713301     
   7.31722074912826        4.12520578431140        1.50595738283122     
   4.94678254299635        5.78663145895734        2.17465294878740     
   3.62760436572417        1.97015021928007        4.00604473190767     
   3.43929990005822       0.134137044149372        6.00369242415383     
  0.970721523915519        1.75457081395627        5.35551650185833     
   6.78498250711354        2.45365775344783        3.64602252458004     
   6.72498161393150        8.06322102642527        6.03910888354527     
   5.16025008371994        2.67255988555570        6.11425578042867     
   2.87496188978381        6.24501254465847        4.16121076129233     
   2.81574768756358        3.95025045562351        5.57427651576336     
   1.29209458361639        6.51558636444095        6.40216913390063     
   7.52017290107632        6.15759403300702        3.64410214150859     
   7.58659848240342        4.29386159515776        6.07140141446192     
   5.14933077737603        5.92043513760072        5.58595771324749     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.507001396261     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.37806053799243      -0.795852712155516      -0.289961380758102     
  0.476216370780256       0.210232757382509       0.874167613221384     
 -0.417401660193630       7.854289259673140E-002 -0.321334949825994     
  4.341856787120030E-002 -0.771614133375958      -0.344879157162093     
  0.840225155528665        1.55954633433634       1.705539896735735E-002
 -0.494617819704208       0.569125722280341      -0.661439799580738     
 -0.463470484386213      -0.209788050182299      -0.327623718088433     
   4.32435449427739        1.31626983924088        2.09907706284155     
 -0.480583163572379       0.431805390557600       -1.23701093962274     
  0.303171935284713       0.966500633816368      -1.265414747730362E-003
 -0.577049216366739       0.301358930491232      -0.692553439984471     
  0.172733698268059       0.506161761987480      -0.600099613122054     
  0.906688267807897        1.58140094792589       -1.30749356431459     
  0.137403956204216      -0.812613450564945        2.92931736595796     
 -0.707463421364596       2.390776060287044E-002   3.91673973513483     
  0.819243877815534       -1.06713842525856        1.15393813293395     
  -1.60840244390047       -1.31889929493550       0.941530695920759     
 -0.570106049913910       -1.57540806217250      -0.452394591416646     
 -0.167550512925913      -0.762684578446559      -0.890916129509177     
  0.522513360485025      -0.375523335936499       0.496085511465208     
  0.370169458724979       -1.16165018286571       0.420028554461231     
 -0.492442376187676      -0.702560437593678       0.524622169126293     
 -0.398156914678488       8.690599750999897E-002   1.05570604997967     
  -2.09861935169320       0.223685040048179      -0.992792113933368     
  0.736881884237707       0.488770526333971       0.195265287954948     
 -0.203763998688054      -0.657527303608362        1.49714062935257     
  0.404063401479993      -0.246379901325287      -0.335278768841998     
   1.85120921935844        1.51167401546024       0.344280489598280     
 -0.617746956683432       -2.15510387108878      -0.504809428888153     
 -4.073299456448927E-002  0.559980325230030       0.568717622331199     
  0.636023903050232       0.105772649882694       0.685532393189611     
 -0.528963102067565       0.281012678892579      -0.321910990817520     
  1.592946536173316E-002  0.901402105366281       -2.24442753701620     
  0.807551630016948       -1.04700149204515      -0.893111019282928     
 -0.517216811529082       0.611334855994675       -3.98376656254158     
 -0.901233271475774       0.201301847803006       0.129940394221751     
 -0.555450523059072       0.406320658169795      -0.165804568679320     
 -0.407372743586011       0.507440006613539       0.664805993484222     
 -0.317649591340671       0.289761997548121      -0.877500052798404     
  0.584753337344343      -6.760791997632784E-002  -1.05676429486509     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.29031460073500       -25.5159411834428        2.91077813077535     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.9771399850748       -11.7517410688403        18.1647351424856     
**************************************************
     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
--------------------------------------------------
  6.418206564460865E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90536002396090       0.109777561395139       0.348446967108807     
  3.592694106050427E-002   8.04082683308753      -0.184246271531628     
 -2.849415666655858E-002 -3.114443254140820E-002   8.19375478030853     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.01341593150788        7.87289839160792        7.96714889807844     
   4.89731807236748       0.497573231102073        8.36961164448081     
   1.21652958684508        4.06653273785986       5.937480559207670E-002
   1.14173211348525        7.96951866128708        3.70985612882364     
   5.38033183195516        4.34278992444167        7.98053045262427     
   4.86110119994392       0.233886919234103        4.13598461917192     
   1.09291240049588        4.05302127844971        4.01214304946913     
   5.19626470201332        4.45338063721128        4.15937533851954     
   3.14632658771167        2.46661582875678        2.06453330039164     
   7.07174562556699        2.32239729117373        2.23557922351529     
   3.05185048045025        6.14123536562355        1.88706274021438     
   6.90741023245284        6.36480903930213        1.98412421951468     
   3.26030320697600        2.10515535731550        6.07224889317926     
   7.08827305121831        2.21674814767737        6.31707359721349     
   2.98801259829718        6.22739930820780        5.98608007697980     
   7.03949485242711        6.39053408979594        6.07923286366340     
   2.97322298044887        2.55390971808118        7.99178525540646     
   3.26182362820172       0.146081451671505        1.84927170627404     
   1.27189447655726        2.15622966155889        1.56160867372988     
   7.08561773123794        2.04568071415543        8.35030464231551     
   6.98755743349803       0.535496218517588        2.51522519843435     
   4.96881969852115        2.28833778177290        1.65684371347373     
   3.02042197139246        5.74287624797030        8.16835415258364     
   2.73772801912528        4.30328166938913        2.37951016554859     
   1.15377424157532        6.26856489002902        1.44337153568515     
   6.78046873896767        6.66030579085486        8.14139240597886     
   7.18816463265247        4.22308988968539        1.70579588802515     
   5.11948303757565        6.03829445706833        2.17481490692796     
   3.46626930608722        1.90286992797830        4.02843629805726     
   3.18382337602601       0.172795313203597        6.52391858668527     
   1.06145267928259        1.80738027902498        5.61011497927714     
   6.72147074113222        2.70051169934600        4.08415861519984     
   6.69945885512193       0.378542268519345        6.03923172577122     
   5.29496340708384        2.53986000954520        6.66736454278881     
   3.00505905558978        6.63250165367757        3.75535177439284     
   3.03838236384812        4.38221444940907        5.09530144907912     
   1.17203777324058        6.32203004684461        5.70741060722176     
   7.11261996400780        5.87312516637079        4.05741941960527     
   7.29844487527211        4.46431955776853        6.44694361465852     
   4.96098716545490        5.93857571257136        6.12090216794108     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.972421550527     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.305169202890078        1.70039887869222      -0.177492211050941     
  0.641467795639429      -0.305453183899929      -0.789809027221940     
 -2.182920802371527E-003 -0.196149606039354      -0.709292684282273     
 -0.546551929979830       0.980083023935669       0.401472398311157     
 -0.716438528797597       0.500164321889129        1.56068370750324     
   1.20644979026922      -0.659358946776581      -0.583042236954225     
 -0.999065110999733       0.105793505752065       0.679014534483226     
 -0.678456023990260      -0.367728429135524      -0.598558264069468     
 -0.362333922318151       -2.07776342885184       -1.49470511337567     
 -0.172203847354680        1.36127489469698       -2.20203934397796     
   1.26739606468803       0.905981503867720      -0.661263558888444     
   1.66601274061164      -0.764756155652461       0.212434768104769     
  -1.23368095909156        1.28957173190031       0.259479158653251     
  0.873794025570402       0.301129566618241      -0.180328979732524     
   2.18842172036812      -0.872851474675979      -0.329204777670777     
 -0.604482271828277       2.888819677993446E-002  0.473499924902860     
  0.556803450399818      -7.440405164421560E-002 -0.550244526488747     
 -0.377113100250752      -7.818856117120830E-002 -0.394410318025996     
 -0.823015530938380      -0.329042639646122        1.94612791157840     
   1.04927168964882      -0.729154563576633      -8.148465912806638E-002
  9.868560043896735E-002  -2.58468455653327       0.558054321089006     
  0.632821699726165        1.15686245593051       0.999569195126619     
  0.579313721276081       7.605806348560025E-002 -0.478923221144143     
  0.532717424179115      -0.169416832293567      -0.670443177617545     
  -2.31472233729975        1.03677906644724       0.837125724028841     
  0.506999754385656       0.333294293784567       0.823410056468784     
 -0.323052407025048       0.183814068464226       0.428053081633717     
  -1.01045284329545       0.142006122232547       3.690000230827079E-002
 -0.623096190812396       0.274147734074309       0.670635841364161     
  0.241935536454937       -1.20176209636696       4.968151000524448E-002
  6.570008912509251E-003  0.546962598066837      -0.456292725026112     
  0.634998294363934      -0.133673038782475       0.740116724668386     
 -4.019179316523475E-002  -1.67323727249776      -0.813954918073906     
  -1.82503120173557      -0.533461755964020       -1.50667629673215     
  5.452294175178674E-002  0.546144373789134       0.228471590337812     
 -0.260035657302696      -0.137005829106178        2.28396815344778     
 -0.523990570368729       0.997254599336524       0.398190074569981     
  0.619452869311118        1.34461056422768      -0.364934841112175     
  0.199190558530627       -1.30631773638482       0.202851235273468     
 -0.392598462916396       0.380440073360757      -0.735285912420907     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.02389499511993       -14.5625389627599       -39.5798603248628     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.1118989550870        11.8578332450840       -29.5648695927545     
**************************************************
     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
--------------------------------------------------
  6.418206564460865E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92196402902879       0.104289141743095       0.341676916710380     
  3.594249178451523E-002   8.03338543687383      -0.198176103532654     
 -2.846556192784564E-002 -3.111317817156270E-002   8.18553210224173     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.01146457708888        7.85493452583547        7.96058314383263     
   4.88713679276723       0.510880799234318        8.35878726077597     
   1.19545058704228        4.07172011649635       3.764572836478901E-002
   1.14608576308337        7.96582134294296        3.69661128100260     
   5.39223202391405        4.34087153666337        7.96493252152072     
   4.85801250405959       0.256700608702769        4.13555378304034     
   1.12527476898888        4.03298319371745        4.00235732557416     
   5.23579393123329        4.44990732762841        4.12349050176208     
   3.15877946041141        2.44091161456599        2.08306623120710     
   7.10960211996517        2.30479878784874        2.21151353759041     
   3.05259790740659        6.14252434980109        1.84824122358993     
   6.94445251429460        6.34051053661099        1.98344010455456     
   3.27889671203849        2.10790176634923        6.09019997868110     
   7.11606594933275        2.23485086961067        6.27206306213587     
   3.01743212519379        6.19626815062259        5.97907233322018     
   7.02668286476449        6.34762417884208        6.05655011155926     
   2.94599049973515        2.59099217079063        7.99019980488883     
   3.26318738534728       0.100315213725254        1.84075135817481     
   1.27387200022341        2.14389285938218        1.61903338664614     
   7.12484301757261        2.02276429951301        8.28388092871051     
   7.01076875778245       0.520196367535907        2.56103264129953     
   4.93686203973517        2.35610493478218        1.67179018087378     
   3.02748309447404        5.78288901211912        8.14607211857846     
   2.74422866117093        4.28363187456659        2.42861307514852     
   1.14926196271007        6.30924468019954        1.34208208139406     
   6.79650962473844        6.63448526905630        8.14756851351281     
   7.19281820031038        4.22810016717297        1.68550525074347     
   5.08946390930961        6.02084328817450        2.16197560486559     
   3.42969770755433        1.90535408387835        4.00773443985051     
   3.19365593127883       0.179826977411859        6.48682852582258     
   1.05382488252383        1.80879308357006        5.62245289477587     
   6.78505503187657        2.62704592678780        4.12457976171749     
   6.70566810995513       0.351534178855331        6.06348857788010     
   5.26197757123681        2.58071876504687        6.58930311310791     
   2.99193534559192        6.58641228539910        3.74293317811889     
   3.05180090987504        4.43859532256447        5.10448986440410     
   1.16320672438704        6.29073096513581        5.69521914089609     
   7.07389810965829        5.87871256410599        4.03165103104096     
   7.30085655697520        4.44217739111987        6.43179654164098     
   4.93966656818079        5.96411126300682        6.10589077046076     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.249784626729     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.250810173009644        2.08701081459958      -0.981499586763881     
  0.817133772516610      -0.389728321912206      -0.867698414656039     
  0.181420379541638      -0.340700940949824      -0.652327946360974     
 -0.468571486969871       0.950620196586383       0.657597667584691     
 -0.892465247359248       0.529420574943165        1.57567127926310     
   1.26876597324614      -0.932327234678407      -0.399611618759498     
 -0.995777464663449       0.159002336539851       0.923342059540798     
  -1.08942275158432      -0.680276068355143      -0.468424199865660     
  -1.16276285082713       -1.50737230553299       -1.63329436236385     
 -0.184322024829026        1.22831082237534       -1.50115649647258     
   1.28725632027714       0.583360100056604       3.159072768153566E-002
  0.598151309761308      -0.545858150828824       1.034283256496927E-002
  -1.38774601983202        1.34967280330348       2.004818560528346E-002
  6.385888977855791E-002 -0.183420810810000      -0.102528801704206     
   1.28157913015476      -0.401415107900541      -0.504772623265022     
 -0.291864837327917       0.599295911478387       0.620763858366822     
  0.697955220272683      -0.241960556602364      -0.385281835643192     
 -0.213248024897141       0.338875819490361      -0.426044618372521     
 -0.757068713141201      -0.227207757867716        1.69530103930649     
  0.673569663742508      -0.477573101558943       0.158567231148836     
 -4.202309411193377E-002  -2.35756397178936       0.198858096736690     
   1.36626458349715       0.611656193562503       0.627270254296723     
  0.642357148848771      -0.239928832284269      -0.658040729573678     
  0.566903599970859       0.183962354449693       -1.25895877207747     
  -2.06073834252621       0.234177136350449        1.71279572877592     
  0.320431664033675       0.298354579390434       0.666166479689916     
 -0.215695650127505      -8.897200271324011E-002  0.521182415783150     
 -0.271374728979941       0.146760285425519      -4.691033851422124E-002
 -0.574055272471344       0.237155112638859       0.798448470708765     
  0.348624223729718       -1.18704913870218       0.202153154014194     
  0.168723932471255       0.611290321798763      -0.504260252055645     
  0.371791507246508       0.313123580022471       0.455971169049991     
 -5.454463434059043E-002  -1.31719324275361      -0.814258478207458     
  -1.08059993584922      -0.709693584634848       -1.28464454641057     
 -6.569213341134224E-002  0.991073222887277      -7.731600896953159E-002
 -0.113494846360959      -0.701733797505799        2.12106596494004     
 -0.436575077258298       0.988548759851421       0.426524851686259     
  0.987853598604926        1.21406927075713      -0.385015646856175     
  0.180860007295304       -1.29802410047187       0.176577936093116     
  0.304458822854068       0.174813778001268      -0.657918805971130     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.65689025366388       -15.5047066682915       -39.5180287097238     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.2332042868034        12.0380201285233       -30.3093545714535     
**************************************************
     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
--------------------------------------------------
  6.418206564460865E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86631849975787       6.953405566026412E-002  0.348704091009878     
  3.518557242275527E-002   8.11369876504889       0.122378412024997     
 -2.834090555713837E-002 -3.097692736124724E-002   8.14968602524306     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.02288731092038       0.426749927369162        8.14906044464233     
   4.92738583053747       0.178798188640710       0.256851938713772     
   1.04582005800269        4.31728909962531        8.03317195761766     
   1.02860843019265       0.159567327839929        3.98979733881744     
   5.14824341828498        3.91887358773760        8.35367914773872     
   4.78693798394982       0.284132559541979        4.21708841096786     
  0.967592458922638        4.40515454199370        4.17744315629594     
   4.94417085344766        4.44082492964796        4.40705604284560     
   2.98346300159443        2.42974094054956        2.09122087909862     
   6.98902287686463        2.42157682809358        2.33004891548875     
   3.06180886431914        6.39914615069772        2.29658328306834     
   7.05012081239387        6.55240832375482        2.39340019356043     
   3.02722229233594        2.37110422351924        6.41046359475683     
   7.01288546310387        2.21198507721824        6.22180363300704     
   3.07506499043810        6.40516761792296        6.36841377433991     
   7.02939429550802        6.58953963824808        6.44126889322688     
   2.82792741721621        2.85599275643919        8.30800980765150     
   2.64634861926751       0.406867072545879        2.32162483084104     
   1.16129046452524        2.65676891564001        2.11486932983291     
   7.04637229305234        2.54266150068285       0.423892960799758     
   7.21381405499192       0.369536811656786        2.60418725020817     
   4.76567226354382        2.01721736669871        2.01774208326401     
   3.11456837645555        6.39613576526003       0.244191522043067     
   3.70409101639841        4.43065369973715        2.76022998608419     
   1.18473502500289        5.95019556727585        2.10259924923816     
   6.95583554141879        7.12185465095317        8.47188561876396     
   6.97433908164640        4.86598676797748        1.73405524014149     
   5.12542669807523        7.00687441715876        2.61521090458265     
   3.03597250890105        1.84474714550243        4.53290517328465     
   3.47697150765333       6.999935010474813E-002   6.55382034591064     
  0.982021880200011        2.10935214480653        6.39465138442285     
   6.76019691274363        2.94969173273733        4.21545468942039     
   6.48486929065139       0.337028121296862        5.93259342367594     
   5.00090700743489        2.96466236802343        6.34798840586572     
   2.87319922366304        6.86252794075501        4.33511325745201     
   2.70165016227108        4.52403841809294        6.05432379459085     
   1.11139431129475        7.13367245085114        6.48932771633135     
   7.39029937289599        6.34723385504896        4.56008361263356     
   7.17380261424204        4.30530642271860        6.61622467323908     
   4.84965347494225        5.91043483659647        6.30659779408243     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.019794141379     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.825098689868094E-002 -0.521172999925171       0.670374232708735     
  0.155501862358996      -0.559018482648252       0.267745013750978     
  -1.01646343379533       0.758804690060728       0.759136575216510     
  0.242202835133019        1.09177524814591       0.635147992106247     
 -6.964026755690841E-002   2.36230632070828       0.354892558356429     
 -0.381368217461596        1.15904400491815       0.460199558653282     
  0.308133882666217      -0.392766571907955      -0.449629171924495     
   1.29316884900594       0.269607235175114        2.13631768558493     
 -2.078514848550292E-002 -0.568041720082682        1.58952470343666     
 -0.102657391917955       0.375311374943165       0.502440165513397     
  0.170906389968568       0.191647514791125      -0.284771775539614     
  0.480303185292960       0.805883919557921      -0.362364287897274     
 -5.674666691742353E-002 -0.285726625293070       -2.00052506598895     
  -1.49177920970999        1.94078081387983       0.493685457560318     
 -0.763477326327256       0.629612450413209       0.517308961486077     
 -0.344310252194403      -0.610549373517426        1.09116556105612     
   1.01761853422846      -0.885287334113309      -0.580398414505177     
  8.414427376111723E-002  9.086977844595906E-002  -2.03152171666510     
  -1.43225665921608       0.799766235818608       0.578416898264101     
 -4.139179990540851E-003  -1.62896027125931       0.188574617292306     
  0.553788973014705       0.362893331790569      -0.195375914404088     
   2.12658636737264      -0.106041607078739      -0.439038041948545     
  0.325042325352354      -0.441409321510168       0.500108259702467     
  -2.50305099348714      -0.320561055984672       -2.34616304662100     
  0.183355312956570       0.310813871524845       0.385170783612900     
 -0.319456769081287      -0.137739068157523      -0.502666924947989     
  -1.22997738908786       -1.74359631733347       0.296295835941880     
 -0.715882660358701       -1.47276540265221       -1.29927295561174     
 -0.134911911872798        1.17374894311035       7.220038607382828E-002
  0.371520418074368        1.53938057391943       0.380577145521977     
   1.30898672583398      -0.493753849903518      -0.385431917800048     
   1.05595253056851      -0.804230772884586      -0.490657329098089     
  0.268761496282331       0.929097489397344       0.266673563542799     
 -0.711508868863276       -2.19996565574347       3.196502907144433E-002
  0.512441802803451       -1.70089569675731       0.675343204948552     
  -1.38229774074322       0.232469626666361      -0.577644422447879     
  0.617614433304165       -1.41713535267907      -0.789725466850635     
 -0.440682741880505      -0.684548329862453      -5.506508567429190E-002
   1.12729481836829        1.27174160363809      -0.179972830974536     
  0.970305639795372       0.616379325036363       3.993815599749012E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.5383173778585       -9.71601624415076       -19.4894438002372     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.9868798648896       -9.97744438996553       -13.6529529833930     
**************************************************
     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
--------------------------------------------------
  6.418206564460865E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85743949451622       6.426875034394966E-002  0.368520311356226     
  3.519264366794531E-002   8.11616526579545       0.123463009394148     
 -2.839260799566854E-002 -3.103343870593817E-002   8.16455353326708     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.992359657484564       0.399894032221285        8.15556027660004     
   4.91905023416419       0.180176512204195       0.258055420158108     
   1.05719354425056        4.32180587136322        8.05119546824776     
   1.02550214749026       0.154419519162198        3.99129394071938     
   5.12840294132067        3.93428249392041        8.38707033100022     
   4.77477542161678       0.289233141741518        4.25216166738144     
  0.966587448976208        4.38579879164404        4.20039337622075     
   4.95104864339020        4.43292883464760        4.40879000217102     
   2.98262727709607        2.42983863270080        2.11887541914950     
   6.96807578766386        2.42665467935947        2.36780712905198     
   3.04809788478025        6.37711733039665        2.29039013511948     
   7.01402657301425        6.55792160857169        2.37963627868860     
   3.04978303522071        2.35733654198239        6.45082560894310     
   7.01043420426927        2.24517122271209        6.25070943973303     
   3.08084597016765        6.41417910629888        6.38738221757229     
   7.01406516892933        6.59023840663876        6.44372134685213     
   2.77942991572922        2.81194478954803        8.28956773339286     
   2.66959219484938       0.411005426367719        2.29926924623678     
   1.18664336463713        2.71588022859898        2.16896635922658     
   7.10296560739586        2.55526838849354       0.465619576409173     
   7.22696425895359       0.313925770009573        2.60425759903254     
   4.77926205480795        1.94507389780634        2.04196311020713     
   3.08560859428616        6.43755307301432       0.249139870613048     
   3.72671893058326        4.40909345257727        2.74224603636552     
   1.20460980621177        6.01911852245286        2.17613240418365     
   6.93376573208917        7.08305744194169        8.51602339132914     
   6.93993272130389        4.87533138771136        1.74892317561222     
   5.13292394951096        7.01653564636155        2.59176429540185     
   2.96152017429331        1.88203389353431        4.51507269569050     
   3.47696290448225       8.845049796490763E-002   6.56632947609852     
   1.01150264408525        2.14293441638094        6.37730139226365     
   6.72364774820618        2.89972699710080        4.29352422420463     
   6.44240083759976       0.405567388602461        5.92234693128475     
   4.99487004908201        2.94791955833671        6.42952767155114     
   2.86845576867552        6.80757801660356        4.40185540196309     
   2.73211128975251        4.57133519761825        6.14119090814796     
   1.07551851343502        7.12035079859405        6.51069872380379     
   7.36367792736929        6.31314902517440        4.59106728357287     
   7.17383387941636        4.29631606709410        6.66557270905970     
   4.85609510245180        5.91701121190684        6.35046685173416     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.205927406969     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.191935976996737      -0.128529392732098       0.752396936478072     
  2.706686613239627E-002 -0.501735532183108       0.410301659088171     
  -1.17152498568852       0.683615508740095       0.724249844982311     
  0.417323339064203       0.873342818717171       0.385892145154381     
  0.228121448012754        2.18517113667157       0.522058565735290     
 -0.660831231155340        1.05441779595250      -8.683362915131927E-002
  0.482661570384076      -0.323005340713957      -0.356636523890773     
   1.07193456858435       0.380810456652668        2.38024010124002     
  0.482140941086726      -0.864509671674115        1.44201239117739     
  7.044500419256580E-002  9.971694932362224E-002  0.378578476298583     
  0.571602420265022       0.570404725270304      -8.108788527481581E-002
  0.773823261066859       0.784271811321601      -3.157247980489353E-002
 -0.555095249489692      -0.402055512306157       -2.55569960818183     
  -1.28183065400967        1.82549025653224       0.756631680911469     
 -0.762146427607338       0.752289671742682       0.605240796780778     
 -0.481179536692492      -0.412278144365619        1.46572273611441     
   1.28728391899343      -0.841757734999585       0.311869811797137     
 -0.225883659205272      -9.798275505120465E-005  -1.60613357324333     
  -1.78635586847118       0.807276770453650       0.651519764054744     
 -0.317600491475370       -1.52456193054023       4.919863402845898E-002
  0.652791147760126       0.975607282363829      -5.009888491247895E-002
   1.79852931758192       0.404243764507831      -0.444855390796525     
  0.318657825351236      -0.558520283553089       0.387260827819877     
  -2.29983800102125      -0.346666067409435       -2.28503733552993     
 -0.315871743249959      -0.110415796474877       0.150580348492313     
 -0.286960170016862       1.939997344657162E-002 -0.792922015922149     
  -1.04145484173586       -1.98567405842188       0.367955622739886     
  -1.11351854516482       -1.39599353931685      -0.850643732557506     
  0.471448488289617       0.996585284903517       0.256893655171250     
  0.250153958263989        1.47498337062903       0.190025772294093     
  0.880170047694340      -0.617193955753991      -0.314994889174128     
   1.01239748713558      -0.550834189797175      -0.827507053914280     
  0.663391192535557       0.367796573396738       0.536904767165908     
 -0.696344507093992       -2.01372035007504      -0.376145860588048     
  0.561843149354996       -1.23918339009955       0.295570617923165     
  -1.49421594182721      -0.225978337743730      -0.772623814131316     
  0.625421908591080       -1.29449593919098      -0.963797937640186     
 -0.499650890657711      -0.591950481995902      -0.210867906919760     
   1.01386391936769        1.06287308064731      -0.330282912736111     
   1.13098688237709       0.602924911978301      -7.556774970863114E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.49347469184247       -12.0597563135733       -23.0014803278246     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.9393677821560       -5.87932915215160       -16.7080532267421     
**************************************************
     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
--------------------------------------------------
  6.418206564460865E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08818832889095      -0.147804668303818      -0.193581762519903     
  3.698364534378269E-002   8.28956901534775      -0.174142897836274     
 -2.751211694085685E-002 -3.007105211884568E-002   7.91136029595938     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.864216289866987       0.391317674950978        7.75933457843308     
   4.87595768965269       0.267112673004604        7.42401748315785     
  0.613498049576413        4.51573558437738       6.998500418861139E-002
  0.826641346586257       0.631278230005076        3.79034447408348     
   4.98532479918754        4.53660349338107        7.52812384080250     
   4.78437715950635        8.08582645034531        3.42235667483624     
  0.753564987532307        4.37226692386578        4.18967112536663     
   4.81961634665945        4.27160866861650        3.54385223249831     
   3.18090249361551        2.18751322559915        1.79645969058548     
   6.93048119140072        2.31319703181897        1.67171142386568     
   2.83880588198663        6.57527004859397        1.57307046413187     
   6.95548411643922        6.57572415055868        1.49678336332732     
   2.90504445205401        2.44391696109790        5.92908817819671     
   6.79944360018612        2.34964439617922        5.65727868063449     
   2.74570335185178        6.50790216867480        5.46043744681983     
   6.90455222637865        6.67433449379921        5.57912728087496     
   2.60434682930199        1.96370138889221      -5.173123102158655E-002
   2.65171389969305       0.400812692893533        2.54349394814215     
  0.599349103573541        2.96514402297130        2.17383717683668     
   6.96797818645599        2.61621308510119      -0.167942893791573     
   7.64173783217828       1.859156307922886E-002   1.50966413519249     
   5.03696332308872        1.66561150579068        1.77547219972606     
   2.56447780560587        6.70627191751988        7.61071476920041     
   3.75567480094470        4.06969587996968        1.33704376768153     
   1.11470887826497        6.06484317126872        1.88049998753305     
   7.14793041424946        6.31613790033543        7.55928396241294     
   6.43475240571847        4.70758496663788        1.61044575193557     
   4.63771396101402        7.11154300165261        1.17077057383751     
   2.84955697221584        3.18676577979545        3.72417125323526     
   3.24814734534441       0.101609425579603        5.41746735173029     
   1.05982474862275        2.16412057925893        5.60639979332766     
   6.79020023500354        2.40191462175203        3.66262533923104     
   6.76043602975989       0.372817222457322        6.03683146910816     
   4.79082998803365        2.61394164932631        5.97057276918256     
   3.34613952804905        6.25940610182963        3.37304428918964     
   2.52633034948483        4.37904512702653        6.23634763950268     
  0.694718393518045        6.95640237197895        5.56034497912561     
   6.66047941097439        6.71572624440598        3.40582345427935     
   6.83253446705034        4.24137156166344        5.72542502300710     
   4.86687144251660        6.38738100967845        5.42252960585345     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.979699495241     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.232122689918700       -1.22336311173546      -0.684333296093470     
  -1.04327727603298      -0.156582786432261       0.903198008314082     
  0.974775282299810       0.477055614408581       0.669533251616102     
 -0.631095513399151      -0.712895288363523       0.352050253346323     
  9.846965305186146E-002  0.802973000965794      -0.441605653440394     
  0.740257002388035        1.27133176015719       6.522460038176343E-003
  0.214192755599581      -0.333425934072621       -1.58857740029739     
  0.884406146029807       0.844508058040281      -9.332016156219641E-002
 -0.697565292138053        1.93368188044839       0.616163421531388     
  -1.26755865178580      -0.175660583002619        1.55231387053755     
  0.584089771558756      -0.167804353828558      -0.681060887979678     
  6.464290137353758E-002  -1.04560498620582        1.18379533312017     
 -0.354640707489803       0.409512280371638       -1.13186230268274     
 -0.178657435714621      -0.264658669536298       0.684753737528173     
  0.882070546959449       0.158608280400127        1.37553510405463     
 -0.543498576543078       -1.39234101777096       -1.17812685561237     
  0.565702155606844      -0.573918307752713      -7.810681284235800E-002
 -0.454393424771145        1.45649092824204       -1.37535943105079     
  0.962660042742545      -0.120628806972793      -0.528145809871532     
  0.392784347875548      -0.426445463728430       -1.06290673279168     
 -0.222103885043822        1.52403398890409       0.423932299169900     
  0.629165678812639      -0.135258570665321      -0.464347188751729     
 -0.573219455193835       0.854305724083742      -0.600289595690503     
  -1.27975266627512       -1.15927631755403       0.876479277533511     
  -1.51383336277160      -0.948146267656858       0.401939686104387     
 -0.327219530890444      -6.578959764803154E-002  -1.58391348610763     
  0.376619708363077      -0.189221343940648       7.596841422706134E-002
   1.46148269091507      -0.241108169364986      -0.213304456988776     
 -9.387705158737247E-002  -1.30504221478812       0.233142092036857     
  -1.06507526514001       0.985246455648513       0.827899761146423     
  -1.18362117245072       9.063188455992373E-002  0.156905736512517     
  0.290118791926220      -0.201872309916999       0.666913273667035     
  1.389725147477822E-002  0.683434640172678      -0.492681880460114     
 -0.615323097020324      -0.530155826830011       9.446112620138027E-002
 -0.680477599458736      -0.983677276925859        1.04445374543971     
 -0.436034981574747       0.889583591343158      -0.771575470420471     
  0.246693515798585      -0.188135114028790      -0.785324743215317     
  0.821631786607767      -0.102407282818758        1.02516376243006     
   1.54738234865909       0.605474449258250      -0.926057062255714     
   1.63729139773612      -0.347309948624855        1.52529156650640     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.89844120826758       -44.1307035383982       -22.4483935638537     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.18773078313255        24.4732520030828        8.02682156221303     
**************************************************
     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
--------------------------------------------------
  6.472329279502487E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08983063095100      -0.146953501725383      -0.172402470900623     
  3.696535438883038E-002   8.29301018722193      -0.164494022488749     
 -2.744208647590574E-002 -2.999450803588765E-002   7.89122239668113     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.868604617382386       0.410486564794725        7.73836446033382     
   4.87864548870916       0.264521589042798        7.41991671714728     
  0.612054454260422        4.51317112523554       4.674819285215106E-002
  0.824823939486014       0.631189046433697        3.78129153081115     
   4.97876249151872        4.52751353219305        7.54064216232651     
   4.77792508638870        8.08615613658874        3.43615678828515     
  0.756851742406005        4.37377166765293        4.18637378969801     
   4.80981251713415        4.27900763389131        3.55232574127730     
   3.19190774304140        2.18906929599196        1.80503303155144     
   6.93737633558504        2.33256672583991        1.67463092248318     
   2.83862374132721        6.56425536446210        1.53841282880885     
   6.94157252909677        6.55733075758534        1.54782614346947     
   2.87357728150004        2.43875023769679        5.94100851174573     
   6.78482819424961        2.34656981344535        5.67024011968006     
   2.72433156783830        6.51276542354810        5.49148512912809     
   6.88837274543675        6.70337109318296        5.57505179203580     
   2.57610124773848        1.91656323196446        7.78911132850181     
   2.60348759416608       0.454038744810649        2.58232061350777     
  0.663878575301062        2.98124011446527        2.17808341359805     
   6.93534040720743        2.63086551717297      -0.145596952512524     
   7.58898419367687       9.776723592891444E-003   1.62968258541322     
   5.07322886560188        1.67621864381993        1.71576471806494     
   2.55945281388896        6.64032314327529        7.61144884429412     
   3.77142431295559        4.00676288176803        1.34711774448306     
   1.12000893576764        6.13218456574591        1.85214554561078     
   7.15562776941985        6.31230334663956        7.55389661461554     
   6.43867358437879        4.79299438244623        1.64648818821343     
   4.68999160492221        7.18680903560745        1.12232995872001     
   2.86219113435863        3.12775733381384        3.72989548928217     
   3.21349325122522       6.300180304196609E-002   5.41590982008037     
   1.02206932785823        2.21140986202003        5.62632123136973     
   6.81524656529150        2.39326714296852        3.65994225640476     
   6.80488312739508       0.332522854669958        5.99791482693737     
   4.74351936652268        2.64027105874413        5.95237954090174     
   3.33696784882561        6.24936311331729        3.33753627437581     
   2.52653681880749        4.30623261634863        6.14677036673446     
  0.689437015303737        7.04846332207120        5.58337207608954     
   6.66372102351534        6.70747763235299        3.43261645134193     
   6.88298281768105        4.21571842751804        5.71427317992887     
   4.87713805962984        6.41564362755958        5.43175079678336     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.808667528727     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.850618617725490       -1.56731519165429      -0.311956506246473     
 -0.735982626594024       5.253792092476969E-002  0.552715244267331     
  0.856096329488380       0.702208904975534       0.752493017155908     
  -1.20089335019873      -0.618574019044344       0.799351577786381     
  0.377396215573151       0.917696086768792      -0.801157075423959     
  0.567835836582783        1.18719409231712      -0.135807829067042     
  0.169583728076732      -0.519516805725212       -1.64987114246195     
  0.808193840976591       0.767350345254193       0.196575025126810     
 -0.754718693291711        1.65248380057202       0.721650608513811     
 -0.717022262782750      -0.477560164830142        2.07740188376085     
   1.16807586849620       0.161570819858748       0.101362256006516     
  0.524346977719007       0.184787644768247       0.430786763406609     
 -0.306120263735945       0.369449497167537       -1.79066149952048     
  4.364012969757684E-003 -0.547065234115989       0.283375024830673     
  0.813761882793677      -4.147543294053709E-002  0.889974251859777     
 -0.153508663364833       -1.78621654335787      -0.987254797061783     
  0.676108379085169      -0.526186142403778       0.496677567450266     
  0.608080271344868        1.00289502696969       -1.99582472161824     
  0.179989449775039      -0.105154946399735      -0.897581806432388     
  0.511853048197350      -0.353612086673074       -1.20861978130504     
  0.202430298076134        1.79870493341587      -0.451770746767356     
  0.170013083470118      -0.178309219242749      -0.188643048393852     
 -0.551193497271083       0.701833155677306       -1.21642140225272     
  -1.24036991102778      -0.682313940662813       0.793064497585353     
  -1.76420141514068       -1.22127257718323       0.440746817166185     
 -0.340244497611691      -5.182891748045097E-002  -1.34884603661169     
 -5.770253387185199E-002  -1.56878284888451       2.297296549965711E-002
  0.587232920534495      -0.821152581888795       0.400568328316000     
  1.571691535370676E-003  -1.15342983631704       0.238959392941820     
 -0.830799688578002        1.64380696921629       0.810984364432608     
  -1.08353736340985      -0.130818300923209       0.207452186991262     
  0.100712685617574      -5.327425325179030E-002  0.627521434276778     
 -0.448299782679667        1.57250309251006      -0.136379965004736     
 -8.577654952898210E-002 -0.568280362527167       0.130414386361573     
 -0.334397102432937      -0.932217048217482        1.04127565711903     
 -0.473434656393440        1.42315540279909      -0.170105082900105     
  0.300599386641820      -0.540689802799443      -0.807608062149475     
  0.568993082839607      -0.160946663011970        1.39716398138330     
   1.25133301185401       0.956385131688803      -0.739799072302485     
   1.49024952639523      -0.482984418699432        1.43781327503748     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.95544866107643       -26.5157611776570       -11.8533765665208     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.36068485800210        19.8879736013557        3.37326884614291     
**************************************************
     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
--------------------------------------------------
  6.472329279502487E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09069808941260      -0.147153828694444      -0.150627952221565     
  3.694544094195824E-002   8.29807165396107      -0.152321620263773     
 -2.737531126161844E-002 -2.992152197839382E-002   7.87202057443999     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.871861509892393       0.428049486481531        7.71712869841083     
   4.88007618863760       0.261792260558550        7.41891262185907     
  0.611380944503710        4.51114841692436       2.459943935604460E-002
  0.821760396902571       0.629351431558295        3.77466228057893     
   4.97404442005217        4.52123487616448        7.55126888458884     
   4.77282062331121        8.08838718213495        3.45294371822158     
  0.760205601251665        4.37450828166131        4.18268483208821     
   4.80130959773744        4.28622959103524        3.56227518809491     
   3.20005075583790        2.19960636400346        1.81892476676439     
   6.94127176075435        2.34867578937815        1.68897193178007     
   2.84230158944709        6.55080299389004        1.50895647029748     
   6.92930841163932        6.54030239503728        1.60579028770921     
   2.84166241162679        2.43379515603418        5.94613347206617     
   6.77063646847642        2.33915080089502        5.68602908947458     
   2.70515561041513        6.51951180632536        5.53132827976711     
   6.87101279460973        6.72537292948100        5.56838978115355     
   2.58219817051492        1.89082793591650        7.73283628797014     
   2.56423427013684       0.514661167902133        2.58911558536463     
  0.737752148943215        2.99488293274799        2.17173200885991     
   6.91296967894756        2.63976661723278      -0.140486981527744     
   7.53410222035319       2.338571616257858E-002   1.74254179234915     
   5.11452101276466        1.68288888665736        1.65585762282966     
   2.55030279860798        6.58531629297339        7.59620994548169     
   3.77475372167500        3.93554229215386        1.37186824736128     
   1.09781618526072        6.17982201124593        1.82903867563474     
   7.15263373173364        6.30910818535169        7.53693971432920     
   6.44233768377160        4.85073728525374        1.67961147701214     
   4.74733418150420        7.24758688303716        1.08413108911439     
   2.87309185900960        3.05781756249730        3.74138470356056     
   3.16976863776267       4.635350963795865E-002   5.42876652831164     
  0.962634756565054        2.25828453168757        5.64573647523049     
   6.84017570681466        2.38244100683417        3.66024254607022     
   6.84541005165274       0.318888642004576        5.95747562485206     
   4.69036909998449        2.65519231449330        5.94059802186635     
   3.32351577675045        6.22769504307520        3.32270409034086     
   2.51505770190613        4.25921643812371        6.05718091261445     
  0.690959476795563        7.13606730145778        5.59912098034082     
   6.67567021846277        6.69593644787827        3.47674360811951     
   6.95017856998033        4.20217584274595        5.69804680966261     
   4.90190101829253        6.43257144692603        5.46336066642300     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.422319390011     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.33559912533539       -1.76327250593580      -0.152907507710767     
 -0.413899288257700       0.454523803241824      -7.366160071522533E-002
  0.680060566476180       0.831010182186629       0.750814149314943     
  -1.66309170082848      -0.489124150466500        1.25507906549230     
  0.611859483963827       0.900493160047691       -1.02371894626335     
  0.321643669665514        1.05904105071082      -0.151240023693362     
  0.123160549607746      -0.630334429645562       -1.72687683088975     
  0.680277941543541       0.618085570102212       0.509766275568583     
 -0.895475364703668        1.04503123052951       0.809910677157576     
 -0.167649515546412      -0.698546667396200        2.03847776833886     
  0.961150369894897       0.270781835637362       0.939375792551456     
   1.22821314226196        1.91380012699773      -0.391964046394460     
 -0.410731293163112       0.206158862603020       -2.48682989137098     
  0.263025183566875      -0.600730959947361      -6.711338682796243E-002
  0.651216961959779      -0.274409997024197       0.412590342093276     
  0.358953907557799       -2.03355076616671      -0.680228764084210     
  0.776164048568802      -0.368738479873218       0.974876488188062     
   1.49805400237576       0.354749386781407       -2.36752937814905     
 -0.524685028063099      -8.332759692954304E-002  -1.13354684832013     
  0.581536639852289      -0.257613612341517      -0.949943938764183     
  0.354739640045302        1.65433438990007       -1.01148118598510     
 -0.405594393695521      -0.174693658068531       0.163906325914720     
 -0.414691741756692       0.507821146489181       -1.39739562292167     
 -0.955260466000041       0.246442530656929       0.455621386028234     
  -1.24318737460595       -1.17120217508561       0.354815749749709     
 -0.376366139300019      -2.666536861835568E-002 -0.935265722348449     
 -0.649215894364444       -3.15736311940113       4.731775180286105E-003
 -0.255287381060797       -1.55110858300931        1.18949047754658     
  0.189246179721555      -0.951083607669964       0.281847759371962     
 -0.418060319575806        2.08609972791918       0.589064587473499     
 -0.691012762719677      -0.347192089566904       0.298494643117894     
 -0.103299083775244       0.100445845998374       0.562928403525349     
 -0.922298494639157        2.07619329998030       0.132949498407548     
  0.532078123394158      -0.451025975099248       0.168734689611835     
 -2.709899988107702E-002 -0.688342785255124       0.841781013496293     
 -0.405141992705162        1.85064693397020       0.373640397419832     
  0.255644713268341      -0.875485206784608      -0.816642149131724     
  0.241764697766986      -0.190600710426470        1.60400401522725     
  0.807314039400941        1.10987649333338      -0.553175712989590     
   1.16159950844118      -0.489579958417164        1.22816242437082     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.15061812181145       -7.96000381907174       -3.75378653458475     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.70828822097752        15.3052063589036       0.183351995099842     
**************************************************
     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
--------------------------------------------------
  6.472329279502487E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09155630356089      -0.146699468179100      -0.131616097442464     
  3.692187465557736E-002   8.30368067099788      -0.138399392445165     
 -2.731766716436381E-002 -2.985851633413831E-002   7.85544448822737     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.873118937179567       0.442823595221814        7.69780980054769     
   4.87936679799083       0.260673373609888        7.41863741110862     
  0.612684555366922        4.51119640889871       4.338421634114349E-003
  0.817403207941957       0.625531903786752        3.76991339856841     
   4.97114882406893        4.51793619923777        7.56128986695174     
   4.76903376688481        8.09295148602273        3.47037534410589     
  0.763803671396422        4.37420876095440        4.18043782403458     
   4.79404646274131        4.29371992529270        3.57400792485165     
   3.20402907926970        2.21803741337118        1.83789446522606     
   6.94428478241153        2.35917689868320        1.71068935500075     
   2.85211905139180        6.53978962731908        1.48439329537887     
   6.92442611798014        6.53234205063013        1.66401026700772     
   2.80944315077088        2.42959938756089        5.94213721828998     
   6.75685538213389        2.33148332881777        5.70287540501132     
   2.69005810448515        6.52769192469114        5.57506008260683     
   6.85460828491397        6.73875495840950        5.55869422175542     
   2.60259568126132        1.86091292031334        7.70096928784290     
   2.54740337340068       0.577979549745200        2.56041230645582     
  0.800194200316001        3.00805174080079        2.15002903319048     
   6.89877015939511        2.63989929431366      -0.153747195607114     
   7.48937024038558       6.417449454420078E-002   1.83856455768416     
   5.15493349886517        1.68802158589690        1.59915140429965     
   2.53626300421025        6.53921048172500        7.55917991325525     
   3.76458335797710        3.86922142975002        1.40036981673759     
   1.05313418545622        6.21191061554652        1.80981924385752     
   7.14181906603248        6.30726532037155        7.51858987022104     
   6.43820563329847        4.85733967237333        1.71447299221203     
   4.79804872163681        7.28719803801653        1.06655110709298     
   2.88908313110420        2.97354977624655        3.75439447920823     
   3.11877126743077       6.145440175432212E-002   5.44956291123438     
  0.893006507877472        2.29709268094091        5.67037232486016     
   6.86642338646490        2.37001249185617        3.66299256167094     
   6.87401050562886       0.341538490147124        5.91946484314020     
   4.64546665285139        2.66297699458322        5.93539025393013     
   3.30902618023424        6.19828616739223        3.32928477493539     
   2.49899714440251        4.24589129271437        5.97325646382486     
  0.697794555058648        7.21868172634904        5.60424132205748     
   6.68928808128970        6.67685788286254        3.53895167448480     
   7.03028501363724        4.20810097912055        5.67743269748882     
   4.93643325746853        6.43845499091026        5.50969533232656     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.198863462807     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.57181303358961       -1.71649661434836      -0.153383722754431     
 -0.185603709505290       0.992976243645655      -0.783739617276096     
  0.486896680735752       0.801360174563363       0.701807544664804     
  -1.64409790099093      -0.316001717230769        1.53520895675950     
  0.781863860272963       0.737347702735196       -1.10663812922066     
  6.220125318563265E-002   1.00432555833338      -7.951973729885502E-002
  8.740636662290883E-002 -0.676529002556577       -1.84375694305049     
  0.551138183291426       0.395791995857464       0.773262145566297     
  -1.19255454307379       2.127156903770540E-002  0.815739403162428     
  0.224243346582033      -0.750650359830878        1.51972914485344     
  0.218735007676639       0.247040090573282        1.51625921957349     
   1.65690044297487        2.70185323830601      -0.902209733422677     
 -0.431765960368507      -1.137367911526130E-002  -2.86544515885628     
  0.566753973625152      -0.339437780248743      -0.399815754221309     
  0.529267729211160      -0.355495547315344      -0.246614170881160     
  0.968404642066646       -1.88158378382782      -0.172714219990510     
  0.765995101346469      -0.201325919050295        1.19713173821915     
   1.73723908391386      -0.535494517645138       -2.27464626963232     
 -0.967769498455062      -5.383074423658899E-002  -1.19132044620483     
  0.630718895172981      -0.133282941508429      -0.353736013205759     
  0.252345439781662        1.03029762158130       -1.32116570345308     
 -0.922336022921451      -0.149682624930355       0.536313441663246     
 -0.188568115005225       0.360811621330004      -0.700909986567850     
 -0.433304668292860        1.73841520497889      -3.711734235435755E-002
 -0.288788932156282      -0.939911732896026       0.198332504149298     
 -0.412628346526785       2.517204054617528E-002 -0.527053312479475     
 -0.893918814380786       -3.48484333035511      -6.098617424937641E-002
 -0.872100421326725       -2.24808480621719        1.92642542074511     
  0.334334058036515      -0.654054128583566       0.325908425237430     
  4.539826245945253E-002   2.07106011079131       0.299163388086810     
 -9.033745911667257E-002 -0.517367580134297       0.361252233165561     
 -0.290753906854266       0.228583588453943       0.551705383670480     
  -1.32676119865886        1.89216602200977       0.271365013247763     
   1.01747997499301      -0.251743307584891       0.192199174619274     
  0.149387415073596      -0.321226708788956       0.471104183865706     
 -0.316525240381729        2.03426070927617       0.724854731817544     
  0.108769111396807       -1.14999192672953      -0.793933143832643     
 -3.165006516985485E-002 -0.173197551743609        1.32524323319884     
  0.272602190390218       0.972090060646558      -0.365465436250201     
  0.609964217280480      -0.395824971750824       0.954885153909802     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.4726443785127        1.61117663366856      -0.536624048619209     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.94558646403147        11.3747972244405      -0.688924979083063     
**************************************************
     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
--------------------------------------------------
  6.472329279502487E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09016369986695      -0.146159170012386      -0.112975507090056     
  3.689533801039085E-002   8.30903045047011      -0.123947636058785     
 -2.726821086852835E-002 -2.980446004857718E-002   7.84122287903270     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.872187920139780       0.454374160788356        7.68185633656297     
   4.87707794431266       0.259822445974359        7.41689481422270     
  0.615789910640285        4.51250231304173      -1.440934972770411E-002
  0.811425930769228       0.619594848772398        3.76932525652528     
   4.96852161498953        4.51679106677278        7.57079307092976     
   4.76242972242771        8.09907593794919        3.48888903415911     
  0.769215121274288        4.37288311134416        4.17680901117272     
   4.78573230665321        4.29985230594810        3.58840745667650     
   3.20130121967649        2.23996807474207        1.86450594861543     
   6.94323585103519        2.36565630972257        1.73895406186007     
   2.86414049597346        6.53027679801583        1.46467692934127     
   6.92326984154423        6.53834660519194        1.72026140463021     
   2.77357393311476        2.42343041013599        5.92606013186138     
   6.74295682945953        2.32338672560130        5.72201579106051     
   2.67547183427080        6.53507269663814        5.62144730600733     
   6.84013119938255        6.74184067868187        5.54725908905211     
   2.63359857792898        1.82323087722758        7.69206942537226     
   2.55212385720757       0.629716215443207        2.50006273257984     
  0.844963726985355        3.01707420950909        2.10958020799503     
   6.86368965267629        2.61129096329540        7.66886608013300     
   7.45080213725567       0.123444484839137        1.91038539085911     
   5.18531865107864        1.68933148200961        1.55302008278472     
   2.51832342090820        6.49932543927043        7.51391727853211     
   3.74565994285737        3.82965864882186        1.42532404704968     
   1.00253843350146        6.23309273606073        1.78598283397054     
   7.12698201698565        6.30168875507386        7.50401835962758     
   6.42424755734879        4.81424425952630        1.74940030478251     
   4.82880522141560        7.29245085743561        1.07963168035517     
   2.90693587878514        2.87835859900517        3.77877120705736     
   3.06785691343815       0.101931247391196        5.47457937110128     
  0.821279278617363        2.32847138433263        5.70419596540702     
   6.89016433487636        2.36296507315370        3.67330565814297     
   6.88712874690256       0.394926851120093        5.88859973165711     
   4.61637525119035        2.66893112444183        5.93265901576987     
   3.29587451090646        6.16780200452507        3.34935316410862     
   2.47516253747967        4.27233063877979        5.90048421638217     
  0.706403895584094        7.28520968756110        5.59399950025440     
   6.69987879979895        6.65034599635991        3.61472693387712     
   7.11218843148473        4.22668526083458        5.65598969925457     
   4.97419345567076        6.44140457661824        5.56543170245523     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.197564010632     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.55394495070765       -1.50333455411401      -0.181324995184267     
 -0.135755120537106        1.33863454887306       -1.13904611353225     
  0.326646643336265       0.696589184371085       0.644083859038652     
  -1.15005236123041      -0.103009694081010        1.51766383334507     
  0.898773252442263       0.533882355384272       -1.08396003194155     
 -0.185161988270163       0.997515884835180      -2.634980499043400E-002
  6.187405401925591E-002 -0.616373665690580       -2.02029189060864     
  0.463086602174519       0.179096782945311       0.939327471922945     
  -1.52304598512102       -1.04664122168915       0.575313438289954     
  0.475964010182066      -0.637722326486185       0.852974237546572     
 -0.396231047773399       0.217129728872272        1.84046472802785     
   1.56257989605935        1.93307552472266       -1.17449661761178     
 -0.183318554785055      -9.228670647068736E-002  -2.68827744179277     
  0.830935017836648       0.260024788660736      -0.756528818674137     
  0.520041713426475      -0.322638985860002       -1.18034377706810     
   1.65257612901620       -1.45712002797875       0.648432015917897     
  0.682641530832221      -1.662528426977273E-002   1.10850329568677     
   1.23907760813827       -1.64568420999755       -1.64917619631277     
  -1.16018491956612      -6.560717355432480E-002  -1.06581375295206     
  0.611923884637443      -4.255630470615707E-002  0.318692397299575     
  6.930139787227366E-002  0.207490830810657       -1.42738951574967     
  -1.30441467396504      -7.725343200828858E-002  0.874314597633513     
  2.447093553934828E-002  0.335509197303586       0.424812861057536     
  0.121961095973203        3.31106950955015      -0.451320521463975     
  0.431105841395986      -0.675558632928063       0.144461650000304     
 -0.438679330715707       0.151053999586250      -0.191598853745039     
 -0.622896772434938       -2.25297786475802      -0.107348222517905     
  -1.13807013754461       -2.53399294007915        2.21556057972015     
  0.376396367093896      -0.308113820613983       0.300394872673872     
  0.428016802613603        1.62188267085651       4.133627034813079E-002
  0.604144935106649      -0.659933139818633       0.330745848621370     
 -0.426455823757124       0.281504794823084       0.546331792137779     
  -1.61086024849762        1.02643700588863       0.330091250232640     
   1.23733509899148      -6.634111924080639E-002  0.197827009974024     
  0.185676627838739       7.719154096044692E-002  0.199541706495347     
 -0.195616034170057        1.85156909398099       0.865635848451227     
 -0.130599481881405       -1.27848001246361      -0.720413941136267     
 -0.224858485191107      -8.693637198564587E-002  0.433940810668299     
 -0.315387685773251       0.723701319562975      -0.155955039476278     
 -0.109445837614031      -0.276284919112028       0.684276920099513     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.4461839729906      -0.154017577344624        1.27111841424533     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.49687791540940        9.06266428372005       2.852963923687218E-002
**************************************************
     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
--------------------------------------------------
  6.472329279502487E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08879360055910      -0.142945525221327      -9.423758982403879E-002
  3.687291571072702E-002   8.31407482498633      -0.111071987750548     
 -2.721512329425315E-002 -2.974643473498908E-002   7.82595706258289     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.868745362850307       0.464642438284456        7.66536909316525     
   4.87419580007713       0.262897175824245        7.41095224992358     
  0.620024142599015        4.51675457872552      -3.204973589918866E-002
  0.803318703090373       0.614907459080886        3.77026500638320     
   4.96761941036763        4.51843191208896        7.57686060370925     
   4.75540199762415        8.10654451814583        3.50561278534779     
  0.773095474167981        4.37180084049347        4.16760037188213     
   4.77832706503866        4.30701962131851        3.60240791991758     
   3.19114314964671        2.26075709445028        1.89257316095000     
   6.94487867677885        2.36972059080651        1.77115383989841     
   2.87489132299517        6.52784850500586        1.45089073759259     
   6.92630868417203        6.55517139540069        1.77233143603088     
   2.73461390261404        2.41675358278804        5.89746264297130     
   6.73141915399235        2.31892690136973        5.73841621946029     
   2.65940547458454        6.54193311219346        5.66309200125109     
   6.83165463486225        6.74034734804343        5.53423609726736     
   2.67442278110654        1.77903982367291        7.70200017443400     
   2.57313042216878       0.654121804779920        2.41371835427887     
  0.865611666383941        3.02222869485795        2.05041321154113     
   6.86644162029620        2.61506942510098        7.63627216493619     
   7.41266188780229       0.187801066013584        1.95743969246237     
   5.19833155151024        1.69410412480917        1.52122932453719     
   2.50208513529997        6.46417287340836        7.47080155307336     
   3.72757233262264        3.83808735488746        1.43487034936906     
  0.960403871969457        6.24140862500717        1.75459266974310     
   7.11269080369776        6.30587781106349        7.49340215218484     
   6.40568145461752        4.74155670509332        1.77835023638647     
   4.83777454520604        7.26084234785961        1.12906789125549     
   2.92781262759085        2.78184032798764        3.80709848676878     
   3.01706643268781       0.163713214108029        5.49793454544219     
  0.755144575149451        2.35150524917527        5.73815810428557     
   6.90507257160981        2.36562194889673        3.69170814936258     
   6.88243045986924       0.464010587371538        5.86070293387595     
   4.59685498446715        2.67545067414549        5.93343255754126     
   3.28565824972870        6.14270448813211        3.37640849423774     
   2.44545767108004        4.34000005372407        5.83096180463026     
  0.716448716861629        7.33264929307919        5.56583080385471     
   6.70875716730773        6.62055689259462        3.69166963532411     
   7.18640585437978        4.25984589038632        5.62917130265261     
   5.00959272759462        6.44185160745218        5.62725843913652     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.259742202135     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.31302836589819       -1.21112061841997      -0.173027831615715     
 -0.247679353129201        1.26835124379648      -0.833514553448136     
  0.220489657215370       0.618102675364716       0.600483365220891     
 -0.484575491050444       7.682962383070049E-002   1.27848283846412     
  0.987080779945769       0.403151659098196       -1.00290409148185     
 -0.420464776065626        1.01224918013868      -5.578480908121736E-002
  6.508199021133522E-002 -0.417491583306684       -2.25801244091785     
  0.388586807840751       5.645873506027654E-004  0.950763724853305     
  -1.51526447588920       -1.15370806147162      -1.024659294210818E-002
  0.468218915647589      -0.449217638374943       0.220618900504677     
 -0.641731107540449       0.147568586958504        2.10600936355286     
   1.24987471594425       0.722012071077063       -1.41095954618154     
  0.291130436069790      -0.127385664611217       -1.92022028046196     
  0.978577523116415        1.17290531739701       -1.08743565079194     
  0.626675008121842      -0.234472645038801       -2.30050739054818     
   2.29445929151750       -1.09053858007080        1.84978274022784     
  0.496713203207443       0.141998212583586       0.804748982778135     
  0.365950295781796       -2.64955001644210      -0.763498966917537     
  -1.15755568440679      -0.165131662523538      -0.798310803616643     
  0.509746261453586      -1.917524353869295E-002  0.825014894000010     
 -5.695970317154457E-003 -0.444557813914791       -1.35048599372607     
  -1.39679597596665       2.223524248450199E-002   1.10764585336116     
  0.118497542661804       0.421141735005758        1.48389951332509     
  0.207983565585663        3.74273350344819      -0.416327374977490     
  0.746107976843967      -0.411617646120848       0.233471618623311     
 -0.404677867402965       0.294084610929920       5.679623544193014E-003
 -0.159150061264582      -0.804734127312849      -7.205348380635856E-002
  -1.10684945139616       -2.18410222484729        1.82801025079520     
  0.296817751044038       5.596797618207651E-004  5.259173204165811E-002
  0.698939746583179       0.779456982593988      -0.154658073196469     
   1.13370858275628      -0.729211015467113       0.235945927356163     
 -0.472573777220518       0.248158897861658       0.555584515898024     
  -1.72408845512713      -0.219136785205066       0.337879791879391     
   1.43775051864338       3.859438375420442E-002  0.150535475688930     
  9.871987972784176E-002  0.478107663386499       0.118594752477957     
 -9.079477567304819E-002   1.53938890597488       0.839455326100508     
 -0.390969865503501       -1.24522626701055      -0.588995504219254     
 -0.377957671249013       2.147330592048875E-002 -0.924708514768728     
 -0.872006248126580       0.504422555775395       0.114921936801482     
 -0.889224371740694      -0.125273966325831       0.434040462205322     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.2824730339112       -8.50966411161500        6.24857272422370     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.08661659635270        9.75941533415524        1.49421003030841     
**************************************************
     Configuration num.    751
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.500942542282637E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08780269983564      -0.139423135887062      -7.684611545410970E-002
  3.686173972924284E-002   8.32056863657073      -9.960786015248585E-002
 -2.716468927212081E-002 -2.969130978363358E-002   7.81145429926859     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.863099413932024       0.472491640882870        7.64922458136665     
   4.87086019831420       0.268150212352284        7.40492999479126     
  0.623399149937796        4.52425327511298      -4.985320805905961E-002
  0.793049816571867       0.609832523326923        3.77183396571322     
   4.96974736376957        4.52126767515121        7.57951535295025     
   4.74711266374589        8.11818176273357        3.52067743069224     
  0.776152560143445        4.37084411902314        4.15240266664268     
   4.77291614232615        4.31472748638037        3.61694061779435     
   3.17403994301952        2.27744236369809        1.92260705317271     
   6.95033966470276        2.37062280854235        1.80362837787798     
   2.88335665283152        6.53034748504254        1.44369815203087     
   6.93515907833029        6.57421342798466        1.81756305137260     
   2.69930340923810        2.41028554666901        5.85728397214261     
   6.72364538154443        2.32224186531914        5.74716474666200     
   2.64767027792156        6.55016943919908        5.69146713618494     
   6.83314481818454        6.73382064265173        5.52529991651916     
   2.72309048463316        1.73038172524638        7.72409266272933     
   2.59753291339922       0.633660229277814        2.31447170159098     
  0.860609179016548        3.02216296160944        1.97625383915901     
   6.87123820684239        2.61396144781157        7.61347856073451     
   7.37600984329584       0.243199760435985        1.98447152786840     
   5.19342692860398        1.70432258108340        1.50079046591479     
   2.48858769567753        6.43763367341450        7.44161836393650     
   3.71816227069785        3.90415934181053        1.43821864462352     
  0.935523501336800        6.24521840421789        1.72268747865712     
   7.09741732052856        6.31337480064373        7.49076656939808     
   6.38407723312603        4.65729153904362        1.80371626702194     
   4.82326477042264        7.19576535903047        1.20942638061434     
   2.95478396963824        2.68675376922802        3.83717028820784     
   2.97353063664704       0.231565474623951        5.51428874122558     
  0.704368163700813        2.36436038264503        5.76890246654073     
   6.91597930888875        2.37376027630127        3.72096877856367     
   6.85522001773439       0.532746914168584        5.83847332453172     
   4.59844203470840        2.68661402320038        5.93296980649053     
   3.27619437078113        6.12620525542570        3.41094897256222     
   2.41750043951857        4.43548769905745        5.76778342301628     
  0.723071361521019        7.35974532972419        5.52670085779334     
   6.71463840062394        6.59235740284106        3.75122490639811     
   7.24414309612893        4.30299101967109        5.60326007287822     
   5.02960282161313        6.44722100468185        5.68935707645062     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.376990677061     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.973300715707665      -0.920927551902959      -9.614372727134905E-002
 -0.402296252875059       0.983497843307143      -0.185753898412996     
  0.131762337595315       0.585427677642170       0.597704605706566     
  3.173432861355256E-002  0.163091095487641       0.973417661495208     
   1.07397348429578       0.344416953608185      -0.871141575195369     
 -0.580893982575156       0.968496906374624      -0.151746289225936     
  2.736794905340680E-002 -0.150279344351935       -2.54975262556424     
  0.393255778978624      -4.419817248618992E-002  0.813513694769770     
  -1.13790733773934      -0.415757121458997      -0.933624994763330     
  0.179794919017575      -0.249733858423321      -0.307222916511353     
 -0.690886397387582       8.290184622595571E-003   2.41108936793497     
  0.920367929073016      -0.138817423149184       -1.66274868870290     
  0.929701674593097      -0.179346429237133      -0.788411327594926     
  0.962145589585573        2.18797769498179       -1.21350226009061     
  0.749988895771320      -8.635686209549392E-002  -3.32086137677125     
   2.54047497285156      -0.866265594124820        3.12493771531963     
  0.223325518503118       0.426988280414549       0.266485707790129     
 -0.271517578643961       -2.79695388901747      -1.245449025895928E-002
  -1.04476315807317      -0.302892348814302      -0.417333284640791     
  0.416734007592082      -1.203492223968338E-003   1.05214391712668     
  5.216381019175344E-002 -0.716324224729289       -1.19921590189858     
  -1.15157982714585       0.108446755578934        1.28150978948839     
  0.100053096731570       0.521724707092863        2.28351182047674     
 -0.409961980378054        2.50990333276423       0.173109469012054     
  0.868812137769863      -0.205548219970956       0.393934519194687     
 -0.304227648439147       0.422797362977812       0.100652349637241     
  0.286381640694794      -2.893238387979721E-002  8.965175369799983E-003
 -0.873139393820132       -1.44310938333688        1.04751521372685     
  4.368459219364863E-002  0.246654534952585      -0.284237142700166     
  0.811783200785095      -0.205580271919762      -0.275311591344257     
   1.48092720713741      -0.708023904274136       0.100716919524847     
 -0.434594578893919       0.170539903053390       0.440549312364547     
  -1.63460604967484       -1.59845464631986       0.316122117283062     
   1.42097684459049       6.096166774972619E-002  5.990967648551650E-002
 -4.440364536493139E-002  0.814529347535906       8.926582495821862E-002
  3.457141650234041E-002   1.11500900039599       0.792067913472475     
 -0.579343806759433       -1.09706134405623      -0.406364546341684     
 -0.529959095574911       9.487201062937757E-002  -2.25385323198369     
  -1.25802188235070       0.364951527500405       0.401193006073920     
  -1.35018206992280       3.709833034740688E-002  0.206253904637191     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.2241720477545       -22.5269362922178        13.2028917422823     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.807656756054088        13.7349938709265        2.80040817451410     
**************************************************
     Configuration num.    752
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.500942542282637E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16410143044401      -0.437733289049867      -1.244585474171068E-002
  3.413432464653703E-002   8.02690819745345       0.316071221299759     
 -2.800881200809845E-002 -3.061394539333990E-002   8.05418949527963     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.309688040555117       0.522472208064423        7.72131951894320     
   4.16438487810187       0.197424203264928        7.90486515471161     
  0.302150761501561        4.42557223441021        8.08171747480348     
  0.261889274904425       0.566532580070774        3.66920796541070     
   4.49723514357864        4.14047321374294        7.59939201258935     
   4.37254955265137        7.61835705338907        4.04701194561765     
  0.446091232053785        4.27384632908550        4.15038765700792     
   4.76604053591504        3.93185041501273        3.76203647965438     
   2.54645308579088        2.37418291001387        1.81358280248782     
   6.53623263898064        2.12882671597886        1.75631243292041     
   2.47736073339271        6.12156584871975        1.91939937904792     
   6.49371956462588        6.15161737871334        1.66926849001577     
   2.34026836339046        2.09279761466339        5.60892275362675     
   6.52727365389616        1.89589326195975        5.78364538685238     
   2.38870419103813        6.32842408275504        6.05365445114224     
   6.67561130980821        6.34674072359169        5.89332325889945     
   2.59692283674618        2.41725814319291        7.84245390812862     
   2.67452550910619      -8.401977505792770E-003   1.41767257425302     
  0.364525517128809        2.60781627648018        1.81696348539667     
   6.74725029179062        1.96104393550473        7.61545868540274     
   6.54318452494808      -7.648201905808982E-002   1.87653632576289     
   4.45248064522731        2.50006521743199        1.82070365619923     
   2.57846886277573        5.68952075581067        8.01095978595213     
   2.38581941874995        4.34444958784260        2.59504080227901     
  0.473060649311897        6.42171309874306        1.45559832649532     
   6.21828485969199        6.83207302652645        7.56315167950376     
   6.43286795672540        4.27978736483273        1.38287753250989     
   4.62094631121183        5.95907781322890        1.95892032648231     
   2.31732705782383        2.01832162278529        3.64750550501582     
   2.99647756923329       0.196759867519043        5.98150875234040     
  0.353542529209206        2.24507198793229        5.65046461237026     
   6.65620104680605        2.40751665492995        3.94091630909127     
   6.31832368290510       7.478460870656231E-002   5.06109217322547     
   4.41871774195721        2.36607535171495        5.92521292927908     
   2.16922656019089        6.63841077905661        4.08693180633574     
   2.60786708632097        4.47789890384119        5.68477063681016     
  0.280405655349310        6.74435560997193        6.60574737884858     
   7.46402291849380        5.69448785213064        4.30192317865588     
   6.63515338155022        4.30863959591534        6.34027508158311     
   4.70989334418999        5.96023451602071        5.48406614062436     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.393810389491     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.396205349919103      -0.676011680523266       0.979173553364197     
   1.80575619001001       0.542762688102181      -0.725980521263705     
 -3.790753913517293E-002  0.672999036025123      -0.529762423285412     
 -9.208577435868549E-002  -1.23904404164207      -0.901726596085189     
 -0.112517032134038       4.879280785897297E-002 -0.290655869244983     
 -0.412939564942200        1.51619494392704      -0.588639048824222     
   1.69290575766492       0.761803131491982      -0.640712977176323     
  -1.17584253263769       0.566944113052197       0.605161414417135     
  -1.11231604479544       0.666539624057869       -1.02185554108890     
 -0.393100718118556       6.193808504729467E-002 -0.304717791551266     
 -0.488188527992337      -0.107757579520133       0.861394003302978     
   1.15478232785146      -0.882719326338759      -0.174103064685036     
   2.11739701651794        1.41655173398718        1.51742468134142     
  -1.23196762469227        1.89466779849383       4.047228326368653E-002
  3.132652429397297E-002  -1.00446075621135      -0.249591657180073     
 -0.528456435587162       -3.78677952842015       0.669247265925284     
  -1.07468098745943      -0.344459185606355       0.578815143583900     
 -0.767667986224142       0.478490461087359       0.411988547182067     
  0.487354224479762      -0.823934912173382      -0.188559518313971     
 -0.218607979262926       -1.12516777347327        1.45840582341422     
  0.203676746059487        1.19287073367086       0.444134104216289     
  0.870226248593100      -0.838323501353530      -0.131957983891516     
  0.555370878906936       0.587330644445233      -0.650529717862623     
  0.152647921377944       0.588191037108431      -0.965639477254084     
  -1.22930951113409       0.364049387907886       0.135428999718599     
 -0.787554711969061       0.429644595839753        2.57117365443579     
  0.661860326589448      -0.762180556857989       3.536121399066132E-002
 -0.551640635521368       0.617492372251027        1.12470892706324     
  7.552344244566593E-002  -1.01206329023316        1.22221795869328     
  -1.35647878615751       -1.23982313303929      -0.328893178489249     
  0.817296296654683      -0.955653574948309       0.255542711892109     
 -0.683425897229873       0.256053248690404       -1.26801193670053     
  0.824534550183131       2.744828931377931E-002 -0.724520734666314     
   1.20118936402645       0.126629570108401       -1.00971471355627     
  4.340152892361456E-002  0.777881187010286       0.257240276163319     
  -1.20107084980113      -0.823814912123135      -0.201281361492515     
   1.01919996712660       0.831315190682501      -0.472697797685370     
  -1.32038626905476        1.50419740919468       -1.35008187847672     
  0.444027018885047      -0.108379321711046       4.462777696086504E-002
   1.00845664597741      -0.199927131449132      -0.510927562366304     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -56.8078820790519       -29.1117699218122       -17.1797062979117     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.6267636043134       -9.90532846202213       -6.96451372818665     
**************************************************
     Configuration num.    753
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.500942542282637E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15774720272247      -0.426397472238625      -1.118939577814326E-002
  3.410040559929191E-002   8.03026165934928       0.330124532600021     
 -2.798070909660975E-002 -3.058322859615233E-002   8.04610824661675     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.303222969562505       0.517900195909263        7.70926341134006     
   4.15832121429372       0.205249626105166        7.87659120675222     
  0.289513165187389        4.43926436408894        8.07838072649569     
  0.261893712140695       0.570627300614889        3.65862926164975     
   4.46783171435898        4.15828127296802        7.58145331973552     
   4.38160626940687        7.62266601564046        4.06992649943063     
  0.439550810016127        4.27781147291110        4.13609214742104     
   4.76718938359471        3.93589093531752        3.76494466822395     
   2.53299944667202        2.37733148972723        1.80526355649295     
   6.52548418370686        2.14263967343232        1.78412150013725     
   2.47751547879167        6.13681499225366        1.92158541423071     
   6.47340694890708        6.18051897984749        1.66467069207699     
   2.34475229688314        2.06836353383331        5.63090993394403     
   6.51200989363706        1.87930014421851        5.77149474429920     
   2.35389993736844        6.34724264340573        6.05353774447321     
   6.68252660755735        6.35436434871072        5.93410239131598     
   2.57464929858500        2.45159555077685        7.77010717358244     
   2.65394871450715      -3.467217381593402E-003   1.41880950219227     
  0.340950919606285        2.59429671634071        1.82015518624510     
   6.70454906211764        1.96201067952591        7.66222172534495     
   6.53303040593227      -4.463643166024883E-002   1.85464535030748     
   4.46700121800917        2.55775057209669        1.87218751184311     
   2.56688534203535        5.71839210832671        8.06067020227963     
   2.32447301626889        4.35414487242391        2.52925506953647     
  0.521328261127022        6.43365723472145        1.37985482987742     
   6.22232216844202        6.88153198617744        7.55934747654906     
   6.43201505205364        4.27393148448233        1.38448142669450     
   4.64378709810971        5.95420579042621        1.98995899283590     
   2.33470763137351        2.00740313062730        3.59952555298368     
   2.97133496420899       0.168753723629521        5.96032828576044     
  0.294395100972948        2.27341680387299        5.64598266352163     
   6.59962470403273        2.47042788724726        3.92343997734842     
   6.30760100281107       6.335139259780262E-002   5.04542107491358     
   4.40270839675533        2.37014682834149        5.96997849013560     
   2.15316097324042        6.63795509383150        4.11138934274554     
   2.57625935235723        4.41157921402122        5.74396216216170     
  0.346065858765369        6.76367320412590        6.60998017440702     
   7.52220291725662        5.71665508564498        4.35281102679626     
   6.68333924006008        4.34727415378092        6.31459791731712     
   4.68329092853526        5.96972508245783        5.51097654299199     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.067910424332     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.346670081423368      -0.370757223551756        1.11909399776955     
   1.65884422805918       0.658062018905349      -0.560650181415303     
  0.118671155209372       0.366488507716626      -0.689102776715498     
  9.088638781534729E-003  -1.25380627867026      -0.798304112014836     
 -1.165293367176335E-002 -8.536475729621856E-002 -0.245977016197063     
 -0.550846811959493        1.48385963531062      -0.686780026321090     
   1.73183099782223       0.506608965542584      -0.403327987518238     
  -1.37272740154016       0.719863110135484       0.656081443721491     
 -0.860899427851622       0.711509168505158       -1.33511682557363     
 -0.388246806671896       0.204508417299358      -0.630682486912845     
 -0.661959157530823      -0.130357052714556       0.827549277207855     
   1.45710181391104       -1.19924832885756      -0.250956618180336     
   1.61020454673624        1.75295437510241        1.07933704371877     
  -1.41699318391677        2.13091530229108       0.822798722874828     
  0.184020656652256       -1.72034725407825      -0.176072834665461     
 -5.053872417839604E-003  -4.08682204631255      -0.255559975242497     
  -1.04142305153972      -0.647669451252996        1.33123055880313     
 -0.415831489258188       0.747458855811625       0.254612737512852     
  0.333135682411887      -0.876295581163294      -7.344271821598636E-002
 -0.233755237825860       -1.01736824079667       0.801751290940959     
  0.173993556880926       0.926783554024335       0.550120563226049     
  0.600710410171766       -1.11374590774916      -0.529704079944675     
  0.933572437679562       0.483428088281733       -1.13678973626981     
  0.252894943943042       0.485154738650708      -0.742824426779946     
  -1.75724237960310       0.538872333192086       0.630866365341111     
 -0.813732946067962       0.395228321057090        3.07878318475863     
  0.767895655056396      -0.168850751777330       0.122968993741051     
 -0.946065074939777       0.710632523157522        1.16900429157834     
 -3.012151768302128E-002  -1.03819875211786        1.93764279507588     
  -1.12637919076791      -0.885783344926291      -0.266012884543849     
   1.17850139658208       -1.16833798250883       0.107166406305198     
 -0.423668713883854      -9.225390118054468E-002  -1.16905235545158     
  0.811037103108302       0.139034897253981      -0.923097372767892     
   1.67429053658098      -0.171383234302229       -1.17460620626726     
  0.190361164484971       0.653349948768854      -5.272384347537050E-002
  -1.18665611500780       6.415134802102683E-002 -0.393138813637685     
  0.232580065966173       0.867288006763281      -0.437768296412532     
  -1.52783006931186        1.81839504478208       -1.57792251817126     
  8.716883941468445E-002 -1.838257117609738E-002  0.393794566048933     
   1.11762226440598      -0.306356718132019      -0.347144595247591     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -50.7790847816578       -22.9011181679258       -11.2934920752544     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.8146712805480       -8.45851559981953       -7.19644287119599     
**************************************************
     Configuration num.    754
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.500942542282637E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14904419802744      -0.414548690774572      -1.094595579161647E-002
  3.405426515838769E-002   8.03248784926188       0.346279649443272     
 -2.795859086972147E-002 -3.055905312631236E-002   8.03974794863045     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.294151683219097       0.513535936805430        7.70058266422741     
   4.15312199538848       0.213687873061371        7.84803221101257     
  0.277167226037584        4.45162228209808        8.07838660019813     
  0.261974049530288       0.572936256236436        3.64905861523216     
   4.43600797828941        4.17448395014258        7.56299461409464     
   4.39049717407048        7.62909367111159        4.09413321098731     
  0.435577692441083        4.28262037245139        4.12110638652183     
   4.76260611611864        3.94089383858353        3.77145316596744     
   2.51664229072014        2.38146034813443        1.79223983938745     
   6.51146776000619        2.15541625225217        1.80841701090927     
   2.47050958606383        6.15166267680161        1.92990102920938     
   6.45718806657782        6.20505439060568        1.66027454608392     
   2.35553474421901        2.05187007113399        5.66136324878255     
   6.49008597001808        1.86997405449840        5.76523082511117     
   2.31831249364577        6.35707752938225        6.05733411718085     
   6.68788229256727        6.34575598860883        5.97942926033074     
   2.53215621657683        2.47477996561207        7.72533401793312     
   2.62485955998554       1.690842805713839E-002   1.42101664913384     
  0.321070139316050        2.56878353931640        1.81828115028357     
   6.65639417775564        1.94779008498148        7.71054167150662     
   6.52875607399947       2.118205668772668E-003   1.83966810991989     
   4.48636566986553        2.60284272069874        1.91959178509820     
   2.56936664704214        5.75626397034441        8.09694448733261     
   2.27422867210268        4.36750330972918        2.45107109731216     
  0.538515085143677        6.45126639670204        1.31573810455688     
   6.21264787067638        6.94132553834764        7.60222203522726     
   6.43848011202165        4.26216271246500        1.38851129664663     
   4.64379057261991        5.95956700263124        2.03782709607009     
   2.34653254547529        1.97990050968814        3.57630779878222     
   2.93494705215446       0.122291974961175        5.93068439424785     
  0.251322952008633        2.29048173140563        5.64489567023616     
   6.53592795002376        2.53489619754743        3.89704639071201     
   6.30462020308512       5.733370668055996E-002   5.01890253458565     
   4.41212869893758        2.37074601574355        6.00145286306319     
   2.13660715375600        6.64057482225538        4.13371153402890     
   2.52708295001683        4.34623908262790        5.79818662155670     
  0.426359657846152        6.79068525977646        6.60515314152478     
   7.55019411776217        5.76282428667368        4.37872420005443     
   6.73034127295194        4.39225365214323        6.30136430599704     
   4.66904498536109        5.97062040097742        5.53251266499779     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.142338541074     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.285659512034589      -2.898643620507474E-002   1.30582561561739     
   1.41648078044133       0.656885710347683      -0.341487057255545     
  0.368772681724645       5.376325278231401E-002 -0.730685336054670     
  0.119453492573941       -1.30121323122497      -0.719415498702018     
  5.813718954402964E-003 -0.154016245151605      -7.706221771545327E-002
 -0.696710275286502        1.46076663735388      -0.843490564172030     
   1.63125564371561       0.433832996534699      -0.201190623184617     
  -1.63385473034171        1.01288301528743       0.624690398290534     
 -0.616706659454018       0.579052117639964       -1.23779244991648     
 -0.383439186618269       0.279519253185668      -0.938305508524294     
 -0.675986969108940       0.122945513437912       0.783120780335385     
   1.50126051040553       -1.15652999454904      -0.172694811045183     
   1.17926948049622        1.86955274647665       0.608310252217357     
  -1.50212310518979        2.09207172180597        1.22187465719095     
  0.491560093059062       -2.22925341825202      -0.214209067056689     
  0.286166666584504       -3.56017692881176      -0.760903105616240     
 -0.846776767514274      -0.851629414076314        1.78016927901924     
 -0.130042644495028       0.818544502934180       8.434291067021625E-002
  0.222603528352927      -0.787669451131926       7.823774633694174E-002
 -0.213673457675418      -0.762260326609374       0.297043683111620     
  8.042291191383440E-002  0.451187711331840       0.620985048781780     
  0.235503965490082       -1.35802951956782      -0.953199076147721     
   1.21599952043553       0.330239196060425       -1.56308287045398     
  0.168655037379302       0.203472320019285      -0.392815667031373     
  -2.06721703976317       0.606085103702323        1.02621208274877     
 -0.528443032975914       1.129449631909088E-003   2.45086906845278     
  0.742399879873937       0.368531000241598       0.158517647279592     
 -0.945336316405165       0.731666055794421        1.14478742461922     
 -6.916144272940343E-002 -0.822209055749493        2.15192488123525     
 -0.724538400331036      -0.151195501334583      -6.877862916687207E-002
   1.31339924623640       -1.19393931279254      -3.430838448277124E-002
  0.138007190636604      -0.410864889100583      -0.836534253797757     
  0.784863032484161      -1.549812096828386E-003 -0.788205586061537     
   1.74627735832061      -0.422893374261675       -1.19558008458619     
  0.288409426833020       0.427668973243832      -0.322778242986127     
  -1.09705580048796       0.674356979905414      -0.642021166085775     
 -0.923339501410936       0.787189550692738      -0.347286805538825     
  -1.59411846344367        1.70571628198567       -1.53100005892594     
 -0.169975601377468      -1.554745683598481E-002  0.657734441506157     
   1.16387436541033      -0.448661978592672      -6.985101807513223E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -46.7191435750992       -19.8137586209452       -9.16572966438198     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.2015892083655       -8.38170014928247       -5.15011202740999     
**************************************************
     Configuration num.    755
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.500942542282637E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13781127021148      -0.401979418721950      -1.067481609282884E-002
  3.401124106233564E-002   8.03356033043802       0.360071281346536     
 -2.793735424707139E-002 -3.053584125978185E-002   8.03364116398784     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.283554377829146       0.509325944948108        7.69231493457463     
   4.14944402735077       0.221020234094153        7.81954270303942     
  0.264250794921406        4.46304736431054        8.07780560628207     
  0.263360415332327       0.574805690644791        3.63825957032185     
   4.40358098257520        4.18947518338112        7.54470378433663     
   4.39758406776466        7.63612879606731        4.11491582717301     
  0.435248794125662        4.29048238754707        4.10379293379891     
   4.75299745143973        3.94877924739479        3.77706019904856     
   2.49694208792377        2.38563152614040        1.77557912164607     
   6.49308502641664        2.17028667931790        1.82695770727280     
   2.45609696997596        6.16713125267717        1.94082956067331     
   6.44435245409374        6.22779094335328        1.65390115111381     
   2.37317110382437        2.04539665509193        5.69328441893134     
   6.46321618104246        1.86503754149290        5.76360384030520     
   2.28279360404184        6.35809487026313        6.05896630147224     
   6.69036583380713        6.32371063174290        6.02250257599544     
   2.47270549644029        2.48332035958440        7.70840048166569     
   2.59003127552814       5.233822356405138E-002   1.41908317677401     
  0.308278839565652        2.52648913526070        1.81794968751493     
   6.60722046028582        1.92613589645650        7.74961364311631     
   6.52631351138501       6.061925160673496E-002   1.83583665837981     
   4.50587526800119        2.62711681195980        1.95739338131796     
   2.59067525169201        5.80385473484654        8.11458005704190     
   2.22398603660480        4.38703441388125        2.36832768882336     
  0.525348551234317        6.47237254037201        1.26309068509838     
   6.19407312082376        7.00254450850514        7.68022274840994     
   6.46183180324792        4.25260844221243        1.39141904406594     
   4.61984194506848        5.97682400362841        2.10177203465218     
   2.35451200904033        1.93991357058533        3.57985063822655     
   2.89007623570439       6.680647679040685E-002   5.89608871170691     
  0.223003391170198        2.28998496194478        5.64335244270039     
   6.47519092890941        2.58961311463787        3.86623256427136     
   6.31222939710526       5.619619911327314E-002   4.98204754580679     
   4.44728295915975        2.36774319752480        6.01110963435453     
   2.12198598161461        6.64694082883004        4.15055306839824     
   2.46031054456586        4.28757077568053        5.84507701261302     
  0.508319896125237        6.82323044913747        6.58944322369897     
   7.55048544497478        5.83410759628017        4.37927718234949     
   6.76787362182255        4.43435755197094        6.29506894418594     
   4.65758894810630        5.96350129614098        5.54739995006024     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.442690114425     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.174335737365059       0.398156683934025        1.54831636804744     
   1.07493877475805       0.583670428955024      -2.816043415423993E-002
  0.753942636092187      -0.281623768725220      -0.631357825975142     
  0.246925721661063       -1.28423287814406      -0.673141204552388     
 -6.548602334554773E-002 -0.205651062840916       0.147113317956817     
 -0.825028124403759        1.50183081790999       -1.08250456077744     
   1.43144479314027       0.427866478763421      -2.698686323533052E-002
  -1.96434900783044        1.31739304661697       0.512509974324653     
 -0.472787475169368       0.253527732306714      -0.763876276339398     
 -0.319884473219798       0.202581792569465       -1.20607873568537     
 -0.556059421724256       0.608857248776902       0.715935612249089     
   1.31797589474642      -0.889305493265315       9.806811689212888E-002
  0.749311591299673        1.78328157082396       0.129488248185176     
  -1.34061204023022        1.89911683405335        1.28396457993613     
   1.12884740138071       -2.64590882670668      -0.344571388675277     
  0.330142252099821       -2.24352758358401       -1.08291608595300     
 -0.465090993115826      -0.936635390950045        1.85699253749921     
  6.729365910655229E-002  0.682319446765849      -6.210342281380442E-002
  0.165390644632312      -0.548083539786493       0.187872670016031     
 -0.202153773797651      -0.458508471199353      -0.125252174201009     
 -7.750868848715248E-002 -0.101171718383551       0.657138704724056     
 -0.138665628092074       -1.43324624279218       -1.31894410837475     
   1.33673982900170       0.186639414434699       -1.88142221774594     
  6.810452048339175E-003 -0.200296069664720      -6.010013668245992E-003
  -2.16103116029783       0.570671113432881        1.26146216271612     
 -0.122316787763538      -0.661042224342571        1.06283079914138     
  0.499625190399934       0.725390005970142       0.203946887891716     
 -0.524372723973576       0.653832081628270        1.02726793132396     
 -1.248499848424671E-002 -0.400050385160116        1.93887475100498     
 -0.194948905110557       0.802400542559354       0.207215482457214     
   1.24071369868994       -1.05902849822605      -0.156967570505142     
  0.862803296232870      -0.692411706717886      -0.325458707162494     
  0.664274481680622      -0.186298277089366      -0.268175277427217     
   1.38787634193244      -0.521159234483271       -1.04318661454612     
  0.306809850100556       9.834868226270047E-002 -0.538749110459344     
 -0.936148588960989        1.09657277169810      -0.878679371991612     
  -2.27766034194887       0.589850637119077      -0.184060955542853     
  -1.57008996048012        1.14314806836865       -1.24419925679096     
 -0.333306787456751      -0.191634420191259       0.766205712081331     
   1.18037964070222      -0.594974535799152       0.283191764365931     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.0071167760706       -17.5246878638503       -9.69181959911743     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.0584892392782       -9.54294727586290       -1.51440524397269     
**************************************************
     Configuration num.    756
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.746671274194881E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12583845167513      -0.387586887033623      -1.276757841049262E-002
  3.397752722532812E-002   8.03590401384992       0.372784785748244     
 -2.791680881703205E-002 -3.051338487453086E-002   8.02773313809054     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.272553498035649       0.505158367269842        7.68739003519520     
   4.14746827931074       0.230486443760965        7.79019911131303     
  0.251301339516566        4.47492300390700        8.07708308968972     
  0.262827767973466       0.575047526735661        3.62673922991047     
   4.37059265605645        4.20578917150785        7.52593974914778     
   4.40304736049350        7.65043259055687        4.13091410921864     
  0.437968934248147        4.30137467353288        4.08548316723917     
   4.74128613406222        3.96013901099993        3.78022399571476     
   2.47429622895697        2.38889331715877        1.75334548678321     
   6.47568231889696        2.18783874010741        1.83668469190817     
   2.43790653189001        6.18799928767376        1.95287892025387     
   6.43867069553202        6.25063319241298        1.64623686450555     
   2.39386547243202        2.05039932035270        5.72406651581089     
   6.43274102096494        1.86883367758237        5.76230376222577     
   2.25287980214851        6.35162924094767        6.05856971051937     
   6.69280320860112        6.29612182721727        6.05842572703862     
   2.40494616144241        2.47931931632831        7.72037176821777     
   2.55589988652443       9.943852083543700E-002   1.40667423610474     
  0.294937471930050        2.47434600461282        1.82165622948317     
   6.56005522205718        1.90353062640493        7.78282949038548     
   6.51905285031317       0.122272135840797        1.84028260146131     
   4.52147260676140        2.63034299521372        1.97591342037493     
   2.63588336169906        5.85751024676263        8.10571489435079     
   2.17136958053893        4.40834991216857        2.28425440262329     
  0.485404950256857        6.50001830882716        1.23246221833528     
   6.17261683708096        7.05825141985056        7.77478510439951     
   6.49518863311170        4.25404529076355        1.39073809225156     
   4.58090597883405        6.00704884099272        2.17963900927032     
   2.36217223854872        1.89545344654409        3.60826528581039     
   2.83970480181635       2.375728483171681E-002   5.86450768589436     
  0.203398240167824        2.27749781025302        5.64027838041155     
   6.42504407318529        2.62781311552328        3.83776667452724     
   6.33146299208224       5.713601306947699E-002   4.94183530388845     
   4.51023963734272        2.35445511625687        6.00664527857698     
   2.10892448895970        6.65552594969351        4.15753096279920     
   2.38427628398007        4.23636683983148        5.87956570431720     
  0.571846552698061        6.85937992168033        6.56748523865354     
   7.53042069719911        5.92395006028560        4.35363122800889     
   6.80302184861628        4.47166165087322        6.30100843773583     
   4.64637882346320        5.94982698217538        5.57188780900817     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.668791109238     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.335277773672125E-002  0.869275421159944        1.68245495883572     
  0.737741401974345       0.487814723392880       0.269808280095135     
   1.19955386730303      -0.615621996710551      -0.462057468774799     
  0.390205916964627       -1.15556517049076      -0.578422671780264     
 -0.109117597080093      -0.244065074046956       0.360854288617225     
 -0.864243226732511        1.48760340226829       -1.19447788871202     
   1.18652065050772       0.413637989163736       0.109111526672903     
  -2.26848637405276        1.50959689031663       0.308739325907356     
 -0.387196994038679      -0.175653159992446      -3.969894098352150E-002
 -0.252286314289797       1.595355615650599E-002  -1.42329979881385     
 -0.412991806776398        1.08600783700651       0.512965647677567     
  0.995475569463968      -0.593721778469249       0.582159505353134     
  0.288037076973617        1.52486378827258      -0.317035623929660     
 -0.758075084239468        1.50258965097566        1.21082891000200     
   1.87968362052711       -2.81628033700934      -0.508713169940223     
  0.220548451839761      -0.501958321561175       -1.50676475180964     
  1.173714992562829E-003 -0.870430538567790        1.60970576412870     
  0.141705181347344       0.375793950224160      -0.121827360410807     
  0.169456703976734      -0.196031535058626       0.253309848024352     
 -0.163366792940373      -0.149209827417615      -0.426491797652030     
 -0.260894964832025      -0.541350401857576       0.689721248686462     
 -0.403495453056006       -1.28264868553929       -1.48105348620869     
   1.20557445715086       0.120290291494157       -1.88030467477014     
 -0.139723075632515      -0.541417961562622       0.304086511398941     
  -1.92006726753846       0.421487955317984        1.32714016584360     
  0.198164728516182       -1.27908827639915      -0.346858449435554     
  0.108039782745900       0.836872827684408       0.327203642256643     
  2.051894382614983E-002  0.492424151229595       0.847651279638233     
  0.125648265650685       0.124376899192134        1.37287503651546     
  0.348652965209409        1.56407743161068       0.432359595699043     
   1.00446392328485      -0.838829203296945      -0.217735485054753     
   1.49478519310024      -0.813465912417102       4.924689897370176E-002
  0.362349056436679      -0.250450484509622       0.388760348080123     
  0.559523427820516      -0.378917360544269      -0.794128263440777     
  0.286161946698474      -0.282968007461855      -0.621146779020833     
 -0.680904548780727        1.37056169473694       -1.04895217656166     
  -3.38341810098790       0.352498968575620       1.784832391630571E-002
  -1.51188125780661       0.212627455760652      -0.799964218687387     
 -0.442044631961619      -0.620530869388801       0.665459100507181     
   1.08958264706135      -0.640274475577716       0.460870716709358     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.4505946041389       -14.8700137612952       -11.8810980826234     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.0194561956637       -11.5645055393437        2.66580432571512     
**************************************************
     Configuration num.    757
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.746671274194881E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11384137580214      -0.370272486521888      -1.523459922741693E-002
  3.394848099504309E-002   8.03817740278276       0.384060466366275     
 -2.790123263878431E-002 -3.049635993715894E-002   8.02325406589024     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.261428566039151       0.502874312230972        7.68710255917456     
   4.14726650868878       0.242573603818023        7.76283056083237     
  0.240303744514770        4.48716659751197        8.07654605374863     
  0.260985905464054       0.573321022272433        3.61531841579239     
   4.33784192584426        4.22333820383186        7.50796535539542     
   4.40702166852346        7.67040439349293        4.14390701025891     
  0.442670149497696        4.31239635284263        4.06572377963523     
   4.72564628165606        3.97577761297536        3.78425489347644     
   2.45103096722803        2.39153771970978        1.72983153822726     
   6.46049389521198        2.20605328317300        1.83985693994689     
   2.41459353808865        6.21566762731720        1.96302367044611     
   6.43918275780099        6.27378337871903        1.64270485928345     
   2.41446654832744        2.06501988095176        5.75257033193347     
   6.39884506027717        1.87926373175397        5.76412631696332     
   2.23080527325367        6.33630662323337        6.05804573062701     
   6.69603643607917        6.26879477490001        6.08820169863179     
   2.33638010899556        2.46517334065929        7.75548360395759     
   2.52968415403090       0.150653490269579        1.39284149150521     
  0.282081006591811        2.41904034608931        1.82765132655806     
   6.50560082000876        1.88671245159477        7.80921034732690     
   6.50239646255397       0.174874461020407        1.85510860413202     
   4.53302101339677        2.61861619554959        1.96998422252494     
   2.69456323785042        5.91902829966159        8.07369213166000     
   2.11599284861456        4.42391910236133        2.20396273878482     
  0.420156102770872        6.53329279592161        1.22087282652912     
   6.15119804565593        7.10024111525486        7.86322512973316     
   6.53874404257258        4.27445541875028        1.39706197517571     
   4.53387614430050        6.05045094202344        2.26263783052885     
   2.36888686820372        1.85104225007922        3.65383775704816     
   2.79355067265904       6.427176567976479E-003   5.84499843909103     
  0.191925717635732        2.25212264619227        5.63489871729227     
   6.39667080687098        2.65009704917344        3.81524682561331     
   6.35842478610492       6.170477280701795E-002   4.90811642430430     
   4.58582609398970        2.33388752189587        5.99193719422027     
   2.10042607777556        6.66677346703375        4.14968612315618     
   2.30034477022225        4.20105656681391        5.90045511899173     
  0.605015413313836        6.89624776487257        6.54036812627496     
   7.48793486713162        6.01738212268045        4.30637777074864     
   6.83202808069727        4.49653811277598        6.32212480545487     
   4.63615531770254        5.93362611887558        5.59875352840766     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.747094418271     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.739925284728372E-002   1.35346838594636        1.64959398231389     
  0.763838102861293       0.314181046680563       0.572094697032080     
   1.42885665529361      -0.954779261268964      -0.407467566854982     
  0.335138152614133       -1.10810380060970      -0.383940360412953     
  0.175241077395251      -0.175888704197174       0.463737158773182     
 -0.601170977352341        1.32482801211806       -1.04428252008450     
  0.657507129533050       0.548976112502171       0.246893448138326     
  -2.20406071061302        1.51530509684410       7.616571030182959E-002
 -0.302808098396660      -0.572328189391636       0.742354322476289     
 -0.198856554067635      -0.217342395490311       -1.53059486871719     
 -0.269111484943508        1.30390348871105       0.195726676869029     
  0.674106739537720      -0.360444372207440        1.24568418089415     
 -0.254432142061620        1.18750256201184      -0.670794075463992     
  0.606478044101545       0.869599273824323       0.936620957774761     
   1.76505390515223       -1.60276909934158      -0.371180001520106     
 -0.355831388830190        1.39984133332295       -2.07845344860361     
  0.423112005480282      -0.662301432657712       0.990368328064075     
  9.217065429565501E-002 -6.314965501737624E-002 -0.122594532853312     
  0.226074608515559       0.178132820077755       0.216607629765225     
 -6.692281796774428E-002  8.427308780027506E-002 -0.506186997724759     
 -0.425567558359776      -0.731463627589407       0.684270851770527     
 -0.605075215589135      -0.922810439417244       -1.39350170389330     
  0.802268462723954       9.568314181071835E-002  -1.60523316555767     
 -0.135082963675798      -0.506339453234241       0.460590796224002     
  -1.05640514264726       0.195855936117229        1.32795918157520     
  0.211819854707518       -1.38199627813839      -0.993568644536647     
 -0.399156194596797       0.687162682880831       0.504046195325419     
  0.156837110031169       0.216998038603265       0.560265330622586     
  0.361108353786004       0.661197444093018       0.755882449264042     
  0.494041228448897        1.25905424844696       0.427993699270673     
  0.709546484027465      -0.606439515574795      -0.152044495834092     
   1.72349556217340      -0.694911221794803       0.151884579839415     
 -0.122122115561353       6.005367208108136E-002  0.986797064464104     
 -0.953518628332986      -1.817600683336312E-002 -0.533364978318108     
  0.194840303996596      -0.687623801037074      -0.342533269676086     
 -0.457183046124903        1.75129284520486      -0.989803365107287     
  -1.23361897922817      -0.412353137769027      -7.979225246375667E-002
  -1.09156397413828      -0.984203149608934      -0.804765471134327     
 -0.449202442447946       -1.65916896390218       0.542454987164046     
 -0.530356279793292      -0.698867373580788       0.292106115592564     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.8016062653994       -15.6757905411743       -12.3086631532955     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.2156004501603       -13.8479596794914        9.34469017490221     
**************************************************
     Configuration num.    758
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.746671274194881E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10227467753129      -0.353285862868638      -1.712316618693763E-002
  3.391872687220823E-002   8.04047662447756       0.395573447966011     
 -2.788002978290028E-002 -3.047318497806928E-002   8.01715699118670     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.249963070515665       0.500295155754181        7.68911700433111     
   4.14798867512424       0.254279931870628        7.73512650970327     
  0.232689361384965        4.49682366127553        8.07376130617110     
  0.258511867411503       0.567824361445273        3.60253772468038     
   4.30481504398499        4.23891319120233        7.49048504188167     
   4.40984113103282        7.69262682777455        4.15452491060861     
  0.448287125582675        4.32408133595936        4.04391988830616     
   4.70689694283306        3.99275186579123        3.78779322327204     
   2.42889332533277        2.38852419494485        1.71003265177813     
   6.44594321653621        2.22408461644669        1.83503132154932     
   2.38894679616215        6.24852503730682        1.97357422080404     
   6.44616174021970        6.29246359041204        1.64388429474229     
   2.43429222913012        2.08501955897473        5.77870866006617     
   6.36813303858143        1.89436862822212        5.76915136973555     
   2.21536485113157        6.31492700297818        6.05769209775092     
   6.69863279783783        6.24388172727373        6.10855130697751     
   2.27755740388473        2.43899587553962        7.79894727662510     
   2.50978066101302       0.200330368459668        1.37755246037927     
  0.269841691806945        2.36297990842008        1.83699091066607     
   6.45022440625183        1.87214489602732        7.82000705561543     
   6.47758633040523       0.218413036857813        1.87858472534759     
   4.53257981883770        2.59540479980025        1.94804643022999     
   2.76448987149204        5.98752756486029        8.01751716724705     
   2.06110080023174        4.42940416937612        2.13284545326720     
  0.334155332114984        6.56732997824132        1.23052358338575     
   6.13010137341867        7.12100342586813        7.93214296300871     
   6.58135870641144        4.30718087443600        1.41311482574531     
   4.49243240824075        6.09611667930780        2.34664147439724     
   2.38356199400507        1.81946982983349        3.71103669513721     
   2.75974035370267       1.710085621374634E-002   5.83378168643364     
  0.182779577041718        2.21762312824282        5.62325484606800     
   6.39332157287865        2.65740596638009        3.79966370751175     
   6.38250074063196       7.010940063056327E-002   4.88945810424746     
   4.64845395095298        2.30818954190227        5.96729540768211     
   2.09521396801647        6.67299194903370        4.12656066654171     
   2.21712849295643        4.18382927993995        5.90592278040570     
  0.601526229971333        6.92823578173079        6.50904742455022     
   7.42344300141299        6.09642864110648        4.24287084237491     
   6.85833198896879        4.49591992616012        6.35127230518832     
   4.62294875283703        5.90588215863355        5.62680917259786     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.599981671854     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.472138995388102E-003   1.60346326769322        1.33927644995257     
  0.595890807801189       0.206927453861922       0.745545197289025     
   1.82086682078954       -1.12524424430872      -0.215545360610595     
  0.487464150263795      -0.968005304302627      -0.127275767313337     
  0.309819559272974      -0.113527781524413       0.611401456618721     
 -0.545849778980907        1.31212505625624      -0.891620357349183     
  0.356842629190919       0.497843623584878       0.279922377196597     
  -1.90315989891719        1.22363340549778      -0.270230603256812     
 -0.224004902897304      -0.837786341104193        1.47439101465708     
 -0.170126410675881      -0.500677535044051       -1.50778170611091     
 -0.102208506830232        1.25740944258871       3.842613179551669E-002
  0.293909320488987      -0.253016750758577        1.99898889375288     
 -0.772579530072029       0.770781233811060      -0.932992235583624     
   2.60279961588448       0.163879124849655       0.490846589090040     
   2.06813841628143      -0.723290615653903      -0.473159082696387     
 -0.549223750651906        2.47792674555688       -2.38359533390218     
  0.705032604142122      -0.301975637277302       0.119205089982721     
 -1.775847570734564E-003 -0.362244244518903      -8.485984262070329E-002
  0.298941557532406       0.546352110334292       0.105307487965708     
  5.855830896851145E-002  0.293760698891520      -0.452756862294133     
 -0.574478548518574      -0.739145499858303       0.596843030320601     
 -0.667284055642790      -0.440343039554905       -1.12955227944041     
  0.357162634295212      -8.767947186979935E-002 -0.842727953489697     
 -3.526997339341278E-002 -0.380155095412763       0.534854126186563     
 -0.285586811315866      -1.161966517275822E-002   1.15079869955856     
  0.143150643758769       -1.39475131624378       -1.68762226892983     
 -0.892162783931353       0.271059400242601       0.711344221579145     
  0.521929891582354      -0.129808249772434       0.193964122889509     
  0.532046602334016        1.08195446533750       0.189650410979559     
  0.667099596690581       0.972748506977133       0.378224902759516     
  0.547606301604814      -0.331434997358484      -1.371433253869201E-002
   1.47497948591190      -0.346930000248433       0.146186909322405     
 -0.616064617475508       7.687629617006726E-002   1.53604059723899     
  -2.91879288759017       0.628106723576013      -0.255529937075251     
  0.130018011448980      -0.985570299517834      -0.281369355895960     
 -9.158863358931862E-002   1.77329456692122      -0.851400766901584     
  -1.50300707563998      -0.638629341393935       6.404733969336142E-002
 -0.943407914484857       -1.89486445259792      -0.579694858021208     
 -0.651895992124369       -1.86852140075474       9.479460669850537E-002
 -0.502904322144751      -0.733905372379679       0.203048133186126     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.95371129741156       -18.4756563333852       -10.6353884236290     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.2415214911653       -17.9935337613651        10.3100913561207     
**************************************************
     Configuration num.    759
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.746671274194881E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01077647871885      -6.273348432981546E-002 -4.190379318039458E-002
  3.377995143979148E-002   8.01505203621421       0.403430711262118     
 -2.758757726110238E-002 -3.015353109444471E-002   7.93305959965880     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.171823748937576       0.593987689981175        7.67761928808329     
   4.25165031157279       0.449805272557969        7.48981103005370     
  0.355041868737907        4.50702580225334        7.92976735748645     
  0.251151877710317       0.411811249351231        3.56372680395521     
   4.08591129960572        4.31673548670975        7.37452717031048     
   4.31743423830044       0.103905883325394        3.67416414402636     
  0.459895874186285        4.43439131331950        3.64912487376810     
   4.44427185383678        4.19691884387188        3.63683124756667     
   2.29176995261009        2.31489276288462        1.79471317973553     
   6.13367588984854        2.40110939992857        1.62917874399192     
   2.30727198382319        6.48355928381935        1.81954254196486     
   6.13104934252890        6.41877944941381        2.04668517819727     
   2.20164258715205        2.34414189199411        5.52357525671804     
   6.50694099146284        2.45172797572838        5.59306014203026     
   2.32463063301050        6.43630748686955        5.79689814922079     
   6.30227188723206        6.16841413193106        5.73419009666681     
   2.08486371593133        2.45808000444538        7.56353008392786     
   2.41605282994333       0.466881135815705        1.42703323077977     
  0.389129507593666        2.18308390503496        1.77180666956950     
   6.42161867166864        1.84302910345579        7.47918329317262     
   6.03534657119661       0.463328395938574        2.09961067708407     
   4.10456305245938        2.53778204526125        1.21356012726181     
   2.64565064406374        6.22603923529928        7.67924777614428     
   2.09056009091661        4.55588690664702        1.83755425025562     
  0.318002374793476        6.66959297694586        1.67015514041371     
   5.98155449319971        6.34278248990418       0.325363059943234     
   6.44809547605476        4.13338920593988        1.45794212614563     
   4.09847320073008        6.33429766963803        2.25999958666422     
   2.51394488939800        2.49967184512189        3.60089586149286     
   2.65659415707545       0.184444629884118        5.56175047561224     
  0.437457992073747        1.70125662666887        5.46016124817435     
   6.46319600017314        2.54451038301599        3.85654847170432     
   5.66924535588948       0.229385308123463        5.50649286122676     
   4.17833107317698        2.82786891865934        5.70942953514006     
   1.92276461471746        6.53069107940202        3.95650128659000     
   1.96909177895292        4.42861176415531        5.83284950062082     
  0.275899688281065        6.59011912633249        6.16221728009062     
   6.71405712440271        5.76304006837845        3.96763493738579     
   6.68622583236716        4.21027911285716        5.96482507737085     
   4.44291922919978        5.92592673978094        5.18819126217228     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.997041628776     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.59754644660891       -1.51152829553385      -0.441454079528300     
 -0.334022431468894      -0.269912638045180      -0.101149001344370     
  0.182860128593867       0.812959448788915       -1.11077579449013     
 -4.589574359687183E-002 -0.971927233705800      -0.203318443095130     
 -5.438393178448075E-002  0.307735533839265        1.39571763173040     
  -1.40329935691390       0.498036749022732      -0.161766928500777     
  0.436639680563629       7.656640639942666E-002  0.842004335838768     
 -0.426457402550561      -1.112099236663232E-002 -0.103819780960219     
 -9.754039230612389E-002  0.900280707407449       -3.50550555254087     
  0.610878266346451       -2.24280973058845       0.255066305640616     
 -0.942760881946409       0.466073184007652       0.402571907236471     
   1.17469210445545      -0.924423320537192       0.691680239055183     
   1.51439138949717       0.445419341266581        1.74151642401807     
  -1.09575835056203       -2.70810086238259        2.43732965950915     
  -1.49849259508483       -2.22082087151038       0.502972371812316     
   1.06719607171615        1.18589055719580        2.09068967066483     
 -0.611005568181952      -0.201421743141397      -0.152755791744679     
  0.123274461755691       -1.71605615765708       7.534781683917670E-002
 -0.749942939478060       0.232843264958901       0.559781283303996     
 -0.754169242666995       0.957918682365914       0.630441611030211     
  0.465178386679792      -0.324791729523858      -0.398734717844557     
   1.63538269516055       0.246208614538557       0.915079526256133     
  0.407500642245932       0.180844093827035       0.374618163934511     
 -0.263997100501559      -0.594343881150983       6.707267301246267E-002
  0.180681896967387      -0.358785483730298       5.938663321299159E-002
 -0.756339149592653        1.26397935987933       -3.45133308683297     
  9.637476410317425E-002   1.81550474769730       0.557497848674529     
   1.73683692898176      -0.291261133690562       0.672843859382130     
  0.137009263023764      -0.311298872850185        1.33104624481470     
   1.00251420401980        2.05581482984164       1.622213973980518E-002
  -1.12743348560796       0.468749555864157      -0.113028043279170     
 -0.579451032637600       0.780015629625447       -3.15277311021201     
  0.964540381472068      -0.484907815149993      -0.363017027490641     
  0.258134655640050      -0.879522840433066      -0.686996046028794     
 -0.240303134291926       0.358853632287876      -0.535180420859129     
 -0.276683575875823       0.365753691966848      -0.752873851450193     
  -2.03114726957767       0.523267227222419       0.646879837714192     
 -0.465332797510344        1.18514991178217       -3.23374123832349     
  0.119058252843956        1.21904420645292        1.20940103232422     
  8.283790455993356E-002 -0.312645036639926        1.03648506334107     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.8127115996932        13.0304635662339        46.6028277442124     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.27736136352167       -16.6615372626679       -2.67342704945945     
**************************************************
     Configuration num.    760
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.746671274194881E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00437045503612      -4.195097054225290E-002 -4.353302163462916E-002
  3.379979682234368E-002   8.01124918795581       0.392874045314376     
 -2.757054789335600E-002 -3.013491780468054E-002   7.92816264955685     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.178128538916373       0.587949835728954        7.66809874140960     
   4.25854686581389       0.459147556713783        7.47623037684745     
  0.362024518111842        4.51415033705856        7.90885962007826     
  0.248219296018452       0.396441516791381        3.56890779743045     
   4.08378049054974        4.31569532596233        7.37938928698874     
   4.30410286404091       0.145628995163158        3.66645781695546     
  0.452573090663502        4.43660493112042        3.61338063810936     
   4.42586143803432        4.20210646486047        3.60851134655002     
   2.29419428876421        2.33419379958133        1.75304572986442     
   6.10300289370746        2.40370313681718        1.64351524413087     
   2.33173318425534        6.46150994024727        1.77961192683257     
   6.10968701441576        6.40713750084233        2.03673718730549     
   2.20969375586997        2.37967615257161        5.48373465481521     
   6.50060192679516        2.49398846762040        5.57338784945706     
   2.31051031717608        6.45521143596390        5.80171218858890     
   6.28351242554030        6.15280164263534        5.71725175381589     
   2.05643971360839        2.46777402311879        7.59698394484714     
   2.45767518661964       0.464976122930101        1.45301592865103     
  0.383457301997387        2.18130991289683        1.76985178906431     
   6.42437528337338        1.84133775084332        7.45633090903040     
   6.04565010621881       0.479239944455369        2.06207811000160     
   4.13585227374573        2.55222939983631        1.18968121348316     
   2.57548756216305        6.21215030319152        7.65854699687109     
   2.12740054911063        4.53755125218390        1.83023672330355     
  0.263199942595470        6.64661197932780        1.68963376875428     
   5.95579094430937        6.32723490845653       0.319188150177539     
   6.44123312890786        4.11087274066594        1.41713409735463     
   4.01101484555428        6.37632669819471        2.24206446705943     
   2.48339851853559        2.53685698626628        3.62903266973487     
   2.70223989015273       0.195239676050462        5.47651964495366     
  0.346223479664884        1.66725006677259        5.39632402837047     
   6.43076595243566        2.50801128885283        3.80562287057091     
   5.60746949517104       0.261514496055818        5.49876380276712     
   4.16801260490980        2.83388116631664        5.68647454375708     
   1.89680249237947        6.58771413384456        3.91920095820509     
   1.98029220715916        4.46114639041743        5.83024382275862     
  0.206864510866304        6.56562990082424        6.15281544166168     
   6.72184413275271        5.77657696288812        4.01352612538322     
   6.69043661702705        4.25203971903036        5.95891747004593     
   4.33503157258463        6.01077066180764        5.17364896828515     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.377393755778     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.36175236243744       -1.40574608364521      -0.275616543502636     
 -0.114138204017074      -0.245469229407409      -0.211932371890765     
  6.502185778987911E-002  0.772170687056792       -1.07589437014766     
 -0.139129880773093       -1.05319472723710      -0.704601597729460     
 -7.142702185183164E-002  0.348295717502342        1.06616559989708     
  -1.33382637155353       0.561373820867677      -0.372523321418227     
  0.627676653521587       7.874703549406077E-002  0.755694668240679     
 -0.679999503563721       0.177163413223012       0.305552056828904     
 -0.268591316372626       0.563299916964169       -2.62574828800847     
   1.05404159233657       -2.56971792626894       0.123672806679540     
  -2.74417603195108       0.981295140801626       0.578860043462124     
   1.27436075527591      -0.490928138531086       0.897536192661451     
  0.359009715597566      -2.375619954658920E-003   2.30492768638238     
  -1.10876644662205       -3.05080580615014        1.93584598821460     
  -1.61174569952841       -2.23564146566838      -0.595346785703425     
  0.355836810452062        1.90379335149407        2.81785061965293     
 -0.496015620104739      -0.170834750438986      -0.707667940162495     
 -7.485556443887874E-002  -1.11113120738783      -8.036970198146660E-002
 -0.478259766479156       0.279114905190572       0.478406069762589     
 -0.806499844057872        1.12137717546537       0.584240492745927     
  0.213786600881578      -0.589816572231675      -0.426252725157156     
   1.16746012071973       0.261324676133895       0.941571158327376     
  0.488967486739247       0.382659457209693       0.757059449154214     
 -0.233821223641327      -0.775672338930334       4.575769822253885E-002
  0.583953389952250      -0.475731437351282      -0.150285386086269     
 -0.949308566951975        1.14431340019579       -3.79732886079826     
  3.427959121698949E-002   2.23011322448885       0.679062410971392     
   3.72502146198482      -0.700039300395705       0.869045378353731     
  0.258102941954111      -0.229109866917040      -8.856793761527500E-002
  0.375611232910921        1.99602837596559       0.686662104048697     
  0.110219699254143       0.917173367001568       0.706849850604816     
 -0.814179477861084        1.15905655145179       -2.49647116573895     
   1.16696468636411      -0.622253469656061      -0.147664824953026     
  0.616940665922484      -0.502068506483183      -0.499176284355257     
 -0.292136221013780      -0.162224708824093      -5.866299231391188E-002
 -0.403670281615901       0.279377188975569      -0.728344508266458     
  -1.29058860926664       0.637458382558334       0.731215616903765     
 -0.710142305665643        1.01785374928565       -4.19501277408133     
 -7.009837576952810E-002  0.698818222954002        1.17806593695372     
  0.890879907137741       -1.12642988777100       0.804243869781274     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.01434798108784        18.8883845062830        48.8924351182873     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.2064773729393       -14.9012276921788      -0.785227511297080     
**************************************************
     Configuration num.    761
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.762487600637308E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99966328308889       7.398763083343191E-002  3.401236199858656E-003
  3.453826335408437E-002   7.96936478699434       0.126383576631441     
 -2.763010239673715E-002 -3.020001154428861E-002   7.94528809049291     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.328801769877277       0.504552060761921        7.52902529862575     
   4.44359984133914       0.462983030519731        7.43525849465341     
  0.340390486020464        4.66469252534913        7.46620619891610     
  3.386491276709830E-002  0.212036410263615        3.58105693332038     
   4.25519384779633        4.36072594932392        7.56952144349350     
   4.05114704189798       0.602969187444754        3.58457830682477     
  0.335664871951851        4.41524239077567        3.21228140323563     
   4.14344817026192        4.29673502064147        3.33615606928196     
   2.19892217742604        2.37198348942683        1.36698596657605     
   6.46361664983638        2.32186612973404        1.51892108364073     
   2.32836530883548        6.49146846949450        1.68685122236411     
   6.30405644277923        6.30259804346606        1.33109823742025     
   2.14939708516519        2.56045638030683        5.49160856769997     
   6.17189105458532        2.35316960951026        5.58594969075549     
   2.09317733768005        6.40837742484153        5.63742498824526     
   6.02459347036035        6.36098374145343        5.66821768966611     
   1.87928094267631        2.58650644865276        7.49480682889220     
   2.31919496915190       0.467637276719541        1.17586287141278     
  0.322112575843369        2.07934182283891        1.85524827880954     
   6.31801675527832        2.08312902241760        7.56626546585094     
   6.26612556085838       0.169617130287095        1.57335510659859     
   4.12987135142817        2.47924199206276        1.32323694329487     
   2.52257570646380        6.39770966890684        7.44763628041390     
   2.11004742846136        4.47427004527654        1.32246505647696     
  0.222768714843619        6.22680257164235        1.31385684591480     
   5.40936811735935        6.38409131434726        7.67881996613806     
   6.26458656765497        4.36444823446591        1.52487273443804     
   4.11946179073859        6.36153296905841        2.06303107774489     
   2.56425542270865        2.40107410230197        3.62272151332733     
   2.34333637894999       0.539611756897568        5.59334590827617     
   7.94479552355724        2.17635736075737        5.29112772833271     
   5.84668865674304        2.36270443256026        3.54490277336376     
   5.89588574466537       0.472137196364480        5.05197374759548     
   4.07703333872673        2.66812692716492        5.95324646141861     
   1.82208776917595        6.37568166552088        3.58672229885777     
   1.53913623899871        4.35853901917634        5.29104900236716     
  0.134999110691085        6.80607131438984        6.09432023089393     
   6.87786109301780        6.24877974401301        4.10659621943276     
   6.42530425021182        4.62065402905390        6.06528239860542     
   4.22222400123505        5.66681668819539        5.33616979507984     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.246694048510     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.974987176140948       0.285517781338444      -0.421802088393308     
  -2.39967785843209        1.16472745931158       0.802208643559654     
  0.321345920760124       -1.10458861590593      -0.988172900236414     
 -0.442062264870043       0.435087937892903       0.776754509142393     
 -0.613685154569246      -0.358104339302503      -0.343063343241349     
  0.369782078634807      -0.352230578098810      -0.698803836156578     
 -0.322361450515887      -0.270669954752662        1.12604667876006     
  0.663906260236441      -0.100778250730936       0.599713232282634     
  0.911830832162567       0.268038054669048        1.67829170927003     
  -2.89599379494972       5.633772496833558E-002   1.28199905048123     
 -0.916912276616001      -0.330774386480633       -1.68313470672060     
 -0.350497193103555       0.266911739686928        3.16992313178083     
 -0.937774632612479       -1.32444732601047       0.848754091902104     
  -1.01929412239960        1.52997173042325      -0.693670266753143     
   1.16003493759445       1.203710436844824E-002  -1.19825489533840     
  0.764120049530243      -0.136748556381678       0.217381981816125     
 -0.954217332133842       0.195637971510927       -2.04988340534321     
  0.186389319230674      -0.315635082608017       0.420159883885285     
  0.803355956243222       0.522681139327823       0.154292020529781     
  0.417931357039507      -0.200560505506438       -1.08328966142529     
  9.274307981403360E-003   1.12151831374558      -7.553468935611418E-002
  0.177218886945174      -0.167836633953945      -0.111810534385528     
 -0.262264145489067      -0.626777601098248       0.501553038185981     
  0.486098061372453      -0.955760377315138        1.61116192101569     
  0.789097672939409       0.885259079572799       0.336785939271918     
  0.416285303113945       0.880969492345037       -2.69094494901006     
  0.177159075312621       0.434348677858690      -0.230886975064897     
  0.969430032802189      -0.112046501661477       0.540605021804611     
 -0.246447105220179       0.623293886258255       -1.04805714672010     
  0.563303195743675      -0.227044092790248      -0.448853297749302     
   1.79002345305913      -0.481718962587164      -0.108744402806746     
 -0.230497513645693        1.17652025798011      -0.510317568989549     
  -1.10252808247125       -2.16303222371930        1.69736096395513     
   1.75261779377010      -0.273105808992107      -0.465301230499606     
 -0.114963340710242       0.690827367960491       0.854096880940196     
  0.403273357304899       0.417618241002281       0.452109615324681     
 -0.566501250681352      -1.063604311227221E-003  0.963700798093429     
 -0.414560482365464      -0.735682209938638       -2.83393650587145     
  8.854361426929451E-002  -1.84694458021089       0.366491864198830     
 -0.376853729397414        1.11863537627713      -0.694206007056651     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.4671256005351        14.8652989291784        26.6293117713449     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.65046579811893       -4.41064316091069        17.3981936264197     
**************************************************
     Configuration num.    762
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.762487600637308E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00401108940026       7.712098775655568E-002  1.423041560697231E-002
  3.464063984484807E-002   7.97135537741714       9.932667435798219E-002
 -2.766631776760070E-002 -3.023959535046183E-002   7.95570215087668     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.346844069765948       0.510806099980759        7.52354589594155     
   4.44469069792880       0.468051749330805        7.45393890236024     
  0.331183557786394        4.67156708819755        7.42543763982895     
 -6.139266483161048E-004  0.203988685846639        3.59254871883688     
   4.27947491081201        4.37188574528929        7.58748578510559     
   4.03483555191828       0.626359791153880        3.58316673728042     
  0.319728305607432        4.40932400664640        3.20222150690574     
   4.12963248393687        4.30998099171309        3.32892328137883     
   2.19314289049848        2.37273838574622        1.38753553184938     
   6.46904038970555        2.33913158326213        1.52659512658015     
   2.34650011928884        6.49123416570747        1.67488110056323     
   6.29989105523354        6.33606469872578        1.29768034206592     
   2.11029364054673        2.53533115746228        5.49541812458674     
   6.16849678792902        2.36030518962049        5.58754891195580     
   2.10880590789737        6.40495788691305        5.62447272446404     
   6.02613070490435        6.36606077753433        5.63800323743952     
   1.87930340683612        2.61052950898321        7.52180073503975     
   2.27702544587911       0.446653263431057        1.16375076663728     
  0.367283477825161        2.08426115236724        1.85539104711775     
   6.35096060826633        2.06602797193634        7.50248227647332     
   6.29343901970068       0.183177680009876        1.59804657748785     
   4.15796394306532        2.43690915326494        1.31497797352373     
   2.55359220574570        6.39007693207143        7.45608192145325     
   2.09380495846205        4.45164063274582        1.31692113787313     
  0.264419389638838        6.26621339341835        1.27094860635091     
   5.48176879506646        6.38619204357346        7.68558245750999     
   6.27626906574940        4.35676118102499        1.52608642580065     
   4.05272359178060        6.41564365928250        2.00515770048030     
   2.57375631806228        2.35840647111324        3.66757894171990     
   2.36591899648554       0.481663897824947        5.57838579030740     
   7.94166206122419        2.14674610994617        5.25829219400570     
   5.85105093134822        2.31541647883763        3.49349891695543     
   5.85076266544491       0.505143427046751        5.07040446645173     
   4.01428737146652        2.61108708359697        6.01704123585956     
   1.83871594044631        6.38853788438009        3.54093379953684     
   1.51666842417240        4.39523524500372        5.24008164916884     
  0.113941456809526        6.75981632170752        6.03718211372769     
   6.96901423920093        6.24373073736243        4.11421549146498     
   6.40468351899053        4.62234713383562        6.08805955871181     
   4.18045383455431        5.67298231033479        5.29129008500606     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.750561269764     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.869840257964093      -0.111000047266155      -0.419346288334367     
  -2.40349255442297        1.15169375035109       0.622746662734286     
  0.449872139415690      -0.869176413058521      -0.622180701185046     
 -6.962603764319593E-002  0.476383105595215       0.485860982067626     
 -0.861974754113340      -0.559750386226157      -0.599084626994511     
  0.448228011828223      -0.754622327621565      -0.598343770535552     
 -0.142456263974108      -0.107296725197036       0.863729517075590     
  0.470336427234061      -0.136169342716273       0.678303650682893     
   1.27868030617359       4.673606392004996E-002   1.29721055615383     
  -2.43354898261517      -0.311390508085565       0.647629277331504     
  -2.68177809587656      -0.255064546651853       -2.10981087562965     
  0.929761094346476      -0.141109496720705        4.03040358585222     
 -0.691924180123574      -0.853294506282059        1.15030073233420     
  -1.01388866906372        1.38748390807163      -0.920029449661193     
   1.14120032578611       1.360125044953018E-002  -1.22114421731379     
  0.650009937573555      -6.341761922839653E-003  0.384615070678035     
  -1.15347092430536      -2.032595976626697E-003  -2.40728192303250     
  0.403692189620412      -0.154286650117800       0.405737360605303     
 -8.796380549144207E-002  0.581901154999064       0.163284850699862     
  0.355976028232333      -0.108792105017110       6.294441106064856E-002
 -0.164870868003173        1.20053398497785      -0.194558974815622     
 -0.199821398481514       2.410608900072892E-002 -9.864035290128442E-002
 -0.267015879651963      -0.703119018824653       0.153653275919988     
  0.768336262300444      -0.580613555010319        1.78284718308124     
  0.567007220642860       0.656703821988907       0.308563651431326     
 -0.368282428215716       0.970293645386562       -3.48453753651061     
 -4.138919703078097E-002  0.808868135532755      -0.271026356159805     
   2.23408374616818      -0.395435410913213       0.844012410261891     
 -0.263061994209345        1.08732600867054       -1.45701667174697     
  0.297727049410451       8.412558192850273E-003 -0.209197231838478     
   1.82240951202917      -0.217587189943064       3.757929412707926E-002
 -0.232245553540724        1.53831604881851       6.317913551324195E-003
 -0.875569247441420       -2.60197333067958        1.62710467758235     
   2.12670815252035       9.433064693606642E-002 -0.552062652249452     
 -5.982420528661179E-002  0.585894453227364       0.986543321053457     
  0.487837988624907      -0.260246241337099       0.681802182549488     
 -6.783930680611336E-002  0.596599129781002        1.67345105532492     
 -0.984078728795413      -0.908258127794846       -3.16098526669191     
 -7.974081678448912E-002  -2.02167327465154       4.770504864185150E-002
 -0.149074919518235       0.828372541006834      -0.593641241523475     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.6448780848046        10.4500814988969        28.4390794249848     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.91298734126196       -1.89105805694414        16.1953951003259     
**************************************************
     Configuration num.    763
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.762487600637308E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00993486535468       7.773406488560780E-002  2.609098206847147E-002
  3.474562246588506E-002   7.97590643112477       7.476369795572443E-002
 -2.769950053266267E-002 -3.027586448451057E-002   7.96524415778808     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.367725557566626       0.516331379074624        7.51739200268130     
   4.44174563734421       0.473111483298610        7.47375837095482     
  0.323441214531620        4.67755621159234        7.38369168169363     
   7.97470593612880       0.274071690002322        3.63000381998908     
   4.30392729099067        4.38335309724370        7.60548611858115     
   4.02085783209127       0.646095448875167        3.58046069287596     
  0.303773372798488        4.40596130394060        3.19565337561873     
   4.11752657235357        4.32261171775588        3.32599711509206     
   2.19290365952520        2.37395340879372        1.41320071329992     
   6.46589620782307        2.35371926933086        1.53688469187745     
   2.35198252391077        6.48729066075604        1.65514579104766     
   6.30043647465939        6.37043615505990        1.28007127518514     
   2.06925692884698        2.50460156388002        5.50234847097368     
   6.16175702046187        2.37097556908284        5.58188522157473     
   2.12929830566367        6.40253651199118        5.60843715520718     
   6.03128169398700        6.37374142556910        5.60918564480459     
   1.85479564350351        2.62790860206839        7.52020384821889     
   2.24037920884687       0.428535788595376        1.15386202438070     
  0.409148271034445        2.10158656917520        1.86044484758081     
   6.39026337739976        2.04283297852706        7.44335376138836     
   6.32350305015448       0.209761596999160        1.62338347463267     
   4.18342654903272        2.39586457845051        1.30729415915078     
   2.58525784389637        6.37167125722897        7.47384753844268     
   2.08629220387158        4.42204939345071        1.33985070954081     
  0.306679509012673        6.31834488521463        1.22971675712366     
   5.55403501028787        6.41128671200984        7.65068528767496     
   6.28417334293148        4.36293510927509        1.52697076861637     
   4.02010916732041        6.45704643156278        1.95859125203937     
   2.57865610586431        2.33595312241901        3.69269131724725     
   2.38987385075164       0.422722456979048        5.56429993133435     
   7.96389431423768        2.11087097524630        5.22764349305108     
   5.85358441045331        2.29066165939355        3.44367123643298     
   5.79635211534254       0.498725653196876        5.11666402877955     
   3.97648545264734        2.55675743188165        6.07589808590070     
   1.85771754858125        6.40922986250243        3.50529505974563     
   1.50210432600597        4.42267499282620        5.19929542140274     
  9.672565997627858E-002   6.72334033398871        6.00433440971071     
   7.04057378382497        6.23145190338424        4.08756156194610     
   6.38478503931709        4.59518557995088        6.11150393651584     
   4.13493730535351        5.68756809346941        5.24046760745602     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.711965485782     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.667656211947773      -0.406867160243945      -0.300495739914648     
  -2.33957570472499        1.06804586616689       0.479450165244414     
  0.524127992892925      -0.623448734927357      -0.190141544842395     
  0.314513980746102       0.492693193157149       0.125234741570349     
 -0.968427226444892      -0.569788819628852      -0.751907492599173     
  0.517212961878896       -1.22493975147487      -0.563344097023509     
  8.656063047515564E-002 -7.857372016405142E-002  0.558631721325478     
  0.271792561093652       3.741132190037012E-003  0.627750718027144     
   1.48032239992430      -0.117846776416742       0.524509696974203     
  -1.91009558740479      -0.567805738266816       0.102947006993179     
  -4.08863566482308      -0.123650147626185       -2.39222390961864     
   1.37471143442945      -0.286436023220697        4.19371275107625     
 -0.277645171429162      -0.489117471776940        1.20506827238820     
 -0.671515879147637        1.06001671887982       -1.05807441161412     
  0.962717249474888      -2.921261171176138E-002  -1.16190728023331     
  0.602997184351360      -0.236901499682183       0.389014437956966     
  -1.13222568906455      -0.170419601135493       -2.12052053842344     
  0.610828985976094       0.177051004765250       0.448786682138314     
  -1.02466230616453       0.565140813120173       0.198820286238471     
  0.240317220446074       1.824920403593346E-002   1.00306642208870     
 -0.286622340488236        1.13717623757136      -0.289834683923925     
 -0.431264546496086       0.213356256423544      -0.137679730882108     
 -0.228803466526308      -0.757404157832884      -4.035525211356573E-002
  0.893473154610254      -0.341267130738566        1.74284425360467     
  7.941173053009418E-002  0.290062572356292       0.151445070727345     
 -0.565612688822184       0.808249042147883       -3.37070382536388     
 -0.182127917589318       0.873330911583655      -0.348524504543609     
   3.69609052621987      -0.567473581151147        1.02475622920709     
 -0.292300833255976        1.35181796722358       -1.50853583973326     
  0.114270547120534       0.278893164804062      -1.344669688590790E-002
   1.41876130947695       6.166487998983656E-002  0.196927661163718     
 -0.170799840880942        1.57820580701495       0.692703715012673     
 -0.547202182818397       -2.47328371762564        1.30056755027859     
   2.07755563039077       0.442130001465060      -0.704202910459132     
 -1.740997485670751E-002  0.503668291773533       0.873027146416768     
  0.570940370944776      -0.650621163588373       0.893902446710056     
  0.149940443218828       0.896487179599840        1.92974090233253     
  -1.63409442604771      -0.924494298798444       -2.85895820793212     
 -0.289111790252977       -1.74820051079585      -0.374042065387164     
  0.418471098674366       0.563928021689851      -0.438212430937603     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.6876067216153        3.35125897018265        23.8303014984902     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.01788582695520        1.95090999237581        13.2712024888623     
**************************************************
     Configuration num.    764
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.762487600637308E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01601303022044       7.731653215069273E-002  4.019848756297836E-002
  3.483792190056910E-002   7.98018970616639       5.352589381506866E-002
 -2.773554137577408E-002 -3.031525752990523E-002   7.97560803112519     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.390762531365535       0.522409913884000        7.51222399821095     
   4.43538703377428       0.478492738571093        7.49696418118079     
  0.318574098343496        4.68186255284530        7.34457934288097     
   7.94544201983534       0.267133197512428        3.65576507476259     
   4.32569714661226        4.39479174368036        7.62480871363924     
   4.00839588845775       0.664691774696856        3.57903201862289     
  0.288360205354782        4.40366065414333        3.19300613381998     
   4.10526045099871        4.33401033788936        3.32788746336451     
   2.19575273522305        2.37460323708768        1.44173071292975     
   6.45417545208391        2.36493804688241        1.54932934518706     
   2.34034862727997        6.48048837309368        1.62771935958673     
   6.31003804975669        6.40352349260056        1.28088068852112     
   2.02776747782430        2.47146063274302        5.51621549533090     
   6.15371320334295        2.38879350817016        5.57348252901886     
   2.14989184495056        6.40006630283014        5.58937731312694     
   6.03811030557017        6.37970634209681        5.58760212511063     
   1.80906227173493        2.63930082075640        7.49029276872278     
   2.21212114769448       0.420907354292531        1.15244529206862     
  0.435342717674678        2.13161371898464        1.86769547953912     
   6.43660822326173        2.02281758325574        7.40221937557202     
   6.35288657412406       0.251881520618130        1.64702640478268     
   4.20198407495290        2.36521419753582        1.30026293311611     
   2.61392519280065        6.34113429662450        7.50197101002853     
   2.09247552334152        4.38575535800335        1.39075714254242     
  0.348015499539224        6.37836188403923        1.18752018350195     
   5.62076528501396        6.44870862700336        7.57364243057330     
   6.28284576072867        4.38185598463309        1.52911010191649     
   4.03237421536736        6.48981787159738        1.92734720939866     
   2.57422516913095        2.33021225121141        3.69720355496636     
   2.41290845895569       0.355977309886204        5.55481487902912     
 -6.195063423623214E-003   1.99429502152638        5.16473001519991     
   5.85252246287441        2.28473546869610        3.40852898237031     
   5.73665477126989       0.456384608635931        5.18364958672707     
   3.95915858289126        2.51502264323130        6.12890752039233     
   1.88253306191272        6.43352100856123        3.48500322525641     
   1.49530189014382        4.44619228541753        5.17541922270569     
  8.825016475038461E-002   6.69859355727696        5.99430802766253     
   7.08776834045706        6.20680773636647        4.04113813757510     
   6.36343545006563        4.54459957663361        6.13562789890575     
   4.08904196539387        5.70510542392681        5.18798409385830     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.356995753704     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.264708675167800      -0.520947384359869      -0.130820053136485     
  -2.02204685728250       0.910572814515611       0.340706135282675     
  0.384865093775300      -0.528357430853720       0.198986949889630     
  0.580021631869114       0.484462609767025      -0.228166411475870     
 -0.860157604811529      -0.503126021380255      -0.805012536856764     
  0.673668041677961       -1.62667830868654      -0.534272920323485     
  0.267214360724976      -0.230098669683913       0.286319571987404     
  0.133521204033987       0.126843411900538       0.459119077595322     
   1.51639774714987      -0.198096096277318      -0.168687596618692     
  -1.39322526864181      -0.641032385788092      -0.385188688020174     
  -3.53215151732071       3.817776255528764E-002  -2.21747208795496     
  0.968335925524981      -0.235621100592530        3.16559953508203     
  0.267606067838981      -9.545727332010116E-002   1.00412386795364     
 -0.306539738549743       0.606830664640225      -0.910159527013050     
  0.463374451563543      -0.163022385039824       -1.15552557200094     
  0.436017069609583      -0.437671934444924       0.349064334001668     
 -0.969769666247171      -0.270753850840254       -1.46953456162845     
  0.807457155697144       7.489957475566301E-002  0.511083722490884     
  -1.68925421578600       0.471820119819440       0.206310787700051     
  6.392649110212643E-002  0.111509076725476        1.47577925968062     
 -0.359291108677534       0.876727037321371      -0.366144889115166     
 -0.549478690253058       0.355625286435911      -0.173250976923687     
 -0.240303095600276      -0.757569008707115      -0.211367977861194     
  0.926561770315193       0.194583613323698        1.49782840732492     
 -0.147648794269636      -9.374528252645853E-002  5.614276102083919E-002
 -0.306057439188820       0.578067278361749       -1.84432929261323     
 -0.225865744113249       0.768259336892114      -0.415897089450860     
   3.22239837465803      -0.612965266541332       0.843306981731724     
 -0.307304274529178        1.38131075643785       -1.16704684247770     
  7.312545924808168E-002 -0.300661046712665       0.171665270943366     
  0.880733839795814       0.274096371656192       0.297427763055968     
 -0.157556116388997        1.47798981578131        1.47286714719977     
 -0.188697315168405       -2.01139780502296       0.754700653703211     
   1.72910880904666       0.631463380998508      -0.912512385320715     
 -5.088211937552306E-002  0.461277751474132       0.497951190287992     
  0.721555210245812      -7.099260162442667E-002   1.13854844233282     
  0.925198473084332       0.985796860089627        1.68269344566851     
  -2.01483671578763      -0.683276527612451       -2.37125690278613     
 -0.389194576175659       -1.25618437973206      -0.752550528148906     
  0.413420606438216       0.431168192266908      -0.160041825481769     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.0171326849775       -3.96049250504532        16.1062259317424     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.4931321380575        4.98579978228692        6.99576873937315     
**************************************************
     Configuration num.    765
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.762487600637308E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02238048323016       7.856635528015156E-002  5.554618466161314E-002
  3.492030250032595E-002   7.98478981397689       3.555586877705516E-002
 -2.777943658527898E-002 -3.036323548578794E-002   7.98823049919633     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.415777603128756       0.528246550107437        7.50820639624005     
   4.42499246467992       0.484771971725519        7.52198658183676     
  0.316349372487039        4.68636745963491        7.31178968798099     
   7.91801767470658       0.262862681738764        3.68497150739962     
   4.34596084615282        4.40532593538029        7.64726122638448     
   3.99799385180057       0.682075957471171        3.57952510562103     
  0.273679900744114        4.40057356766476        3.19243239703388     
   4.09379399307780        4.34728709729778        3.33295254851822     
   2.20398496043227        2.37530001343085        1.47067540395117     
   6.43545282625449        2.37451779193194        1.56047799198525     
   2.31578020484174        6.47321997973834        1.59336274331841     
   6.32614119200016        6.43645569415571        1.29732632585744     
   1.98473533236980        2.43980873802649        5.53865414489971     
   6.14594799702371        2.41060308659730        5.56522024985708     
   2.17187537237958        6.40072976122886        5.57013773065198     
   6.04653627078211        6.38501804542073        5.57194652123355     
   1.74573846687582        2.64734865399331        7.44392488351944     
   2.19625359203805       0.424300915521847        1.15613311069988     
  0.434179918193739        2.16401096059845        1.88090714425172     
   6.48503633067979        2.00453267389545        7.39026337971178     
   6.37500635915965       0.302546057135069        1.66458410464309     
   4.20585686071540        2.35134249158497        1.29562207038193     
   2.64466160245192        6.30819945194433        7.53912801526166     
   2.11270938917488        4.35405914378932        1.46900260581986     
  0.386650981814564        6.43938343630347        1.14514462388611     
   5.68138659866315        6.49604450961983        7.47156840125301     
   6.27827841149338        4.41466587604800        1.52634955094416     
   4.09014254867378        6.51127136089965        1.90845135250656     
   2.56062193980385        2.34494035125939        3.68572908977189     
   2.43400050945607       0.287966567517959        5.55499439184560     
  5.113056753034841E-002   1.95875764255262        5.13609126911941     
   5.85177808952740        2.29925211739519        3.40065577426135     
   5.67643394371703       0.388884429143653        5.26830967056894     
   3.95987105815564        2.48781919523233        6.17420580036212     
   1.90340547858379        6.46323487929802        3.47911181974191     
   1.50411075244048        4.47203679345441        5.17580293656704     
  9.239237335686309E-002   6.68332314346184        6.00559223083502     
   7.10666924686797        6.17722824645929        3.98089432915935     
   6.34333342897916        4.47594625955500        6.15328404144935     
   4.05105161542512        5.72907405691968        5.14184452786872     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.311855677362     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.166545450084028      -0.527143394201219       6.578467066146190E-002
  -1.63851931061153       0.661197828665951       0.231353572224138     
  0.156080325798939      -0.560546964444476       0.465282404548708     
  0.840565100990339       0.502726077717252      -0.541226842502788     
 -0.690852346930092      -0.362738154035701      -0.819159446233353     
  0.715762286954451       -1.83685624604026      -0.450344561267687     
  0.603916831285117      -0.627431215311706       0.167401098309674     
  7.447234002506145E-003  0.224724687374865       0.231561217543700     
   1.11665234271954      -0.287645282884405      -0.491155971331283     
 -0.947873911039453      -0.593387074769502      -0.720166257661121     
  -1.67219332258099       0.271139398936141       -1.62051974012790     
  0.300959389067038      -0.138993140786981        1.91408255515181     
  0.978859974352728       0.249524604783054       0.416937278113205     
 -3.912142305249039E-002  9.593887747563193E-002 -0.417605037026401     
  3.608136387590017E-003 -0.550053494482070       -1.16265269870055     
  0.490275770510227      -0.617748056983704       0.174961451916085     
 -0.744993948429244      -0.269223278829996      -0.623295060385049     
  0.946129080562826      -8.354579885538185E-002  0.536013234168411     
  -1.75207226695997       0.376365217029591       0.104337592752346     
 -0.194374513223823       0.248793306152722        1.45356599977574     
 -0.357763752913795       0.651086953705555      -0.340037043470694     
 -0.497127550495024       0.444234935314658      -0.166344517379960     
 -0.247352839915312      -0.734873703292351      -0.246720114128277     
  0.861889800842392       0.707176208382988        1.06755173871829     
 -0.353126784371500      -0.437724035017875       5.747991800073753E-002
 -9.745582302054931E-002  0.258509259061295      -6.622810340869206E-002
 -0.175223361387426       0.392224017002623      -0.439654120896829     
   1.60032598318959      -0.626664036339318       0.503084798186334     
 -0.191621275470453        1.12316234543580      -0.618325499356982     
  9.470023248177596E-002 -0.601262965657546       0.296824643865683     
  0.434526796417336       0.359989271515419       0.349639617335552     
 -0.187780151010420        1.30922178943236        1.98464616138428     
  0.136660640468814       -1.15235358010659       9.155032598170021E-003
   1.08051482950551       0.699708463834528       -1.06802093325761     
 -0.139727886152450       0.447633855322404      -0.115800745053462     
  0.766595026934613       0.479673164922112        1.13551456309593     
   1.77295166203834       0.947748054881399        1.03908706897271     
  -2.42740998764962      -0.161899103096695       -1.48145628261685     
 -0.352517118613053      -0.723131119725860      -0.963424114089099     
 -2.765707438787504E-002  0.434825288753814       0.183482308257454     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.27781650970444       -6.77197885432193        6.55419180773382     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.9645629343350        6.91442369739145        2.70273593431507     
**************************************************
     Configuration num.    766
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.850239581597931E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02724642999697       8.079241588067121E-002  7.225095845126618E-002
  3.499752344996489E-002   7.99072621371063       2.077126786121961E-002
 -2.782904921085124E-002 -3.041746264150272E-002   8.00249706243380     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.440033987388976       0.533200002457669        7.50491457361487     
   4.41035701167235       0.491657425055934        7.54817766341436     
  0.313325771592012        4.69205432023634        7.28374946966188     
   7.89007143190440       0.259854171276891        3.71552422377397     
   4.36449457441066        4.41601977289875        7.67196732235408     
   3.98672302779579       0.697018874095406        3.58159196130280     
  0.262173535857339        4.39517344810225        3.19369054341159     
   4.08087550067093        4.36315494101440        3.34137069115092     
   2.21492849147022        2.37430972210411        1.49817577710606     
   6.40977205910564        2.38302227438686        1.57177726814758     
   2.28242582663165        6.46754166183082        1.55614689653933     
   6.34162167444265        6.46916939794950        1.32746279417829     
   1.94682645832335        2.40985939332873        5.56450395806350     
   6.13735297170082        2.43619828755035        5.55921148918060     
   2.19300775042373        6.40072425163573        5.54971697323310     
   6.05645247275727        6.38886475170043        5.55912377270224     
   1.66947608217410        2.65345831410293        7.38896198539328     
   2.19367462360576       0.434837733232594        1.16885599277428     
  0.405966318728376        2.19938340837931        1.89576320977614     
   6.53132880042023        1.98805663546696        7.40657827348690     
   6.39212591461789       0.361280886754683        1.67992075052221     
   4.19374865141966        2.34690619768886        1.29014397542377     
   2.67482558127669        6.26737959269398        7.57971392595153     
   2.14355565742652        4.33348974274861        1.56770034504580     
  0.413888451967964        6.49856101820929        1.10038978647947     
   5.73761228725199        6.54374071394405        7.37202695785623     
   6.27441794037206        4.46317112182463        1.51913025762940     
   4.17002604199322        6.52360198828471        1.90167152498801     
   2.54185934454719        2.37984285591881        3.66872414259527     
   2.45057186125559       0.220060045294602        5.56151193968533     
  0.120215523585212        1.92751306846406        5.11659922566015     
   5.84974118873311        2.33298799396225        3.42085729359110     
   5.60950514528500       0.305308300559165        5.35497349360780     
   3.97622116422622        2.47414824782372        6.20945898789243     
   1.91888357320716        6.50037518699151        3.47647634206066     
   1.53125337419166        4.50011589083932        5.19904960306947     
  0.112599826790480        6.68466541307271        6.03356543495393     
   7.08712411510933        6.14815400317271        3.90998371990558     
   6.31755408042510        4.39492888585010        6.15790581544394     
   4.02065401278837        5.75992668862772        5.10075878666374     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.791770480078     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.543676943386580      -0.490797910338660       0.279957785002196     
  -1.25442885068063       0.398378119830126       9.360128929115485E-002
 -6.640993576167585E-002 -0.612918811285875       0.585361341051089     
   1.07048797887596       0.499665989435768      -0.756624793693074     
 -0.551724424285558      -0.276814401796764      -0.831698095051023     
  0.566254625142178       -1.88309569447055      -0.277036779028031     
  0.995145713138770       -1.09657466952122       0.260705899280655     
 -4.030831936330963E-002  0.302828635467651       5.942316175299376E-002
  0.355676721784363      -0.319963571284891      -0.528508996901600     
 -0.536678575974560      -0.414003209505717      -0.904374682471654     
  2.654061380055669E-002  0.474181267944250      -0.868158389387428     
 -0.200076928330503       2.896117482969183E-002   1.13568218538322     
   1.83645674483207       0.574367284360369      -0.552874119678549     
  0.115177525485385      -0.454144414452285       0.192918058803734     
 -0.156983707793024       -1.16854127337376       -1.02688244179881     
  0.553021368017109      -0.923352345868004      -0.222402122929686     
 -0.459224627415954      -0.168106034323216       0.391849230897513     
  0.980658030433182      -2.376518394142442E-002  0.455608103951357     
  -1.33207318375409       0.297865303443321      -5.467785535321180E-002
 -0.507523992326403       0.391510042642620        1.13672543444384     
 -0.393031456288096       0.248189278293297      -0.247275417974263     
 -0.238246239583025       0.501082981110280      -0.115164112260242     
 -0.309547227557188      -0.640303880932285      -0.624856972528340     
  0.713640562699767       0.940007458452573       0.511046157107881     
 -0.638575645842393      -0.746109981681652       0.136459987723766     
 -0.172376309825707      -0.133223016757679        1.61492835047260     
 -9.193100241426830E-002 -0.137689746817636      -0.473258874553185     
  0.345245509375178      -0.566867510333967       0.181537038587096     
  3.360682137615056E-002  0.643032415710981      -5.842650091316957E-002
  0.225324101340681       0.301492092380840       0.382125697583786     
 -0.317172671193776       0.325067249441894       0.330021808825765     
 -0.224386797238886        1.09338890771130        2.09655392745193     
  0.455378184404607      -6.407031135380953E-002 -0.833146780635728     
  0.532243305642461       0.664426611204044       -1.06245521872852     
 -0.301192666344639       0.408629720600035      -0.259444220592093     
  0.516647878732408       0.390905252348934       0.828870342426785     
   1.67853543600827       0.736346451164076       0.209991652320728     
  -2.57905331478487       0.465803408448719      -0.652545406080312     
 -0.163132880486705       1.381873257472151E-002  -1.00831417055362     
  6.913120376140922E-002  0.417609298359214       0.511536055790098     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.7958309963394       0.992313666264159      -0.422502267281092     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.92633501290433        8.33263554198618      -0.830302248317180     
**************************************************
     Configuration num.    767
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.850239581597931E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.23993554655430      -4.539208453083582E-003 -0.248843608878780     
  3.429938305146908E-002   7.86056150239408       5.743212020599760E-002
 -2.805200606210859E-002 -3.066115697839387E-002   8.06661033967407     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.94309537115703       0.434641370520481        6.90674605224704     
   3.93589177677230       0.514413855411718        7.13830682309846     
  1.231626874172890E-002   4.55462501431316        7.77973427157378     
   8.07901977805772       0.508573566653108        2.91900100547973     
   4.28417899253308        4.46146581073972        7.08484713235127     
   3.90543548261887       0.372783319130093        3.30969060320425     
  0.246969199888877        4.63598736279785        3.40850579566595     
   3.87897044870489        4.25914531105721        3.23846282841356     
   1.95801263060549        2.45385490564006        1.30174710224895     
   6.06240315564630        2.56188067151198        1.27867243437801     
   2.12568427679122        6.55544994185785        1.32093419362496     
   6.14962885175013        6.56541459542747        1.19353796773036     
   1.95643883143261        2.33605557619561        5.32866829244681     
   6.27379641736369        2.43431761028742        5.17790511374043     
   1.94234934994867        6.53563633791497        5.53026416884329     
   5.87696901557935        6.26602072633420        5.09098961130122     
   1.79202208246043        2.42990793770483        7.41390547295576     
   2.02104042912240       0.454599058010792        1.12692644361791     
   8.07866281538506        2.56284364191470        1.52459211755501     
   6.38546484106479        1.98569996743786        7.38955416872781     
   5.96771489041998       0.583262657507033        1.57635804307583     
   4.08643771675332        2.35812999473711        1.01906727205467     
   2.63290260918921        6.10627579686972        7.45622973778089     
   1.70633568522461        4.45273100112433        1.81206889083546     
  0.385315799226747        6.46581863281721       0.596643444378166     
   5.86442926711821        6.67880022611035        7.19867526065925     
   6.17636660062973        4.78403001497965       0.660429748875087     
   4.00297180123649        6.14179208957050        2.07830767917321     
   2.45496224028859        2.31679840117927        3.25243794392593     
   2.33520626773514       0.630993363813002        5.37573283174399     
   8.17760456413230        1.62313117574223        4.95745508303917     
   5.82378562158014        2.64754076932725        3.37410856823350     
   5.82969493339815       0.400899301448771        4.95289676938215     
   4.14096110382205        2.61295687327862        5.54294815126818     
   1.59003308392358        6.68326403965135        3.19131617690390     
   1.43338042894312        4.24759368941565        5.10615704509075     
  1.622983943425540E-002   6.65533526047095        5.64112821137996     
   6.51838897229914        6.20494224777865        3.04193526376648     
   6.25710620445479        4.48767054649557        5.54391930169743     
   3.78812808321312        6.06323057552952        5.00992018779887     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.613099067428     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.181091206945857       1.968001427527452E-002  0.729359904224785     
   1.47569444882298        1.19451828077650       0.794574263268982     
 -0.525326321159464       -2.02126389306673       -2.06736400139780     
 -0.767282172903536       5.464001293496865E-002  0.827870070614268     
  0.428619762356092      -0.581794040302301       0.545876393366574     
   1.01725295142725       0.555526165163185      -0.224496727892385     
  -3.53220385829012      -0.123483333114515       0.371676552460454     
  0.635641590848855      -0.804078337116006       0.833540489846468     
  0.560991640664974      -0.267547883086803      -0.108295003689747     
  0.132206337376619      -0.610742688167147      -0.276229963930170     
  0.129022069519145       -2.79645630357773       0.512295277926807     
  -1.15184670895631      -6.800139276133821E-002 -0.268404943786949     
 -0.707409611959027        2.84070067399675       0.139389998712581     
  -1.39632820858507      -0.299544127131696       0.673990798839895     
 -0.376634422186268       -1.48742764990926      -0.883230629897463     
   1.74091475028184        1.85021192674777       0.179655744847868     
 -0.456726914504313       0.661487916284219      -0.104829840807947     
  0.693062167675346       0.791695175832482      -0.221646598582687     
 -0.127670117934539      -2.390187192131115E-002 -0.103255329127481     
 -0.798072950045007        1.37090055653182       -1.16070821347279     
  0.379347064279084       -1.18570613372303       8.125703929242756E-002
  0.263110842124283        1.15731464269437      -0.222947430378822     
 -9.070365063380741E-002  0.631691605281018       0.455800044164232     
   1.92289566609262       0.423258214164867       -2.43690805222500     
 -0.654589754047966        1.23839877209931        1.68269835870873     
 -0.756901835326598       0.847499951621373       0.625467117157927     
  0.164420758300809       -2.48966326250175       0.409164473873792     
  -1.11390239608238        1.74258235555090       -1.87031965122534     
 -0.822654644326598      -0.416075820071915       0.193291547610058     
   1.01151664261685       -2.48448229653477       0.219601645980416     
  0.290696163850348        2.05013619983540      -0.778622182082882     
  2.635216194177886E-002  0.690881248501374       -1.34153825362588     
 -0.882666592835503      -0.585997562221291      -0.196801549870873     
 -0.664048048887936       0.307783351903002       0.358929556141835     
  3.889709082681399E-002  0.434908606909025       0.347808825224682     
   1.64399397413857      -0.818005959931878        1.79251662149954     
  0.344266672622778      -0.634643021461266      -0.111666125782060     
  0.703411096096320       4.771504180016033E-002  0.487800351333901     
  0.176631720616550       -1.17453955275236       0.196878193937188     
  0.882511947854113      -5.851842595524000E-002 -5.230784499926969E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.9546672863910        29.6520907358055       -14.3163953147267     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.73819399907950       -6.70094829439320        11.8693775974250     
**************************************************
     Configuration num.    768
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.850239581597931E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.25556697198984      -1.617629679587213E-002 -0.252436504883386     
  3.440290404378587E-002   7.87048359158099       4.010254987965141E-002
 -2.800098649755824E-002 -3.060539202262079E-002   8.05193919829583     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.94807008098342       0.408454811597633        6.89667157306225     
   3.94141572064377       0.504111644097349        7.12738365909897     
  9.400824423068343E-003   4.54791866789401        7.73962263787985     
   8.06732521392138       0.484952005200169        2.91906507813389     
   4.31343266084592        4.45735025584109        7.04864024374054     
   3.91775090201210       0.377260804797699        3.31121967437474     
  0.248225354448647        4.65619342500576        3.37862140624981     
   3.85871809897328        4.26578561290725        3.21362634095936     
   1.95275496087934        2.47230972534047        1.28690660211116     
   6.07435544050349        2.53084146505998        1.28329889285440     
   2.13875389481271        6.55494386946166        1.29634421420878     
   6.13006983358590        6.55926006652831        1.20137793553808     
   1.95363133758700        2.37199522336675        5.33123344995258     
   6.26951243961606        2.45937026376538        5.16415513990358     
   1.94599057617316        6.55296766532922        5.51541796604404     
   5.88570942492092        6.26104713667532        5.05762616926815     
   1.76104893441467        2.43924071780834        7.41413906999763     
   1.97949200177147       0.452057372589825        1.09799443612352     
   8.04980445384119        2.61127437954664        1.50421203089596     
   6.40524770672958        1.98597681663275        7.38909458658775     
   5.99725944523185       0.568817894973456        1.52416042085096     
   4.07519446075054        2.31240631970657       0.976543298702818     
   2.65084090034472        6.10018213004484        7.43083104954713     
   1.75420685564315        4.50682858122680        1.73876568723513     
  0.412956814699355        6.43141323320383       0.526746904905359     
   5.85872553906164        6.60633497614616        7.22421030525700     
   6.21745601000160        4.79505709084758       0.698029764899316     
   4.02483359800453        6.13123585138945        2.03963310488056     
   2.47618200278743        2.32937875564666        3.24223493509106     
   2.30988663689043       0.643842034628494        5.33068888839166     
   8.15875706578055        1.68115064407059        4.96911437008978     
   5.81243337936848        2.66158922939553        3.35214823905480     
   5.77929765030336       0.373671393305679        4.95480761538950     
   4.21527985582027        2.63412120222708        5.54072333210924     
   1.63222406368416        6.66865125994683        3.12869829646484     
   1.51805150576440        4.24218962049698        5.10347163689721     
  2.168154756507649E-002   6.63382370976403        5.61688283708995     
   6.56440018872959        6.19746728846374        3.00766142116490     
   6.28504716880582        4.54147629646347        5.51265724245610     
   3.74770456253147        6.08506157059559        4.96110134349695     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.644486568679     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.125281236407350       0.174324181068970       0.668037397247182     
   1.39939229706988        1.13123417880930       0.709939572215166     
 -0.669096748733228       -2.35493519118328       -2.09800160847582     
 -0.414996314871946       0.244811168987369       0.915046197590378     
  0.338187242066402      -0.335167426471055       0.900511400247255     
  0.734706051282693       0.531726438759944      -0.255688922627915     
  -2.64133577327000      -0.342704384240812       0.488478650260908     
  0.696064992750454      -0.693992811317818       0.877130717232849     
  0.644730979554420      -0.442336225572219      -3.042838839533485E-002
 -0.110702990284039      -0.108800018981193      -0.487861991853150     
  8.698589039790329E-002  -2.74714109628391       3.341360190917307E-002
  -1.13998545152791      -0.317326262898664      -0.748659299712506     
 -0.594876350818729        2.26208496388544       7.270052790894922E-002
  -1.24814199985608      -0.501894963190529       0.753485311845076     
 -0.322032093030549       -1.46832878458641      -0.764364883164941     
   1.37055483146114        2.36837729892895       0.210171195136059     
 -0.389404982398620       0.611864240921971      -0.464300822660094     
  0.600192808287417       0.633153906421918      -0.148322240722602     
  0.303834625942183      -0.230227279942237       0.241781509336901     
 -0.761480242162792        1.30335581611737       -1.24542433375461     
  0.447528961421510       -1.18308787561062       0.489826581636390     
  0.453986561462299        1.11337495710009      -0.124684261360057     
  5.875174875910014E-002  0.783992402304843       0.396068384579277     
   1.30014231670937       1.695749028434617E-002  -1.66696729090143     
 -0.518267871823530        1.84005678529461        1.98552491270090     
 -0.807059532389538        1.38359044845170       3.612048843606067E-002
  6.443204740056674E-002  -2.91080208797498       0.336565670784935     
 -0.965602236665030        1.98373052658217       -1.77731789646115     
 -0.983414895908351      -0.357736208165674       0.120066853954513     
  0.996013098147504       -2.37233477683552       0.392972045510173     
  4.227975945389158E-002   1.56239644534261      -0.993839639870732     
  5.908810187976159E-002  0.468865217280481       -1.37917479356996     
 -0.605996141941585      -0.611340378039990      -0.213839025902766     
 -0.694330522924189       0.152559716821062       0.302756501604380     
 -0.509375782392107       0.672687914693353       0.625261765382853     
  0.921148342009236      -0.248061449680570        1.01409728569605     
  0.248015364552074      -0.326092740873227      -0.274855734684961     
  0.793262664837557       0.263635872965837       0.917305245996619     
  0.236611918409556       -1.86806155056279       0.201800447124638     
   1.46245351533409      -8.981879015174597E-002 -5.734332110380054E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -45.1018718519822        34.3647403665928       -16.7605355955252     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.47933443475424       -5.22606120829979        11.5922356536565     
**************************************************
     Configuration num.    769
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.850239581597931E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.26996079556673      -2.767124024677610E-002 -0.255516431136323     
  3.451520207873960E-002   7.88184018467837       2.205600721426362E-002
 -2.794809004561793E-002 -3.054757560788824E-002   8.03672834081735     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.95410440205777       0.384935190181073        6.88916516255905     
   3.94865363731552       0.497247661421551        7.11616284608558     
  5.451955923700465E-003   4.53821090021386        7.69428543530398     
   8.05344387844848       0.461044723920776        2.92111861511194     
   4.34143949936005        4.45295719960289        7.01192415304614     
   3.92757918997137       0.384087354614058        3.31135812686044     
  0.244373476650762        4.67648662617651        3.34813228098391     
   3.83915435914940        4.27151813477257        3.18840009869575     
   1.95113985650397        2.48940970014105        1.27007559518356     
   6.08652056256569        2.50058691251296        1.28560663301346     
   2.15244297610631        6.54466196168548        1.27066880163466     
   6.10483209757469        6.55633807435795        1.20731291389047     
   1.94829969603558        2.42176908560531        5.33485617287546     
   6.25936772398605        2.48644050711385        5.15288540663386     
   1.95021568389154        6.56410163250432        5.50000719938614     
   5.90090736386999        6.26516375875551        5.02641624417698     
   1.72617410440049        2.45686695808265        7.40878252203153     
   1.94725991813510       0.470282832038637        1.06776256763712     
   8.02192186529379        2.65637955960926        1.48161446369323     
   6.41159534655180        2.00823538972795        7.37314639004389     
   6.03382718276301       0.532267082577910        1.47849620391083     
   4.07839933404067        2.27915020223721       0.930301439799132     
   2.67456975328183        6.11041288798524        7.40932215238217     
   1.82370832290326        4.55147886031312        1.64088373163470     
  0.420885020960281        6.41918715030985       0.485527964827335     
   5.84349836981630        6.55308048464139        7.25153931864521     
   6.25951075261950        4.76559130813556       0.738903231286445     
   4.03580595766224        6.15318295757204        1.97135238363844     
   2.48227808789299        2.33176094636036        3.22759099512446     
   2.30137312570963       0.619537795988727        5.29151024124969     
   8.13570823398364        1.76143358909587        4.97203265058579     
   5.79827532421028        2.68162196311691        3.31029925601479     
   5.72251359518722       0.335523466483292        4.95576609389657     
   4.27836650001549        2.65638480394294        5.54293020094643     
   1.66205313469110        6.66861884111827        3.07561976864498     
   1.61771038905811        4.23946663517896        5.11451711587640     
  3.991593552824028E-002   6.60542512516912        5.59018202008615     
   6.62036519038773        6.19510714435322        2.98034736771203     
   6.31450059278455        4.57033454441602        5.48249104071718     
   3.72270555579411        6.11064965274399        4.90474337881213     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.107784621890     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.051963175683107E-002  0.469918233164260       0.605282641628768     
   1.25175240811094        1.03240477586793       0.700391834545792     
 -0.799829617222980       -2.37024056476712       -1.90569698400798     
 -4.014076564552850E-002  0.441550012630074       0.889380825612264     
  0.234882491134539      -0.105371048383938        1.33612765909431     
  0.351573991747406       0.488980233943098      -0.308490982718157     
  -1.82367665184284      -0.517232173209982       0.405704376423996     
  0.816053384070390      -0.424794161644379       0.715361182924857     
  0.697711611496597      -0.639457974426370       2.914001809062612E-002
 -0.370189470553259       0.389191901508697      -0.765139882043753     
  3.720074438775317E-002  -1.97896129118995      -0.551488847759325     
 -0.997719005821087       -1.20156068477567       -1.20586977849106     
 -0.258421341231149       0.414654076088510       7.039156629048883E-002
  -1.01035078585316      -0.695395283234426       0.719598369921642     
 -5.337702060501395E-002  -1.46704427368348      -0.719075783653668     
   1.02600505119800        2.41326988281420       0.231620322980604     
 -0.357945530709272       0.575511037101269      -0.825240879274357     
  0.509339529857577       2.629977350855274E-002 -5.012565860323170E-002
  0.752703186154839      -0.361433110462451       0.537060739804878     
 -0.560742597776827        1.00761535814190       -1.21746301640770     
  0.512665431803496      -0.743205036863109       0.744179499321164     
  0.574444017210407        1.04216496549762       9.068603083505539E-003
  9.381923216477803E-002  0.831441054010840       0.233916037537287     
  0.594843446270598      -0.374843469882942      -0.752302129268638     
 -0.389915882064912        1.98000661853286        2.03558889042050     
 -0.724987951120716        1.64556045505483      -0.526609212089774     
 -5.396320109102511E-002  -2.50752775181143       0.299364557052593     
 -0.818249873629611        1.78460583687835       -1.34949910591795     
  -1.02990052470730      -0.115419275546652       0.127761958662360     
  0.677447957360970       -1.27610864690774       0.547959534725609     
 -0.141322089143656       0.974494716644706       -1.02470702874910     
  6.935966659384033E-003  0.235958158214273       -1.18900637476588     
 -0.217398682454191      -0.396385338332084      -0.203992653357609     
 -0.737328025632928      -6.798019355620302E-003  6.386481756735446E-002
 -0.913630658645619       0.594406712015665       0.842797854987278     
  0.200368456269674       0.722594249644888       0.263565541137386     
  8.996661547976723E-002 -1.374729422305411E-002 -0.293638440732183     
  0.787571078336884       0.398542925917846        1.28719096844180     
  0.291282873380149       -2.07198585310072       0.160985419488147     
   1.74830919841936      -0.200358181993983       4.357862701752666E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -49.5693962282249        27.9984055013765       -21.0215318564821     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.30612385503414       -3.47500833281043        13.2100106767796     
**************************************************
     Configuration num.    770
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.850239581597931E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.28489085540052      -4.145269250019517E-002 -0.256433247524375     
  3.462517158481793E-002   7.89228623749726       3.527614535998588E-003
 -2.789387468037560E-002 -3.048831760613952E-002   8.02113821778439     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.96184869736239       0.361414076698447        6.88393688248860     
   3.95812194531140       0.491026428643419        7.10589381621156     
  8.028566018652655E-004   4.52543431789722        7.64530950920929     
   8.04007295338399       0.432960383949727        2.92606967643522     
   4.37001898530750        4.44639048898221        6.97876639026960     
   3.93550636580707       0.391837795215147        3.30957563414799     
  0.237574663424404        4.69490199613625        3.31592934266531     
   3.82149127050217        4.27556340108132        3.16479408972078     
   1.95395788757255        2.50026548522460        1.25518096158567     
   6.09667703246438        2.47160377642017        1.28349666782082     
   2.16888279750851        6.52211436721981        1.24433450077071     
   6.07550081593097        6.54615448646000        1.20771974576562     
   1.94217218659603        2.47356365474229        5.33771107321119     
   6.24460740189684        2.51157119447300        5.14663920220249     
   1.95376952058181        6.56617258487051        5.48218186485604     
   5.92108144576498        6.27573235645990        4.99973398526649     
   1.68273235715574        2.48377048202476        7.39494898429655     
   1.92178656068425       0.501984034655535        1.03620379872429     
   8.00276581507434        2.69480166165967        1.46989437104261     
   6.40679351978523        2.04583521202976        7.34464067014781     
   6.08334204614915       0.484810430884565        1.43662426046487     
   4.09961774209658        2.25358985634372       0.884646736612796     
   2.70320912225957        6.13127414617409        7.38871648261454     
   1.90867473519858        4.57847378723039        1.53318623295716     
  0.409735007713315        6.43212762392197       0.470967443241866     
   5.82169734661508        6.52250083793531        7.27299917072096     
   6.29882894804470        4.69802068394891       0.791261919415385     
   4.03769317508852        6.19898215871754        1.88852160004072     
   2.47446614084958        2.32946716540840        3.21055341537352     
   2.30543732837585       0.569979269701056        5.25848036193406     
   8.10785711801461        1.85678639725484        4.96071224123114     
   5.78203095626398        2.70178808519033        3.25453591445869     
   5.66132426580516       0.293556952247924        4.95759507178558     
   4.33351736470919        2.67504364547176        5.55279071845292     
   1.67042257596518        6.68104179998147        3.03452963016654     
   1.71731368878740        4.25545757527004        5.13055584759420     
  6.498571776315841E-002   6.57327555560568        5.55827699409810     
   6.68793559622441        6.19475743894252        2.97495103758093     
   6.35125603965111        4.56676443706525        5.45690564827312     
   3.72442887720740        6.12756256797840        4.84989010524528     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.640462192940     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.068086936764540E-002  0.832886935244654       0.614241109982041     
   1.10017478082068       0.904138751482705       0.740309236572708     
 -0.869110724575912       -2.07041952467513       -1.53914988409213     
  0.347639738855065       0.627240447413054       0.736439731916554     
  0.118970376171271       0.113472396155713        1.74291858171176     
 -6.044605383955456E-002  0.438681497873725      -0.404964089271737     
  -1.38038482138515      -0.676465926007261       0.291718733690417     
  0.974192508704127      -0.159038270064442       0.495077469865409     
  0.668924277435947      -0.813083938071342       1.219357778420180E-003
 -0.509365278063937       0.803244831844893       -1.05682739971608     
 -0.158815707959991      -0.815955367483827       -1.04061030954405     
 -0.631280773289061       -2.28869152339338       -1.23992180780233     
 -6.563841185931446E-002  -1.42711059725327       0.120753135181149     
 -0.670228035046385      -0.816182868290964       0.505394397475382     
  0.470875205811348       -1.57849180902445      -0.832970328317879     
  0.796033282945409        1.71559417727934       0.254996275848011     
 -0.312678730740790       0.521669682713048       -1.03722518091876     
  0.463921760672606      -0.668072548791725       3.068600927074745E-002
   1.16014609243564      -0.500530475370899       0.691227119859646     
 -0.224405512524467       0.569096747645046       -1.11548172355077     
  0.557173418992094      -2.971533894485833E-004  0.864474511541135     
  0.530969453981638       0.944669392900984       0.146108796133713     
  8.411856512359272E-003  0.828014098327621       3.921742202676574E-002
  2.965840473821233E-002 -0.641971869188773       3.568909687560379E-003
 -0.284961475361700        1.56710772802503        1.85507959727312     
 -0.525070355977480        1.57935723282156      -0.929777820394054     
 -0.281668177236312       -1.56962681455195       0.152111893514761     
 -0.662438331307720        1.37864800224610      -0.736629887675210     
 -0.933907074066744       0.162878465198153       0.184912869976855     
  0.283569064033398      -0.232388263156309       0.685885907222930     
 -0.156919883212422       0.354216800294216      -0.925547533288807     
 -0.111799987682130      -9.950535176518855E-003 -0.725058044433916     
  0.223004869032869       0.100552237560580      -0.146773419842095     
 -0.966674349507748      -0.203002567383560      -0.289711062020503     
  -1.04423586034867       0.331348916172100       0.852205630208749     
 -0.260048696876133        1.81714171991576      -0.259890258387729     
 -8.827392309399863E-003  0.315191238988401      -0.152492052874839     
  0.532444088508986       0.565306817008433        1.19496740234633     
  0.270944451215424       -1.70056362472732       0.123632825291853     
   1.56594139285505      -0.278587887354865       0.124140458564993     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -51.8569750021744        16.2249314304672       -25.2604203710549     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.369766440605098      -0.662128435039801        15.8617644843718     
**************************************************
     Configuration num.    771
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.834617291241869E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74243387915087      -0.295548852320851      -5.717992154260452E-002
  3.673101329939005E-002   8.46758072277875       0.124592730561496     
 -2.726198856566143E-002 -2.979765900037442E-002   7.83943359874287     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.34800650232301       0.811319127923931        6.86577851024086     
   5.07218631936456       0.959715300490701        6.29860462859104     
   1.31957904681435        4.70084276628497        6.98382271921810     
   1.34695670444130        1.05972314828591        2.74347472303422     
   5.25208233053276        5.28232368891607        6.52226931846406     
   5.06728830895603       0.447860681013633        2.60183377819207     
   1.26555239754003        4.98489858548305        2.95418380043459     
   5.32305836925102        4.98092359242958        2.80933395581113     
   3.48499400161123        3.07584209807510       0.986627043810414     
   7.05266147285643        2.73457403867076       0.682492693097094     
   3.36130782251584        7.12848674255993       0.801549202039175     
   7.47522789456954        7.14403673210381       0.897445901795237     
   3.26788182781989        3.23888526235740        4.89645860716515     
   7.03258841438276        2.83060442593226        4.70088483611068     
   3.04613494794231        7.10060506154706        4.70885114792061     
   7.48775557612570        7.05505538409214        4.89129084983237     
   2.97984750131803        2.72054774328327        6.71049991822648     
   3.18407103457922        1.07823710805201        1.16531986061337     
   1.35826313123171        3.26965866326239        1.19722815098270     
   7.53339824009254        2.60759816947688        6.67621253202038     
   7.48312802134086       0.541094746214118       0.998832731908975     
   5.32639390387608        2.87386864920175       0.234036433359470     
   3.45388844877427        7.76888872192594        6.86269270425791     
   3.32122336017373        5.13792358599292       0.541528365161966     
   1.51549811078569        7.27701265949956       0.565575751902399     
   7.04446368404035        7.53076978837507        6.67311750842989     
   7.21332606840708        5.31226974792170       0.533261619987041     
   5.27854849151142        7.04619866166204        1.45531350159354     
   3.37502945684540        3.56429871183251        2.79901324406950     
   3.64684565166483       0.636212242698859        4.46408551860110     
   1.45324428905200        2.82066286996778        4.30241110586163     
   6.43007129708283        2.92065165495037        2.58513947924039     
   6.57594700148381        1.16132677662843        4.39199105082283     
   5.14678257078084        3.70068230984324        4.89422474315654     
   2.96909766126444        6.92145988763165        2.67302404129897     
   2.80590900567193        5.44136847113215        5.18836352348657     
   1.35673801462249        8.12427954888531        4.97150888451370     
  2.082164751803750E-002   7.08936430592044        3.05485982407447     
   7.53273924000325        4.85101739363806        4.93233733200881     
   5.54315737258693        6.64200926282928        4.72642833115455     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.882278620702     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.340625959146599       0.262164698039195       8.099663449486838E-002
  0.198945114576588      -0.861201151044801       0.542418280599795     
  2.066007632249329E-002   1.20744788187669       0.334163779757218     
  0.540968443738431      -0.557908567765663       0.667660375978148     
  0.675453074022371       0.890509204777433        1.66543306928719     
  0.671752134180880       0.728222819790942       0.412007578128678     
  0.480552696387003       0.568516380372350      -0.618516112669495     
  0.116485869362319        1.25253476074453      -0.462444220413320     
  -1.30381432832058       8.539711872790681E-002  -1.82815002740723     
   1.26935257401054       7.037117094099271E-002   2.01055823537819     
 -0.108095500319055      -1.449314058496756E-002  0.971269878168939     
  -2.36981048834627       -1.40766524512860       0.248980758976178     
 -0.405425510393872      -0.402214703215654       -2.25065513690359     
   1.12997503765812        2.37380705791695      -0.562692810023208     
   1.90387515592215        3.96897974365421      -0.244414087989152     
  -2.81254386435236      -0.981900251946063      -0.980453008405756     
  0.249815191409471       4.138584076945231E-002  0.176203814777177     
  0.434418079708633       0.894928073089556       0.154448593694907     
 -0.618812858852270      -0.347943934425441      -8.589394568008973E-002
 -0.356538391570244      -0.744600999211806      -0.438596199966472     
 -0.499538378685080        1.04498051862411       2.208305312329387E-002
  -2.27733237966937       4.804024024340186E-002 -0.180612715307814     
   1.09349443474968      -0.427409267302015      -0.512765321156295     
  0.949479268044189       -1.68552976540803      -0.421216912868149     
  0.542406829953843       0.126375039340940      -0.757913206741787     
 -0.268424358246926       0.465344788782531       0.261570715270008     
 -0.192877067626875       -1.39765705458635       9.096399125177169E-002
  0.216431061380552       0.287870505987122       -1.25093418839404     
  0.695481981860402       8.652910344708757E-002  0.842517970849659     
  0.267342114431437      -3.927124476576430E-003 -0.636730526959463     
 -0.854787414495890       0.379471839200016       0.853061604934740     
   1.46550035307268       0.428794266901471      -0.338208679566370     
 -0.263549079944167       -1.94456102768516       0.550002611659988     
 -0.610814713470696       -1.31983296533296       0.731048979803447     
  0.270670064545603      -0.185214493759676        1.78127976261542     
 -0.207260826109331       -2.66312596306645       0.181871853165371     
  0.830356689521358       0.474998549249237       0.267825319568693     
 -0.438916760948568       0.159232817151341      -0.375792441663777     
  0.318312862512321       -1.32741531610625       1.949674367811072E-002
  -1.10158502999302       0.410509698041350      -0.932948482272823     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   36.1210392284200       -11.1459787999779        11.1323321503787     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.7149756969016       -9.93697152923266        1.01826896428271     
**************************************************
     Configuration num.    772
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.834617291241869E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73659115662667      -0.296009227406485      -7.566014463056643E-002
  3.687777960551466E-002   8.48324183021467       0.102045353894112     
 -2.723439607419818E-002 -2.976750009800553E-002   7.83149912602056     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.35293779904690       0.817281196242232        6.84792209123442     
   5.06307273591613       0.996330720186727        6.26500215648228     
   1.34632275070815        4.71795209423885        6.93810036743547     
   1.33819033903325        1.06241684419669        2.72724454753592     
   5.24950210199165        5.29081215880494        6.50292381528189     
   5.05409263911836       0.426512985058484        2.59325809898076     
   1.27709781401352        5.01637513477057        2.93180745624712     
   5.33617693408797        4.99277300968246        2.78907671336700     
   3.50309961584637        3.08133769235774       0.946898537583740     
   7.04731339771573        2.75154684498474       0.643106212559729     
   3.37975059394146        7.13563319043701       0.749387588801209     
   7.45033642287813        7.14437946206852       0.862366018926589     
   3.26953603721434        3.26294177367796        4.86199948676830     
   7.02700036985382        2.84597803116906        4.68406400401036     
   3.03173528774791        7.08425984272256        4.65421562037140     
   7.49254527538051        7.07271558632459        4.83913634691524     
   3.02262088554897        2.72019071167440        6.70172179759482     
   3.18480944375789        1.11372994737456        1.19998872854631     
   1.32901442464115        3.22172021268990        1.20009669339829     
   7.49903460537533        2.68494331401384        6.69130194125460     
   7.48160162224267       0.532924233083641       0.971094106030127     
   5.35735545646452        2.88355538589597       0.243442426725461     
   3.44433221576372        7.83721251459879        6.82281769668063     
   3.26044240226757        5.14719590351444       0.481046566966303     
   1.52929177980098        7.27264465845720       0.569890244853011     
   7.04132174645819        7.57974328873126        6.69285716254292     
   7.16426905401089        5.31089772761220       0.504092320904660     
   5.26983807194204        7.08714516554392        1.44589749893681     
   3.42863848537139        3.53388151689698        2.79744224936700     
   3.69228529077444       0.610080357563494        4.49065159979488     
   1.42348137122465        2.84037803119989        4.25449920977327     
   6.43624039847315        2.88541826285043        2.54356679703602     
   6.56656649189597        1.17001316777427        4.39782333867304     
   5.12921631561665        3.72417963807633        4.86426940309921     
   2.97730668247266        6.84368660613663        2.64476393415640     
   2.79242900440324        5.42127459109096        5.12499514314622     
   1.33365710138165        8.09823130448957        4.93460673644592     
  2.450249025359647E-002   7.09127275686248        3.04099034604544     
   7.53087960905190        4.81090779849509        4.86198091465075     
   5.54576310053290        6.60958547069148        4.66786166280173     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.413688985282     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.213726692445702       0.163735426840572       0.356932837957463     
  0.396411554641683      -0.850090764054572       0.916466706804111     
 -0.402058684095296        1.03336045553203       0.620102007062436     
  0.413139627781613      -0.235428419938419       0.509783006880229     
  0.776759462452144       0.825603940300530        1.48649469790145     
  0.862263465818071        1.35404266967379       0.617750785032700     
  0.459695226402283      -1.523117072760742E-002 -0.902234103460021     
  0.212436727313949       0.899573439216303      -0.489779184657299     
  -1.50976980836156      -9.535024946838025E-002  -1.26371426278298     
   2.04220829644004      -4.270985061535613E-003   3.18403193744856     
 -0.487017182329898       1.565406890495897E-002   1.21922912333247     
  -1.90650559669106       -1.06490769189608       9.339723057485771E-002
 -0.576185938985233      -0.577918636759686       -2.30465148536714     
   1.18282159696339        2.28443636168837      -0.865718599563817     
   2.08701826373895        4.05010333416384      -0.197118741155242     
  -4.09371686831895       -1.36044756066713      -0.354935263328141     
  4.275096279726250E-002  0.103157148226992      -8.538083869171392E-002
  0.467523549022054       0.587260340487825      -5.864027428500834E-002
 -0.355254203150559       3.303048839139609E-002 -0.216193980417422     
  2.347851046567193E-002 -0.992367242690691       -1.51336051708322     
 -0.447062135318422       0.798460576988552       8.241117792599212E-002
  -3.40423543915301       0.208102997011188      -0.642392950704732     
  0.937964995282893      -0.738001820526887      -0.236978906564162     
   1.37924323960286       -1.62416526240297      -0.281418272884484     
  0.218512003711848       0.253776348802694      -0.844873548725013     
 -0.172295911966795       5.815173222679203E-002 -0.627025043652237     
 -7.309832752604702E-002  -1.13598146179781       5.378847026154088E-002
  0.269230697509690      -0.195139807219747       -1.58234270708579     
  0.371701410216052       0.313165392832275       0.510171821992115     
 -0.294760384861544      -3.882491320981986E-002  -1.05844784861534     
 -0.458582485794262       0.288828043375395        1.20507656344810     
   1.30781885189263       0.640810008767266      -7.792005018738835E-002
 -0.163821099927254       -2.00604788453477       0.538003888989279     
 -0.379515784107961       -1.35110763641962       0.878985851159317     
  0.422859632229211       5.022884452960655E-002   1.65597263500828     
 -0.175131362199888       -2.63545670529714       0.361531205778411     
   1.90974411249106        1.11392346053196       0.447843788896644     
 -0.529233796535107       0.222758762463118      -0.624982312755626     
  0.292850492574002      -0.889147138105497       8.920387659895940E-002
 -0.860856143438084       0.526427210493775      -0.596540009966826     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   47.2023464920463       -7.98200684776196        12.8360055849599     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.5739962628980       -5.07864962223939        4.26164488806392     
**************************************************
     Configuration num.    773
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.834617291241869E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73375410125633      -0.295371895094615      -9.367070262671577E-002
  3.702156280578060E-002   8.49915540542652       8.068008876607327E-002
 -2.721060347600363E-002 -2.974149452155858E-002   7.82465734728389     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.36037741401169       0.826711850371016        6.83032845285202     
   5.05702761871673        1.03190158000718        6.23448124370519     
   1.37335068522555        4.73511730288841        6.89619085471802     
   1.33057594179919        1.06555499639010        2.71409078021533     
   5.25060104751311        5.30006882148770        6.48925655520275     
   5.04370352327457       0.405903849495854        2.58667976124001     
   1.28980282811713        5.04787193995712        2.90932724451257     
   5.35236862582931        5.00767500642107        2.76874927151855     
   3.51615785750084        3.08696149002476       0.901210696485730     
   7.05171193189414        2.77056071762525       0.620975250550972     
   3.39930435511975        7.14558822181645       0.703968779835741     
   7.42132885083003        7.14038026131367       0.828664350735605     
   3.26708316025185        3.28857054762211        4.82094929039963     
   7.02764281357272        2.87244442846107        4.66417937137676     
   3.02442870139615        7.08759473989228        4.60170277980198     
   7.48478834093040        7.08391379056144        4.78420634587626     
   3.06908841659913        2.72176929494152        6.68971012366640     
   3.19526347034500        1.14914883038051        1.23300219366123     
   1.28441079273994        3.17552503892655        1.20063021880458     
   7.46391774731888        2.74597746381423        6.69139883086416     
   7.47811694254733       0.540028539315290       0.946448848149087     
   5.35022185420812        2.89204889915611       0.235675897853367     
   3.44260772607212        7.89859206626901        6.78356239480567     
   3.21982369804755        5.14578334483374       0.417931026137556     
   1.54205425914477        7.27014324208938       0.560883590848681     
   7.04311396667392        7.62779558008859        6.70303580378270     
   7.11343939937505        5.29865655412805       0.479754299447661     
   5.27115011983944        7.12249523932778        1.40336783862405     
   3.48759761012140        3.50394330586206        2.80747450419341     
   3.73193319370870       0.584644364523253        4.50670270133904     
   1.38970209653939        2.86322404021688        4.22416677085626     
   6.46677971463777        2.86313053762872        2.50359583761578     
   6.55631624016416        1.15003947134197        4.41146169314573     
   5.11257522549250        3.73101526549135        4.84633430384516     
   2.99483133757099        6.77026140335408        2.64449619412293     
   2.77462331227367        5.37082745132502        5.06873213423929     
   1.33632641471040        8.08086365462426        4.90096265047907     
   7.75400874988773        6.80960199603752        2.92617169293927     
   7.53687617953975        4.77232291026553        4.79779747995091     
   5.53831857309107        6.58653175432296        4.60449465556856     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.347213614004     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.033784583283998E-002  9.788941874315918E-002  0.537790369286541     
  0.709990755246800      -0.683812267417996        1.33956072275400     
 -0.904463049719982       0.770631388013097       0.693878279125498     
  0.233927694693970       0.103109070336937       0.410590141027412     
  0.749723461240685       0.614040284734203        1.26284992348121     
   1.11981567600658        1.89601685461694       0.811748847966603     
  0.386820307902652      -0.627679904640360       -1.07126283670168     
  0.153390560186582       0.442670109009224      -0.519551654770267     
  -1.54955880621476      -0.257109704674749      -0.646752239071493     
   1.73945309186219      -9.013774702482270E-002   3.66101931892266     
 -0.854356226283447      -1.537276852901918E-002   1.27774769691055     
  -1.37959280694392      -0.508152795212285      -5.490194968365623E-002
 -0.660292996181360      -0.770927919639064       -2.18614838779343     
  0.983196184647455        1.27250375380331       -1.10921296497183     
   2.14031555264794        2.95748585624978       0.289534806806095     
  -4.30988202102522       -1.17476438946584       9.734243071474284E-002
 -0.311478116451522       0.131578471714032      -0.303731182644928     
  0.394865700302726       0.289390581909104      -0.250922543318014     
  2.973673998171255E-002  0.403863125622425      -0.283903472477835     
  0.365387734421070       -1.01970599725894       -2.33218290202330     
 -0.407102323051790       0.299919042950202       0.125748030583838     
  -3.17547399384287       0.308831239303527      -0.679102240432822     
  0.757501003698108       -1.05423781117413       0.100402205391184     
   1.73914994638973       -1.40413125175889       2.536958288751908E-002
 -8.154700824007634E-002  0.301826170721924      -0.767430482674035     
 -0.146908284982185      -0.369893122144773       -1.17683132256112     
  7.551181903800935E-002 -0.779191526371045       5.444544389828427E-002
  0.237722867222578      -0.582232674095180       -1.70743089971827     
  8.167647989242885E-002  0.477924682032411      -1.384616528324106E-002
 -0.790613588241372      -0.116406698769008       -1.51822231846064     
 -7.621827031282080E-002  0.154810596969933        1.34609227852311     
   1.04408782172941       0.784235120889087       0.305413232212543     
  0.150775450660148       -1.30689955388830       0.430171322926133     
 -6.269780616359982E-002  -1.22749109053168       0.947045727439930     
  0.632836310859778       0.347167782222496        1.10320542814994     
  3.139565020455404E-002  -1.44806478635441       0.245531654214961     
   1.85702800917571        1.28578519580924       0.571185160165055     
 -0.581005168421586       0.203096508039247      -0.856971504202964     
  0.173832765528815      -0.322982469104870       0.104043764933521     
 -0.558414396155046       0.610082785771741      -0.257125650542626     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   52.9642855383030       -15.3376526801928        15.3986471139879     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.5466135545329       0.794565940973016        5.78997379993570     
**************************************************
     Configuration num.    774
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.834617291241869E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73572286701307      -0.293872507716788      -0.111421908110124     
  3.716397940751651E-002   8.51503534642141       5.966704374540641E-002
 -2.719105448821321E-002 -2.972012725884885E-002   7.81903585744951     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.36985948966763       0.837588120031891        6.81312116723126     
   5.05511444977195        1.06558690783545        6.20856759678685     
   1.39970056083747        4.75412854088991        6.85526224984950     
   1.32402308316174        1.07006979973829        2.70307729402771     
   5.25621456943155        5.31025867473084        6.47934451213065     
   5.03799638162799       0.386733441202945        2.58212043457390     
   1.30438901664658        5.07841600242318        2.88658605752504     
   5.37208056497287        5.02336812155497        2.74862139080950     
   3.52525242977076        3.09511296458423       0.855623563869009     
   7.06625842635838        2.79020247317734       0.616454237646780     
   3.41593468457655        7.15812195005828       0.663767426576667     
   7.39056257059560        7.13325453224034       0.794320031393296     
   3.26299584306189        3.30991503959566        4.77026563283586     
   7.03792496145927        2.90800820864167        4.63599814618438     
   3.02488968451890        7.10622475420509        4.55310086918103     
   7.46425994322233        7.09335692842548        4.72875347991585     
   3.11618895528028        2.72886786967153        6.68058822459483     
   3.21539472297102        1.17932646701138        1.26310069912790     
   1.23416549586418        3.13591805134240        1.19633614321895     
   7.43756139500146        2.79359350371711        6.65867555034667     
   7.47362225753652       0.553913704270319       0.923450964953755     
   5.31360603683076        2.90121438517370       0.215901164471141     
   3.45144722320147        7.94598141164360        6.75386267401645     
   3.20832239427215        5.13005047475450       0.356355079469058     
   1.55047536216398        7.26819158753794       0.539720795012914     
   7.05047222276478        7.66890762179875        6.69496483035203     
   7.06719988798624        5.27886994385216       0.454677082979186     
   5.28130852190171        7.15123750316187        1.33628101649478     
   3.54925068947085        3.48174075122678        2.81477593607652     
   3.75677815700746       0.556851119477140        4.50557149983467     
   1.35791918240717        2.88877520584095        4.21514196957141     
   6.52518294348283        2.85151841526737        2.46534723316457     
   6.55191744349478        1.10780504525134        4.43508526849085     
   5.10143619796681        3.71899780300750        4.84583105018671     
   3.02412654645291        6.70459909363784        2.66172708672297     
   2.75967975310588        5.30936426738993        5.01818627171764     
   1.36953081340918        8.07307476513602        4.87359793818676     
   7.74087564775008        6.83012611057669        2.87298560689712     
   7.54957883791989        4.74239235154609        4.73949217005279     
   5.52379941352142        6.58006773197536        4.53603418530839     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.559198388364     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.102857118362400       6.887985681033444E-002  0.616667264201102     
  0.974088643281475      -0.474759674867967        1.67140599027145     
  -1.37863131967165       0.481199140135218       0.649664289896580     
  8.570116800984309E-002  0.335965771872682       0.402563645195993     
  0.623642363203762       0.338579135591164        1.04023163804539     
   1.35100491931171        2.19699699177619       0.898376081086287     
  0.264100004568092       -1.09139672678824       -1.12395992867982     
  2.185286110318783E-002  5.570311017892340E-002 -0.570110261921571     
  -1.51269457376909      -0.387742031538713      -0.181754224373384     
  0.699165678028230      -0.142657297682772        2.87123350079463     
  -1.11595286393397      -9.940192739947877E-002   1.21747263219944     
 -0.868820593432899       7.667263780459328E-002 -0.207933025672322     
 -0.620892296458325       -1.02564310783279       -1.74843144096683     
  0.645044121265438      -0.152478063428206       -1.11789355841735     
   2.21848252810506        1.66890623886613       0.934604009024371     
  -3.32903050926206      -0.463624759639086       0.375810617677315     
 -0.803373244244349       6.059827194748336E-002 -0.578094859401482     
  0.212856807500323       3.649262964495297E-002 -0.380804791504030     
  0.625631669033634       0.711932276532532      -0.290956788674462     
  0.473942058912583      -0.947422724904071       -2.10608539652059     
 -0.375171800743457      -0.176022107631781       0.150916965812361     
  -1.80820791150757       0.351153075453501      -0.408650562812140     
  0.598131955642428       -1.27517354342719       0.316792743046392     
   1.98576114490184       -1.03155013624258       0.390905132405255     
 -0.257804075203855       0.266439432389346      -0.604853294715515     
 -0.163778353255856      -0.759527882030393       -1.48470599891149     
  0.228215026542717      -0.453578458404798       8.297958881908296E-002
  0.129629432216426      -0.813364671239152       -1.62181731182084     
 -0.224911060237812       0.559399859679878      -0.511664934445246     
  -1.08552617826120      -0.167128448143909       -1.82241054504732     
  0.270637824003144      -3.771554908097245E-002   1.18359793006194     
  0.662805405001238       0.868041197986357       0.761467703895182     
  0.520647521502580      -0.375131690074593       0.110437054171358     
  0.324345989325231      -0.962710631711648       0.828894976097290     
  0.805753764676607       0.633097415855741       0.286067286984123     
  0.223108006257508       2.762568491198002E-002  0.115948241522641     
  0.479230622090939       0.954648286521084       0.574045271291192     
 -0.554263195797777       0.135893755421600      -0.848479232023262     
  2.694070157466451E-002  0.402864020332276       4.890482076740794E-002
 -0.242465807291251       0.638832568272288       7.548660630583125E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   50.8820327818616       -27.5368596591701        18.4985398799463     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.4620539070711        7.26716945036487        6.90197379363603     
**************************************************
     Configuration num.    775
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.834617291241869E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74132747432024      -0.294667493439329      -0.130734089385572     
  3.730348775240749E-002   8.53014370240658       3.851586918885604E-002
 -2.717534113397803E-002 -2.970295238679735E-002   7.81451733910682     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.37931014545966       0.847436256174085        6.79688355312836     
   5.05597213849421        1.09577023909504        6.18615829469864     
   1.42534181535810        4.77387076855185        6.81560977279734     
   1.31834425764167        1.07500474025218        2.69401282953155     
   5.26534359720600        5.31900228770019        6.47015691629363     
   5.03758224314416       0.368240878817797        2.57794012919822     
   1.32004017484730        5.10613032591152        2.86083751550927     
   5.39411066783249        5.03691911118880        2.72667904499578     
   3.52731045913757        3.10005605678024       0.810036948417510     
   7.08740620275871        2.80621378974003       0.622768031357783     
   3.42886780652279        7.16819307352550       0.629209978536052     
   7.36151992644432        7.12440724840509       0.756366961033180     
   3.25531927778001        3.32256645281901        4.70959768845768     
   7.05522258976998        2.94130276231637        4.60116048446206     
   3.03320007036083        7.13191049297702        4.50929280199797     
   7.43653559079130        7.09649710794605        4.67543446644599     
   3.15132730552183        2.73911586458789        6.66656089257905     
   3.23952587529334        1.20432391702896        1.28305308408857     
   1.18673879728474        3.10601293516843        1.18341579466197     
   7.42001329988341        2.82333677589032        6.59523487259599     
   7.46619658911114       0.567415875801518       0.897774421677140     
   5.26248544949890        2.91163333333240       0.187494411099350     
   3.47373870868646        7.97102693403553        6.73150943786168     
   3.23200627050860        5.10569733627636       0.300153594777595     
   1.54885422585525        7.27021034247976       0.508688512462074     
   7.05443801556894        7.69614522513542        6.66476794690228     
   7.02344745996131        5.25292669738070       0.428527071473791     
   5.29720190128053        7.16852763737707        1.24690813634692     
   3.61043090956300        3.46197913786616        2.80538063777868     
   3.76587026925091       0.526141010746632        4.48018444483877     
   1.32916835545624        2.91259876108018        4.21907001093738     
   6.59738457107722        2.85081927984729        2.43558068484277     
   6.55532065371149        1.05979296717430        4.46153469657941     
   5.10266677022350        3.68774978550550        4.85682035308119     
   3.06911941716552        6.64656899117755        2.68048552744734     
   2.74958799841259        5.26222790007669        4.97134200215208     
   1.41303939470586        8.07620440227133        4.85543589879686     
   7.71924164600515        6.85357438338072        2.80409550571835     
   7.56953192079078        4.72166940396155        4.68039401778368     
   5.51314419924205        6.58334733270885        4.46938574656079     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.664125887735     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.262054369732624       1.037557865908959E-002  0.641355033025962     
   1.09196205451102      -0.333985759054167        1.80131653645744     
  -1.71030939910157       0.236357909771916       0.597290838384898     
 -3.377642388712369E-002  0.440309844751054       0.399623742744262     
  0.460047745490633       4.906269408851462E-002  0.873665063492801     
   1.55863096772377        2.19281920237824       0.791618070767916     
  0.112990020775477       -1.29725219334501       -1.10107092913736     
 -0.136802254205953      -0.220902064974292      -0.669204138026695     
  -1.48234568931040      -0.432156666267651       0.195893505875635     
 -0.495039601159308      -0.166857406309562        1.22164894624559     
  -1.24697743882800      -0.169405553723665        1.08065349718722     
 -0.489918712730977       0.532349130329231      -0.388289601898958     
 -0.372873824188388       -1.25219602429505       -1.12254236752288     
  0.278010450763409       -1.36420404201531      -0.946223596202531     
   2.28842031464383       0.840880771419883        1.52290517577736     
  -2.09690935473597       0.279527291466694       0.524624332679561     
  -1.32067667698444      -8.065628263459443E-002 -0.847934452873545     
 -2.269006893844255E-002 -0.148902630409460      -0.449965759156835     
   1.40965910704786       0.930121541296871      -0.224262387833866     
  0.455034740180447      -0.841007795817446       -1.10187426774600     
 -0.339741429636209      -0.470794505812343       0.178427587064584     
 -9.876191523905037E-002  0.330811514065032      -5.633249223088526E-002
  0.451767450221190       -1.30436952172275       0.369621205671731     
   1.92186577141510      -0.679029085449276       0.642868433105018     
 -0.204951336410337       0.146146617301778      -0.412279320898648     
 -0.162181773496335       -1.04438030771942       -1.60008833302068     
  0.426995209949428      -0.238885823226052       0.133294670745060     
 -6.432401964300666E-002 -0.805804500066143       -1.28903640894173     
 -0.484942962129393       0.591712361254500      -0.864094768567468     
  -1.12860588192475      -0.108892856729123       -1.81108268410340     
  0.630524045924387      -0.240379059200964       0.832548920149369     
  0.258973928255943       0.878594092279501        1.22751932978495     
  0.765002835512529       0.255819006642354      -0.360582315637172     
  0.489071464035589      -0.665839541322316       0.565815489363106     
  0.867130209381032       0.809375401643670      -0.625215644727881     
  0.304070932017591        1.01060192205245       0.105296137886331     
  -1.08189208363452       0.533085116825837       0.441796097529548     
 -0.411418363499434       2.901297771930293E-002 -0.573979006873097     
 -6.698396713794066E-002   1.17563032558170      -2.689762510908739E-002
 -4.369706482262119E-002  0.621853061650557       0.330831036995359     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   47.0037258588604       -37.5769792437687        20.8393169151842     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.12118972554038        12.9251871896803        6.65068258495812     
**************************************************
     Configuration num.    776
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.924477662104937E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74878085423006      -0.295495281173852      -0.147819656923923     
  3.742795662652467E-002   8.54352679740707       1.952245286481274E-002
 -2.716355849444475E-002 -2.969007382975270E-002   7.81112913358490     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.38768945978515       0.855656068015662        6.78403418887769     
   5.05878024823949        1.12411532249427        6.16861968640827     
   1.44813252478023        4.79300864778537        6.77980456315662     
   1.31303739340069        1.07942958041004        2.68769094570543     
   5.27685335356628        5.32670373459423        6.46493102957734     
   5.04069978924341       0.352498800312092        2.57760489257604     
   1.33444265832965        5.12997135848469        2.83693362810138     
   5.41633511767345        5.04802906325184        2.70803394253350     
   3.52335864736996        3.10283223802593       0.767573340821560     
   7.10500159319982        2.81803932738725       0.637550251988300     
   3.43817699700876        7.17289479041454       0.604297706402470     
   7.33130188194958        7.11448061869228       0.720073307710449     
   3.24719248465976        3.32865574834145        4.64643733321573     
   7.07355152338334        2.96638032859929        4.56870744303669     
   3.04874238381913        7.15976073209564        4.47488605850631     
   7.40174696683499        7.09646595094023        4.62691488941045     
   3.16908432593446        2.74814062307582        6.64095047755158     
   3.26349032193450        1.22254270858286        1.29409508539301     
   1.16080705846112        3.08412327080915        1.16849118976345     
   7.41377418449054        2.83394993453465        6.52619313993792     
   7.46193668813548       0.573521511996709       0.879509701603705     
   5.22136146850934        2.92301073299253       0.155403020615215     
   3.50338227704087        7.97523982459638        6.71774291897993     
   3.28229329367185        5.07538716553276       0.260860527031544     
   1.54427009976160        7.27208754489696       0.472279586633909     
   7.06005223507085        7.70099678751326        6.61324065794864     
   6.98745948105728        5.21927596892369       0.405085589979742     
   5.31250741271775        7.17255920303304        1.14421275775095     
   3.66233595950159        3.44616159309620        2.78698235126920     
   3.75343238458607       0.494058920446152        4.43468532535799     
   1.30678333438373        2.92953324370691        4.23408171581380     
   6.67688593254432        2.86438568107287        2.42074940647968     
   6.57660504743182        1.02304436660462        4.48591860358710     
   5.11239388824699        3.64461651852513        4.88399654701812     
   3.13117962044014        6.59755157168298        2.69141523939658     
   2.74696172738469        5.23890340886066        4.92441092499467     
   1.44881176247079        8.07637894895237        4.84437116170628     
   7.69421538969371        6.87725711818427        2.73286069888051     
   7.59316426395285        4.72437988758072        4.62634415688258     
   5.50073524892790        6.59654794834100        4.41375376610184     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.682166596038     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.447194718053747      -0.151621954025986       0.593162272453472     
   1.06533413739211      -0.354640999206066        1.72308727457363     
  -1.80618931812399       8.396869993059482E-002  0.556656174900800     
 -0.107059632746627       0.428356536244038       0.425670410199482     
  0.319140304983040      -0.117163632620204       0.754153199107622     
   1.71963282794923        1.90094051602563       0.457513280586423     
  1.576657719216450E-002  -1.25138474967235       -1.02591304203847     
 -0.296832907776713      -0.332775119838458      -0.796837555424344     
  -1.43874865091364      -0.446330060265341       0.496209396624042     
  -1.20326441598232      -0.154451615035140      -0.433695272187868     
  -1.27764637521560      -0.218067952660091       0.941532654091620     
 -0.102647273628306       0.803667024550617      -0.630586179907679     
 -7.772880746491274E-002  -1.35713819570901      -0.441615725102640     
  4.862303916819112E-002  -1.98922229366241      -0.718282811447015     
   2.21127577001189       0.402584992837942        1.90750278168806     
  -1.03856923029134       0.785254842374565       0.661187323537341     
  -1.70823078303093      -0.241223502661856      -0.935209007809787     
 -0.195910248444959      -0.247042435643117      -0.505875672151310     
   2.10079243281825        1.04719438158377      -0.176407797858387     
  0.467770271831666      -0.703355289357687      -0.105645627666168     
 -0.364094771020958      -0.600574985578460       0.134299615769535     
   1.07520882303618       0.249963700045859       0.257887244219471     
  0.361724072121713       -1.12990500809289       0.268793598109982     
   1.54818865485399      -0.422643970119787       0.674315454250158     
 -5.081265419269787E-002 -2.107934446137097E-002 -0.220478870738902     
 -0.178246996605533       -1.15678464921941       -1.51560716107217     
  0.640149702061647      -6.308122148118382E-002  0.215327517494364     
 -0.311965408163880      -0.584357546010211      -0.762516339295502     
 -0.605813881348838       0.586377341296652       -1.14280052682247     
 -0.928380000458334       4.979501910047091E-002  -1.49559857227662     
  0.960161150943763      -0.385402149946762       0.442524975298122     
 -0.147712896757314       0.840791973979177        1.71191711719782     
  0.742265287831245       0.543121159818322      -0.791443007129021     
  0.462136511884159      -0.423779377947189       0.172871028042013     
  0.794397345088786       0.858442830137015       -1.40438609621835     
  0.280256344853002        1.49206433542448       0.221982875912150     
  -2.06904574335715       0.216852954387636       0.286622958327605     
 -0.254932344436261      -9.370336392680577E-002 -0.196292101648305     
 -0.171530865365921        1.58244186913259      -5.289907095146950E-002
 -9.065811186317285E-003  0.579947176153929       0.475967846690326     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   43.6866104274720       -47.1859903759348        23.0378784897007     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.91019221347935        16.5825965561978        5.00253023524430     
**************************************************
     Configuration num.    777
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.924477662104937E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.75708340941919      -0.298233713859609      -0.164582587752714     
  3.754668316803788E-002   8.55679472463219       2.042210247666494E-003
 -2.715750649457676E-002 -2.968345892607524E-002   7.80938882579331     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.39438593216338       0.862105772084706        6.77384818171521     
   5.06439975034673        1.14974740361988        6.15528322867255     
   1.46654926755312        4.81061526157752        6.74784136199098     
   1.30748365161769        1.08435285363777        2.68220454219008     
   5.28825171003827        5.33349026503075        6.46198318297148     
   5.04697741225515       0.337979593197315        2.57944286128077     
   1.34869831136472        5.15050515153999        2.81408900210249     
   5.43905563335796        5.05586545165778        2.68955790974880     
   3.51093780056949        3.10284757164766       0.727821153822611     
   7.11728433909306        2.82584530737233       0.651253936516365     
   3.44305384590327        7.17513491015386       0.586568514822818     
   7.30139249036455        7.10601954772661       0.684485233615038     
   3.24154647718981        3.32843543949860        4.58214830739373     
   7.09631863014486        2.98307867042970        4.53639195251698     
   3.07030886141696        7.18738706702001        4.44806107499716     
   7.36406730705467        7.09751407467830        4.58680357685773     
   3.15931302495935        2.75436357313587        6.59816168309558     
   3.28248090796103        1.23644477337661        1.30020882677737     
   1.17148514081790        3.07437494599811        1.14885482129576     
   7.41760142761068        2.83132628672004        6.46272101538119     
   7.45929234245374       0.570080116498857       0.862040511327183     
   5.21029779464389        2.93491209818411       0.126460707162613     
   3.54253232812326        7.95643196968462        6.70847571783099     
   3.35391023277977        5.04421032734926       0.234044025217397     
   1.53979120474210        7.27511267120932       0.432483977677171     
   7.07031461573027        7.67773511357149        6.53970585057633     
   6.96195396732509        5.18550564364901       0.390817933075707     
   5.32967810312914        7.16573449623662        1.03275822707643     
   3.70451566702779        3.43704161221879        2.75383569812984     
   3.72115920964444       0.459895863585732        4.36918635299055     
   1.30062263187751        2.93592654148055        4.25524472770608     
   6.75140597249824        2.88925285907454        2.42974695927768     
   6.61177989488810       0.994651233393698        4.49723314161330     
   5.13133359537460        3.59385698244854        4.92086199515332     
   3.20605894347378        6.56157897612729        2.68622615818999     
   2.74839115453732        5.24230188535430        4.87714325549372     
   1.45976471289381        8.06847895432811        4.84142494883864     
   7.66536067626066        6.90206030325870        2.65727830696714     
   7.62207151374425        4.74984924210387        4.57848772608237     
   5.48233179335848        6.61632270976496        4.36987649870824     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.947849834112     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.608838822642087      -0.300888853412428       0.526862204054053     
  0.974550056364096      -0.372449981997560        1.52869920264240     
  -1.64150013104035      -2.492703740411146E-002  0.563604161892193     
 -0.110008670433645       0.370717641761027       0.433380580169378     
  0.214065513865948      -0.218422575477682       0.676375939688419     
   1.82733298977335        1.54798304276776      -7.983011266390831E-002
 -1.451296539703599E-002  -1.09173293941458      -0.955607578901961     
 -0.448284567452348      -0.393442705499384      -0.946022234117685     
  -1.23619979220718      -0.436758062580589       0.620922213911427     
  -1.28371688336603      -0.119380741455685       -1.47765184692438     
  -1.16883631946319      -0.292528900173619       0.837103853243979     
  0.343325543315940       0.903543365438613      -0.925566847133443     
  0.223558753286188       -1.27646686120116       0.208831266805051     
 -7.213325973885257E-002  -2.09615590157050      -0.501408741730146     
   1.84477520712992       9.819925809864788E-002   1.99482026040910     
 -0.267755880073977       0.994489757635457       0.647247888320528     
  -1.74384671439951      -0.418323490039212      -0.838034515326806     
 -0.300292105644159      -0.439019178936745      -0.546381163290585     
   2.17008996631967        1.07091403387143      -0.177073685547652     
  0.532625114676787      -0.564387700745360       0.544159352840297     
 -0.400872912480153      -0.587809040505474       2.293560976918487E-002
   1.44570806856084       6.945231252650753E-002  0.458718506781526     
  0.264358757838069      -0.798042706450617      -1.380970952580586E-002
  0.935413208410405      -0.106036000953216       0.506722476225649     
  6.114490055345016E-002 -0.175838301773453      -3.416567786676881E-002
 -0.227061835593066       -1.11912295124013       -1.19769491758592     
  0.863590498028291       7.825326220514062E-002  0.293540950899866     
 -0.614347799759503      -0.272944110223735      -0.198188213409201     
 -0.611029312324041       0.599524874756915       -1.14392471969380     
 -0.658610646413673       0.278586761073528      -0.942260232200666     
   1.13347665716899      -0.420184644222140       8.467297386458450E-002
 -0.354255863454696       0.773447347145912        1.88978786205865     
  0.516510961348567       0.677691356776598       -1.01278464750860     
  0.268212386763612      -0.235058746082788      -0.280548697414811     
  0.563808974099739       0.902250517040323       -1.79041763540843     
  0.255625301390519        1.60591523854423       0.365966675648872     
  -2.22236790627537      -3.383537273693010E-002  9.578738209094606E-002
 -0.106720685995527      -0.209895639656152       0.292936141605306     
 -0.309855154016605        1.48430779754181      -4.622555988280637E-002
 -4.182874617486228E-002  0.541374580920511       0.532949955240126     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   33.9640071290104       -59.3541263190358        19.2738769353172     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.78512615416831        17.4983838968550        3.32097181929280     
**************************************************
     Configuration num.    778
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.924477662104937E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76812535300545      -0.299256509229114      -0.183948377722659     
  3.767378055756211E-002   8.57087741947773      -1.682353186900138E-002
 -2.715506797223919E-002 -2.968079359383631E-002   7.80868760644247     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.39859265110856       0.868912431519270        6.76496970316210     
   5.07255872166026        1.17703275809049        6.14346886848459     
   1.48245263513772        4.82984830378056        6.71642500212322     
   1.30203222828479        1.08933919840081        2.67671217920194     
   5.30278860885636        5.34091495195259        6.45634272665088     
   5.05855905975859       0.326646674280119        2.57886849912419     
   1.36400552371155        5.17033990154408        2.78830043196256     
   5.46266690996253        5.06656424296128        2.66708297081294     
   3.49398811787303        3.10222921997925       0.687282688265694     
   7.12420955059729        2.83568104900654       0.654862762898692     
   3.44304998367715        7.17544752833766       0.573012594866574     
   7.27816209935566        7.10342569157502       0.642006977301495     
   3.23841358195094        3.32340095931920        4.51625283686911     
   7.12447438858641        2.99032616000077        4.50098010108535     
   3.09913431113426        7.21563299801221        4.42798867162199     
   7.32934096095350        7.10191261223884        4.54997944339349     
   3.11960613823827        2.75918363812908        6.53933073507149     
   3.29649992951009        1.24156761094139        1.29224055557837     
   1.21334794934971        3.08222605159144        1.12612828888261     
   7.43769837197544        2.82381230959506        6.40719079249321     
   7.45636987627855       0.561145248177051       0.836163513039069     
   5.23220574789627        2.94467130032431       0.104754007650142     
   3.58736579088857        7.92870396169810        6.69172646726236     
   3.44178130805593        5.01444887928691       0.210561861933455     
   1.53258927464084        7.27630854673972       0.389856735484956     
   7.08082585125622        7.63911959819610        6.45111519898416     
   6.95142203996922        5.15009478516733       0.372459884045458     
   5.34435811789477        7.16019397551357       0.914488132635569     
   3.73578329479463        3.43469586144738        2.69981820056126     
   3.67986945780185       0.427710010799624        4.29110261977320     
   1.31969148870623        2.93444311489203        4.28320422812987     
   6.81766576021614        2.92039281459295        2.46012642830685     
   6.66126329443134       0.977198091154868        4.48737573763361     
   5.16243871320326        3.53996112730931        4.95381026374342     
   3.29476926646296        6.54570553425908        2.65375228509829     
   2.75521441611330        5.27405037282527        4.82746626384056     
   1.43450603941124        8.05695533217570        4.83949293940228     
   7.63572936561315        6.92545555341733        2.58020096141757     
   7.65172464701343        4.80152625726967        4.52603926193201     
   5.46198103355110        6.64152301473389        4.32797791756451     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.472208380379     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.787238447347394      -0.420310205386082       0.373566078066667     
  0.973028863122226      -0.398933324516918        1.24754560927789     
  -1.48460136035346      -0.110788121168595       0.446311539772332     
 -0.158632087986597       0.313764770868788       0.452883424195964     
  0.219882285965871      -0.262338566918723       0.490753969533524     
   1.95957660734864        1.20578475569377      -0.573402134623058     
 -5.202051328119509E-002 -0.856090840365932      -0.810005407846492     
 -0.504013820018616      -0.442146404371077       -1.05668866468012     
 -0.816850422946881      -0.444442913776764       0.792337745583308     
 -0.825191835094483      -7.731828241694215E-002  -1.81425211964753     
 -0.929495786508328      -0.298198018490033       0.671750440949748     
  0.751065451071365       0.869565417555980       -1.18770032898713     
  0.520068722838801       -1.01893599905296       0.703788734963843     
 -6.247339613280051E-002  -1.83657680040699      -0.284647069637108     
   1.18075380754265      -0.329323566001189        1.80932055930665     
  0.323711366608979        1.01292356018470       0.467544222207739     
  -1.44116208225552      -0.513580060929099      -0.475048047746546     
 -0.345895046278696      -0.470166785280487      -0.644925926673799     
   1.66241170959561        1.02050544439971      -0.181972808536358     
  0.597138251332696      -0.435403488107232       0.793949754409949     
 -0.369549369017765      -0.417643418236057      -5.398658423129798E-002
   1.06261109487257      -0.189183273067210       0.565608461302412     
  9.565170042452018E-002 -0.485273080035455      -0.333922876710287     
  0.248325758757058       7.721292947863094E-002  0.333604560548651     
  0.181624233598077      -0.312279214946937       0.140585383166351     
 -0.319764072050805      -0.985387729040131      -0.712110260159689     
   1.05436426065114       0.231349620959712       0.387812632001124     
 -0.855761573469142      -2.592950039011693E-002  0.292019013009305     
 -0.500613394368600       0.549533677839209       -1.04158796807395     
 -0.424268143677397       0.699802961082539      -0.370975453381603     
  0.951159013991987      -0.340559120488904      -0.227047574102078     
 -0.327630142086121       0.679725201302211        1.56166734729183     
  0.142496053731738       0.658070464464002       -1.00081624017560     
 -4.874978125520367E-003 -6.130036173224970E-002 -0.668826276508859     
  0.113673327204627        1.02084324897572       -1.70627678007504     
  0.277846994117857        1.34541844810273       0.494392251898182     
  -1.65071336209680      -0.217408308983033      -0.161903957333511     
  7.371242682405809E-003 -0.283142711509072       0.720080043421536     
 -0.387357009779391        1.00342092932619       1.093388111014705E-002
 -7.707473711555507E-002  0.523769752806243       0.563425424634969     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.0526042305774       -72.6683541646995        8.47211234397662     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.27268992690266        16.6417432482694        3.84968366799546     
**************************************************
     Configuration num.    779
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.924477662104937E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77888616936241      -0.297994470378400      -0.202573167380160     
  3.779033649665323E-002   8.58233910248990      -3.596710964398014E-002
 -2.715648228757998E-002 -2.968233945635378E-002   7.80909430572629     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.40145426119816       0.874952682642320        6.75654761188038     
   5.08183001962144        1.20541865508918        6.13472717213649     
   1.49442493355756        4.84658800976898        6.68660260972711     
   1.29727619702956        1.09489336019519        2.67136654545125     
   5.31803636689653        5.34664717150311        6.45295851913093     
   5.07385722079062       0.317110492249245        2.57670539333879     
   1.37928128033066        5.18798482017518        2.76170499308652     
   5.48716801787840        5.07785795295827        2.64347960017257     
   3.47260137403897        3.10025059487464       0.651630172257497     
   7.12776690423502        2.84562589344043       0.649942063838284     
   3.43944448247270        7.17090990309418       0.562605222450569     
   7.25794735007318        7.10357173685259       0.595978583385101     
   3.23733154405286        3.31215827300407        4.45373991582474     
   7.15106625346715        2.99020269852547        4.46649854666657     
   3.13416911185558        7.24088744914381        4.41912305886355     
   7.29404012547602        7.11061559671452        4.51670131037994     
   3.05637680816829        2.75865312633578        6.47058796192465     
   3.30531724217282        1.24242471262308        1.27743854026481     
   1.27697222378372        3.10628278714021        1.09977146259733     
   7.46721158170728        2.81440021679802        6.36653094153021     
   7.45117193282350       0.554179508687108       0.804954639604628     
   5.27510522947511        2.94651557264746       9.570240871609559E-002
   3.62998566591838        7.89158174040850        6.66757532893386     
   3.53405154293407        4.98576875505864       0.197814927770820     
   1.52279274244034        7.27341242099911       0.350168825765051     
   7.08634227818405        7.58726322101704        6.36257716587103     
   6.95552427807110        5.12127951015253       0.361990817589608     
   5.34457607180988        7.14710389939667       0.797272314163290     
   3.75328221444732        3.43654637727125        2.62824151257565     
   3.63587821189656       0.409094483672363        4.21047897740047     
   1.35366395168588        2.92858079328219        4.30403458972527     
   6.88016934421188        2.96319345081073        2.51277463709512     
   6.71531645576797       0.970694644046611        4.46402863149601     
   5.19010858592549        3.47926053951391        4.97538474438886     
   3.38409209936636        6.54944634638797        2.59952184026537     
   2.76308184343096        5.32710122794477        4.78250234348354     
   1.38153389509872        8.03659939778507        4.83428453044360     
   7.60381226332798        6.94384055651529        2.51233956907035     
   7.67423401507456        4.86997257126966        4.47721837224564     
   5.44205780328102        6.67465931270266        4.29297617133265     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.893687956152     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.973339881147349      -0.544378451649193       0.171349601168536     
   1.02501501738250      -0.446368330105389        1.00645598273869     
  -1.40740936142426      -0.115587119317716       0.262478591098943     
 -0.193476394273369       0.220539719930551       0.481701696390440     
  0.297272615216209      -0.255143228665822       0.239651992593366     
   2.02303374600769       0.897439314129920      -0.979645471968922     
 -0.125295069297839      -0.595069572049121      -0.627863196677276     
 -0.509142640045552      -0.437844245155594       -1.11530888209739     
 -0.160792851987750      -0.564680670963622       0.898535228055115     
 -0.135287872151275      -4.000405985600845E-002  -1.60870070655683     
 -0.713083574172302      -0.235880885985897       0.422302196829182     
   1.09304836389577       0.799731899338744       -1.29889042751692     
  0.892431931261044      -0.688352596206619       0.949770256797340     
  5.718029776490254E-002  -1.47078778997055       9.346749947951478E-002
  0.473929328081957      -0.761075541439530        1.51474716957744     
  0.846158499210166       0.897247645980463       0.133536491421422     
 -0.872835052717861      -0.510590915027128       4.995835545587352E-002
 -0.338706382275610      -0.450949036052844      -0.775430656373735     
   1.04303504805276       0.929843542855063      -0.160242882512875     
  0.629929540023260      -0.310161072582544       0.801048313818517     
 -0.301414834271740      -0.213007845468626      -7.865966223268982E-002
  8.170061216879602E-002 -0.416667196639223       0.560451284127345     
 -0.126962135515997      -0.209181512133008      -0.631961007491856     
 -0.438680051983785       0.146442214877319       0.124875019131237     
  0.333538378593834      -0.412386762146969       0.291045932729206     
 -0.459544597570987      -0.756335709806871      -7.388953969521204E-003
   1.15477752488489       0.349681243507168       0.417695515033548     
 -0.860148979986015       0.171063770575917       0.693674443519697     
 -0.453868898207925       0.551245004728363      -0.629556510229091     
 -0.303974095097945        1.15255689523094       0.101941474939803     
  0.562261915946433      -0.224452870241821      -0.545177927329431     
 -0.226568669409597       0.549752439737810       0.602162199676574     
 -0.252236340454049       0.519899347107479      -0.877271911599767     
 -0.338244109114432       0.172936181185779      -0.875315355169638     
 -0.436304059212921        1.13652295570773       -1.33601499360686     
  0.346192152157716       0.813983788403971       0.573113972334311     
 -0.663022962377993      -0.224310103300085      -0.407439916129938     
  4.712626338424560E-002 -0.279865588508203       0.920016813754471     
 -0.389693882206098       0.384733985981076       0.112527343805410     
 -0.242189326329218       0.456964657731802       0.536715838531445     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.77266411388208       -83.0172457377716       -2.03816070843157     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.74272180822954        15.2863414651349        7.09418499677949     
**************************************************
     Configuration num.    780
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.924477662104937E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79093441234508      -0.297150515437549      -0.222304330659748     
  3.789411718636437E-002   8.59106486743484      -5.488879161878737E-002
 -2.716084863893837E-002 -2.968711192730353E-002   7.81034988990477     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.40187061509349       0.878395661337699        6.74912694436806     
   5.09261545570927        1.23317032661006        6.12824715717992     
   1.50417147310993        4.86100634205955        6.65881235296301     
   1.29167051042451        1.10119983181796        2.66672229053571     
   5.33511958389385        5.34937115913868        6.44996330569474     
   5.09425790617018       0.308061557714405        2.57349160834808     
   1.39527572252828        5.20184866580743        2.73365562566941     
   5.50996565279176        5.08602409402247        2.61818693499831     
   3.44879678293408        3.09193574390381       0.622676322721852     
   7.13138447508151        2.85253293197774       0.635952030361922     
   3.43174871165001        7.16221690055982       0.556093398003759     
   7.24465200385970        7.10419691758848       0.545824378122754     
   3.24089426543074        3.29638981686622        4.39336450613192     
   7.17753007835039        2.97980067894349        4.43405363664411     
   3.17302968320329        7.25939340945782        4.41769514635592     
   7.26299770321922        7.12021576908200        4.48484942622126     
   2.98265870622050        2.75228443220686        6.40194937727159     
   3.30565564183765        1.23411995451559        1.25667131317190     
   1.35420991830070        3.14366147775628        1.06814090423691     
   7.50736588243998        2.80497252819033        6.33970092225793     
   7.45185889860978       0.544928144987913       0.769053567611839     
   5.32215830410973        2.94322864503152       9.521687794898670E-002
   3.67142187746603        7.84728200404757        6.62783229617157     
   3.62036610463961        4.96324173672652       0.185222748415944     
   1.51112250429995        7.26348242198292       0.323544840548756     
   7.08698053960146        7.51801949694002        6.27417953481493     
   6.97727756780135        5.09864911329392       0.359628300123037     
   5.33772696775944        7.13147384984912       0.688086043193834     
   3.75865805857373        3.44645125485182        2.55361609714334     
   3.58902405253345       0.409156429047925        4.13344745372196     
   1.39428195782352        2.92365388101772        4.32101082734530     
   6.94254340864612        3.01729291173926        2.57061276987873     
   6.76858502832683       0.970330732907056        4.42560843858845     
   5.21729571760072        3.41975846972899        4.97691539931805     
   3.46322085142687        6.56860010607546        2.52460547360940     
   2.77513640947267        5.39209473079121        4.74915576114388     
   1.31600329532757        8.00940076656368        4.82667294834691     
   7.57833870477172        6.94957910445322        2.45090845825428     
   7.69362910227241        4.93978210464078        4.43088628288349     
   5.41725225913723        6.71319128701694        4.26499662861334     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.869063491409     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.09937676835166      -0.655725794227979      -3.897224916555309E-002
   1.03076008489193      -0.530045486864584       0.842366696778487     
  -1.38367383084094      -8.831580312126723E-002  0.107209596040979     
 -0.176666830416314       6.194584208933124E-002  0.531841818912961     
  0.387699817495070      -0.182539962318543      -1.566026587102193E-002
   1.92198596226821       0.616444900036293       -1.21367133539567     
 -0.270225070229706      -0.321582626231526      -0.443897051053586     
 -0.440855199676947      -0.317077918399564       -1.11504222842454     
  0.345437812904391      -0.551347968516662       0.915535752331441     
  0.640587871666037       4.205989662159842E-002  -1.24395102647813     
 -0.449882206636114      -0.100104419321010      -3.797109876688053E-002
   1.31900605815720       0.665989598088467       -1.22023478922561     
   1.27837699938545      -0.404477064199188        1.15210638946350     
  0.295717459071409       -1.02364702841834       0.814515744660048     
  1.029199719781768E-002 -0.835902399907860        1.26846834300746     
   1.22552981524240       0.641308029317338      -0.501356923393412     
 -0.147372951481931      -0.455868117440225       0.561236506026891     
 -0.329477473043778      -0.431279929272074      -0.849291244574176     
  0.473042707770890       0.774711100840147      -8.290978346933114E-002
  0.564403265934952      -0.249749399463192       0.631415932142882     
 -0.237238524562491       9.860603082372715E-003 -8.262789361591875E-002
 -0.935638068836109      -0.626829378664368       0.391313704740967     
 -0.415129991846520      -3.635915748207729E-004 -0.755126473937471     
  -1.00923619377031       0.122653480337458      -5.174433881444531E-002
  0.460763323504765      -0.449261505235064       0.365521984559601     
 -0.601887425233363      -0.429826038768411        1.07046160318552     
   1.12433509433744       0.411661344279823       0.379008074976994     
 -0.635851395496478       0.312515053626600        1.00011949513287     
 -0.393221042678288       0.509522807097015      -0.135462885649510     
 -0.239145604395362        1.39302399990682       0.418533336447723     
 -1.975195639063962E-002 -0.123861628600501      -0.902302242629050     
 -0.182707952271368       0.370275706625976      -0.757419026421224     
 -0.555698329627101       0.350828980769311      -0.714334639978675     
 -0.641762471166892       0.355956559860423      -0.963626740557355     
 -0.929557958413913        1.13244585767218      -0.803866953253986     
  0.403148762709857       0.130978806333497       0.535266403684329     
  0.416065960217435      -3.886023770824543E-002 -0.578515601541929     
 -6.541693853723956E-004 -0.188884455760676       0.921647317343306     
 -0.368448399786904      -0.252042975656422       0.221097170588682     
 -0.455513418743136       0.342129483318663       0.387358984946559     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.44467550354341       -89.0754471886725       -7.42569033616117     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.52515204210976        14.9515662821918        12.3436421007654     
**************************************************
     Configuration num.    781
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.958702484591520E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.29271964551047       0.487014026766649       0.515846598526225     
  3.334109319551024E-002   7.81567437996022       0.277403456101723     
 -2.834603883615216E-002 -3.098253809389916E-002   8.15116214699467     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.88836732918056        1.05579886237896        7.10943006943437     
   5.98292271983352       0.956570077803218        7.39717729139348     
   1.45381694399919        5.18302082094093        7.01460005537909     
   1.90232439233217       0.935722679716480        2.97072376987574     
   5.90953759007772        4.79769950959971        7.05255637118969     
   6.07200327151875        1.56221192233590        3.16926037136818     
   1.51886370651035        4.55526436779230        3.22033655450039     
   5.73206158031928        5.31194365701778        2.86368363731158     
   3.78765344725575        3.18511537028533       0.843848372661590     
   8.00008442929362        3.34379079867065        1.20522107831637     
   3.60783557787080        6.87962473576234       0.876665264237960     
   7.96290630735218        7.20887989636726        1.78671469788585     
   3.73089175648394        2.86502291191189        5.01399090031568     
   7.92321462407717        3.19959180877966        5.36769557376466     
   3.63180257832820        6.88492729818617        5.22701975279263     
   7.96238743531149        7.12038562262848        5.69762208892540     
   3.70041171920192        2.29941800969630        6.84003945678338     
   3.58123888576051        1.05612340616514       0.999136560239148     
   1.80785154586756        3.03314777009089       0.825533129957522     
   7.81545876107598        3.05670684921329        7.50499769527390     
   7.99360125793678        1.38687732119514        1.56613308005655     
   5.76780129963622        2.91199582989637       0.993941987099289     
   4.54713921848337        7.14023909935195        7.44458853296907     
   3.95397434322868        5.06975200694029        8.50249401370234     
   1.58694092474870        6.81437836943630       0.553881924441673     
   7.32704127665741        6.92204538436073        7.29379982535075     
   7.82202986525364        5.17983095359039        1.24251165516421     
   6.21678247516901        7.16522101645669        1.88172025561134     
   3.86687353532180        3.36850515137755        3.05980954587519     
   3.98317381673030       0.960035961949820        4.37868415304715     
   1.57587354077706        2.41168903024776        4.79860380450378     
   7.89676678157491        3.49905621830062        3.22585748518162     
   7.47556107510404        1.17769909249715        5.16292486651326     
   5.69539470592537        3.19636607829843        5.10097507751858     
   3.44406452255622        6.56906126932491        2.70415071710116     
   3.33981430833894        5.05386361221683        5.74047600785770     
   1.72782074848607        7.35210174901463        5.60738868849415     
  0.348224334132863        6.70983498010397        3.29406409093020     
   8.03604550842011        5.11008857222020        5.58315754672616     
   5.44023020089140        6.21739576291435        5.03670710521115     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.164477610597     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.17958279184491       0.775256619840990       0.571289917746431     
 -0.568520910104303        1.54209429796381       0.129303098295010     
  0.194796643821759       -1.38202250023081        1.35562868728412     
  7.873940477133658E-002  -1.26038992658811      -0.917933477219532     
  -1.06203233447285        1.33207402845305      -0.689978684780562     
 -0.560946716055349      -0.105895521259490       0.153840403679663     
  0.320878551318634       0.767977668232982       -1.10586049802471     
  -1.18440092078693       -2.01944242017555        1.81312283309621     
 -0.154330991911342       -1.57414600575000       0.656028991974511     
 -0.148631819420872       -1.16115936067816        1.45038819711646     
  0.912517975766374       0.763255268607641        1.27317313606366     
   3.54332978406508       0.267609354192142       -1.02585079993985     
  0.641634005357126       0.549373689512149      -0.202190729832119     
  -1.21591840392097       -1.72297131681574      -0.189034270326344     
   1.98255550495462      -0.503085099455212       8.603648561789777E-002
  0.357898217642577        1.00844560004405       -5.06799021963389     
  0.909580855225353        1.27649424998193       0.771326346450024     
 -0.229401428396597       0.271192905967917       0.255394853504255     
   1.14181403306147       0.798798727395106       0.145128765955234     
  0.592114603249169       3.558050217422185E-002  -1.12493069003736     
  0.234169699103652      -0.666896535792653      -0.238024943691217     
  -1.51980363200936       0.639534997785823      -9.432044293758100E-003
  -1.09618922379177       0.418246598437915      -0.787611365726393     
 -0.221367435253960       -2.68385929304597        1.08610040598909     
 -0.692223814179909      -0.152875156502675      -0.451963800133738     
  0.107705217741738      -0.390127849238201        2.51863291278229     
 -0.108918608879173        2.06091620564209      -8.552352973840520E-002
  -1.91637571407372        2.03387717984570      -0.117706345504295     
 -0.798756809376783       0.199652068885900      -0.851517416356169     
 -0.345839782137625      -0.929869522870054      -0.119885268413304     
  0.819730099624090        1.12470336709436      -3.768674554198997E-002
  0.116785146517752      -0.142098430343594       0.177067939177487     
 -0.250047050924390       0.135305796083903       0.551107553431714     
  0.784843887088442       0.291783004766081       0.529643178271655     
 -0.597730627725398      -0.702076531261009        1.11395797104548     
  -1.23491272730408      -0.702964152820765      -0.853709855338671     
  0.673459976758144       -1.09973363554861       0.123306432264452     
  3.476410747289753E-002 -0.852997542953268      -0.176512044978634     
   1.21075847672773       0.926534616835604       0.143640784643282     
  0.412401999470146       0.808137460875811      -0.870561405644364     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.2008599951883       -14.0534034468412       -21.3601857779183     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.8107108093209       -14.8906373917504       -30.3961583141300     
**************************************************
     Configuration num.    782
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.958702484591520E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16663399915922      -1.593416912397213E-002  0.148809748924984     
  3.393966380954025E-002   7.78297094878402       6.297773865483933E-002
 -2.833373600247510E-002 -3.096909095985358E-002   8.14762435528789     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.96823013079519        1.76235762869474        7.63021705172879     
   6.16506535225104        1.59068785197306        7.72183756464314     
   2.20739900030411        5.53991784185637        7.82231343868718     
   2.36376953895502        2.10513845417864        3.70895087928657     
   6.42237205903458        5.69008533095255        7.64463448879707     
   6.32876642807570        1.92885605118834        3.50414772682822     
   2.55422241441726        5.90386714854674        3.65050625371853     
   6.73739808766371        5.90148048155576        3.57046878662446     
   4.65021466438334        3.84417557774316        1.39339953504931     
  0.329474165472368        3.75420923203607        1.65019416138757     
   4.35784899922858        7.70167279334492        1.55551508486703     
  0.411706621522279        7.74667950114998        1.49314552910093     
   4.30542221392761        3.93137924217097        5.66750140531954     
  0.258102827271504        3.92325481763800        5.76753390492072     
   4.41208306818558        7.71508364337236        5.73482535475738     
  0.334891026779951       7.136711494903779E-002   5.49504128205494     
   4.58920031514512        3.76641113448394        7.47327458320912     
   4.48457480141307        1.68234774029381        1.70260391648977     
   2.25986040274240        3.43015001684519        1.31220588973348     
  7.908601298761686E-002   4.10544388648731        7.59409779943976     
   8.05382865221068        1.80091988128397        1.06388373257454     
   6.79887101349016        3.74877670798866        2.24899038077705     
   4.03550909386259       4.266272057192089E-003   7.60935023214466     
   4.17680924887762        5.76628882034657        1.37739596983922     
   2.09590134301803       0.200243177352646        1.72501142854858     
  0.670532253578894        7.34897717347272        7.76949350524193     
  0.415398642433996        5.74313811812522        1.63104109741300     
   6.47411261360615        7.45754115995349        1.34461987411789     
   3.92491186111589        3.97338018589872        3.79513440808724     
   5.07885309034922        1.81629125606221        5.38473337044765     
   2.35712782735130        3.56099712207039        6.08352193915731     
  0.466938591919745        3.23296035558787        3.74859458588174     
   8.07973712436076        1.91972166981312        6.27759127364147     
   6.54038227022599        4.18918835932562        5.58099948882544     
   4.52496410500235        7.07960830084120        3.76516710624889     
   3.89289295640897        5.79000142672021        5.92240539458535     
   2.23812642232587       0.440297898846257        5.42741541957039     
   8.00480513909698       0.248407267483729        3.52311884687279     
  0.665962647387110        5.57600931863329        5.42903487493050     
   6.53454529352903        7.35332177822952        6.02352274054806     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.429124753748     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.308435701029977      -8.935489533581831E-002  0.371360879287590     
  0.311807730755120       0.246052339578595       -1.04682006793045     
  0.904105498384710      -3.035207956209205E-002 -0.501349330150692     
  0.591648379390896      -0.460680923810849      -0.707231642899522     
 -0.170791549492670       0.209083227713934      -0.194007477084900     
  0.707933744844668      -0.679509644773454       0.874726697620443     
  0.385712764342304      -7.710045563060530E-002  0.317803097437916     
 -0.663801296485091       5.588388530196184E-002  0.735347056135506     
  -1.31069636014831      -0.644536604213285       0.611753258965041     
   2.57611210155917       -1.03834403314581       -1.21495996855267     
  9.418828901690038E-002  -2.27896603976317      -0.358185620756325     
  -3.30417013690011      -0.293887355845087      -0.640389053740261     
  0.944709812201302      -0.688443872902404      -7.647767650423840E-002
 -0.653716092739472       -4.07307465327965       -1.08814809520201     
  1.548283929377904E-002 -0.804138626417114      -0.118814364766429     
  -1.15791408932635      -0.617866200738289       0.559645379958194     
   1.02941599378780      -0.607427614386774        1.62380818562629     
  0.777447774749551        1.87755717385628       0.638358833577736     
 -0.866097111329114       0.716184765132122       0.222578025513849     
 -6.769292478117417E-002  0.631293669327403       0.855730433309580     
  0.915545736568263       1.275986045025157E-002  0.913371328187142     
  -3.85158495279062        1.81421946540190      -0.535003706571994     
  0.305532569928422       0.841124119659968       0.130575586463875     
 -0.294473082281582       0.718571453634397       0.102739912706606     
   2.60753936788231       0.107117122342024       0.961229442195910     
 -0.194249504603583       0.302951051523198      -0.350145931102701     
  0.530881612717509       3.087830817493942E-002   1.44882318076818     
 -0.565677544180201      -0.229235170495029       3.452414303576244E-002
  0.302095297530841      -0.114098095782557      -0.336006809991845     
  -1.80459146383819      -0.280606911081035       0.535873080216234     
  -1.17487014116694      -0.459913824399305      -0.435936136668250     
  0.259606948478892       0.941283107346293      -4.631078400242193E-003
  0.466307364141188      -4.207332876415689E-002 -0.222913263993407     
 -0.120602316465417       0.737810179901345      -0.626981021010543     
  0.650228456567896        1.44994769292692      -0.407752068693237     
 -0.272721400582244       0.752014284085153      -0.138617135564760     
  0.954858376649616      -0.308233091525285      -0.679747162649645     
  0.579394834012319      -0.974016545304852       6.628667068330521E-002
  0.781472858072378        3.47732372171090       -1.27179828786203     
 -0.522302936867699      -0.127380860943519      -4.352368336732662E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -43.4202546008164        13.8505904599322       -48.1544155412936     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.12227330211072       -10.5447117993918       -9.57048821960436     
**************************************************
     Configuration num.    783
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.958702484591520E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16619926082919      -2.110528542260634E-002  0.149238653112986     
  3.390129560721960E-002   7.77226514142281       6.048788135773760E-002
 -2.831270710077223E-002 -3.094610613464572E-002   8.14157730269812     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.96745166592754        1.75587143436836        7.62467966485884     
   6.18383903611572        1.58445007207737        7.72889445789880     
   2.21038334890393        5.53995842883677        7.82782418173001     
   2.35403864179577        2.09817922283218        3.71909542235294     
   6.41108806089693        5.68399669971970        7.62348073319662     
   6.33509329957891        1.92105108748752        3.50649157238701     
   2.56236943384450        5.88565457386236        3.64807936226157     
   6.74820260495663        5.91123317178365        3.56211893912201     
   4.62880916235636        3.86570774545190        1.38394794199454     
  0.351165866966902        3.76631727933561        1.64237763325320     
   4.37598451367229        7.67283211058526        1.55604581651033     
  0.386804874744940        7.71589562761413        1.48082394706022     
   4.28816509089466        3.93150414527559        5.68843468403598     
  0.257534598762450        3.93127539643533        5.76965085789355     
   4.42683410093109        7.72714733819399        5.73836789685161     
  0.332484660881655       7.431663473588751E-002   5.46914965118664     
   4.56032603416066        3.78040819223720        7.54059683412732     
   4.49205137267628        1.65380688441260        1.71941320174018     
   2.26801646397633        3.43553178901648        1.30076780346955     
  6.934106220355139E-002   4.09583179785306        7.51970299063881     
   8.07208045635568        1.73225893913455        1.06455001041893     
   6.78966000012599        3.71020496461324        2.28406949892485     
   4.02232094370952       7.321220648712289E-003   7.57146480686792     
   4.16836147315191        5.76206883852079        1.41876890719699     
   2.10825236905865       0.192269735060350        1.75185448919704     
  0.729107487090740        7.30758356386158        7.77225749996523     
  0.392534680499664        5.76330455270323        1.64333667946810     
   6.47507308191108        7.46597162973499        1.38543297051784     
   3.94430006132064        4.00625130603643        3.77943338361177     
   5.00059948527749        1.81644950701404        5.40368733349661     
   2.33127613723045        3.54718460201133        6.06943468604215     
  0.419347598411278        3.22037637219947        3.70180470511416     
   8.09569486760577        1.88239203435704        6.22053786117009     
   6.60461949485176        4.17849823799936        5.53832606488010     
   4.53706340857168        7.13576029952115        3.75878994307053     
   3.85170573256139        5.79300238089010        5.90374599042851     
   2.22295138801939       0.444366334539417        5.44081499640746     
   8.02968629259048       0.204344599247601        3.52444492843384     
  0.668154263100153        5.62158845721434        5.42021346611680     
   6.53686446734695        7.34749087208660        5.99007047706483     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.642590417643     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.465496255467293      -0.292430413308975       0.348712524554175     
  0.128896871529388       0.329639270600761      -0.975402542307478     
   1.07976722712258      -4.794077333268045E-002 -0.648332929062670     
  0.558698551762154      -0.443409295507369      -0.715308403685596     
 -8.137460256851885E-002  0.220935632777083      -0.274491351918604     
  0.512425638837116      -0.844805835854717        1.12496360839025     
  0.463856655981220       0.334253995526204       0.366224186699850     
 -0.854277794355284      -0.190091528167046       0.823418739596920     
  -1.09080027609615       -1.07855163962940        1.20184886120511     
   1.53736039342201       -1.19132246468699      -0.601826848721505     
 -0.239371112207356       -1.93976520173835      -0.110159025714464     
  -1.98094066798480      -8.169918309856761E-002 -0.275527193192447     
  0.835236942835940      -0.673166261723069      -0.247878352975199     
 -2.901702241949466E-002  -3.45208787419142       -2.57016996922996     
 -0.391074809337024      -0.957345060249104      -0.437726619397428     
 -0.968092856213766      -0.876245659315697       0.572899912459743     
   1.18446545994035      -0.488810077963665       0.256846467864190     
  0.775052627979752        2.18924774573658       0.494867804244532     
 -0.957516711716217       0.771978104126799       0.244792658355290     
 -0.281164119393973       0.655194895886233        2.35629403238178     
  0.759094609035469       0.591300135761306       0.609478530943283     
  -3.07490061383678        2.04926843231278       -1.29510567798920     
  0.521782466385050       0.743276775829141       0.572424696768315     
 -0.283857423517893       0.869502211800910      -7.603493104288232E-002
   1.86193174768606      -1.828242445611087E-002  0.779073313806136     
 -0.687341231938209       0.535331401142242      -0.378204374430856     
  0.526732025421583      -0.431168187939994        1.19600629173035     
 -0.549572316386596      -0.457889472130209      -0.354010671025246     
  0.267836824394538      -0.429174048130373       8.602615623185103E-002
  -1.27813660043124       8.225692744181613E-002  0.417812579143357     
  -1.21858256498695      -0.372379100151987      -0.436232624387103     
  0.944048182166730       0.785731383424553       0.182187237071089     
  0.214998720539359       0.189263150224706       7.374804207520069E-002
 -0.771991614199156       0.756577995793814      -0.231441371274115     
  0.557781542913577        1.16524983424577      -0.320612706230692     
  3.164620357175401E-002  0.482616330704404      -6.992141099045994E-002
   1.00288705517439      -0.210463973736348      -0.784450450256965     
  0.426810897131584      -0.665095571133883      -1.144045004799477E-002
  0.623337309622128        2.54837046887924       -1.11751058368693     
 -0.558436275168492      -0.159182894751788       0.225735398011007     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -44.4911820508487        18.7508327566151       -41.7696718239884     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.23842666860222       -10.8171289355445       -9.21531255694813     
**************************************************
     Configuration num.    784
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.958702484591520E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99588538955137       1.576402590966289E-002  0.107125650087242     
  3.536726330100352E-002   7.94233743874104      -0.147425676216453     
 -2.784562562379435E-002 -3.043558084679902E-002   8.00726376216920     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.01791719511323        1.25499377747354        6.68496214569585     
   5.90527369584571        1.18998298579061        6.61034464387575     
   2.06621471112440        5.04277242721774        6.85483260178941     
   2.10524834752650        1.51691104668236        2.70932980561007     
   6.04726659043946        5.19232271540785        6.77404333128545     
   6.27144868786036       0.912239591660068        2.56025993881419     
   2.02680260974871        5.37844228134784        2.91518221567245     
   6.29628802329682        5.07856882351320        2.79668161389467     
   4.05638895388116        3.25369533643419       0.832839416728583     
  0.126741598297187        3.24170910190116       0.784984396244188     
   4.16167029755410        7.09971445750875       0.472562660280083     
  0.309711590483918        7.06169555290567       0.537757768723551     
   4.06272650509368        3.10838133271991        4.70227235724683     
  6.387425260348063E-002   3.10800281260638        4.96341530489465     
   4.24285285150075        6.88629824960514        4.59833897159113     
  0.159393350379414        7.03374933221552        4.77019054176194     
   4.32233949315923        2.87818040373701        6.43554064518393     
   4.30277692858015       0.992125224134361        1.23726660190254     
   1.97042129929208        2.85227966649047       0.495891482605958     
   7.61057052150590        3.54987039796999        6.87508011530168     
   7.80743879564650        1.05320043435350       0.656347326689362     
   6.00279216607744        3.38597189978282        1.10671739195048     
   3.94356430750406        7.44857922029880        6.63892526590402     
   4.17916864351076        5.27173363348961       5.758988825070228E-002
   2.23973995343962        7.02681216933687        1.19355627425713     
   1.14331079286225        7.09495525150852        6.66315231000382     
  0.258664250537347        5.07137805215538       0.861072301676781     
   6.24691373508490        7.04340326187263       0.189395814022677     
   3.60130609203233        3.41287128232634        2.87319403099913     
   3.98763144956195        1.26515278759877        4.69742517457090     
   2.05856677930980        3.07430999483229        5.10950197096176     
  9.456697773660869E-002   2.98245159529919        2.84498037764491     
   7.87581189737954        1.07600549403369        5.20152589126973     
   5.99099485961014        3.35006981364698        4.67808893227494     
   4.73253690401267        6.76295292664801        2.71985696230000     
   4.05026286121790        4.94161406514298        5.05013702662657     
   2.25294618372371        7.17939992755508        4.24398377080880     
   7.56188852830322        6.99884437946865        2.75858662592564     
  0.127362978344183        5.19131966566156        4.83227417458433     
   6.02873876004461        7.13252892704817        5.04706478266963     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.541097822148     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.16787961598801      -0.858208013559943      -0.590757062792010     
 -0.278618602475325      -0.168569435191194       0.513036246098532     
  0.894356382473057      -0.390560853557975      -0.961770292510601     
   1.00257656458586       -1.27597422110093       0.690776719270655     
 -0.725003371091055      -0.814142398989055       -1.20739168714674     
  -1.17655751492842       0.810674770841286       0.400367826615488     
  0.393420948113297      -0.386544981958580      -0.340001630731177     
 -0.518623277484902       -1.18883076853817       0.433045602606291     
  0.360448029626921      -0.391840045266026      -0.317183367463146     
  -2.64089854832115       -2.05645749392039      -0.467199679211788     
  0.502087404882530       0.687373457148206        1.57433872479387     
  -1.00990464438002       0.377766880287494       0.453074616275959     
  0.540924334075063       0.535358515640697       0.163626210810547     
  -1.35593910292130       0.496294089198717       -1.93893255091405     
  -1.02176882626438        1.96583046711208       0.399090537793233     
 -0.365938133416016        1.77117184331367       8.328731465389386E-002
 -0.314175813562661      -0.163039023630000        3.99918219974393     
 -0.670773738728361       0.292025580314949      -0.728732644739429     
  0.706903505967128       0.462188632455063       0.177647090908305     
   1.59438738861245       -1.67006280829283       0.708036815724955     
  0.925030331372013        1.42224965651135       0.349026105706932     
   1.58411992119251      -0.113287661322344       3.112030618822495E-002
 -0.400841898681503       0.516777840715809      -4.455169562438687E-002
  -1.43032103619943      -0.440099129471442       0.983128316609797     
 -0.335834105700055       0.366454419864219      -0.138628756888311     
  -1.78307247297439      -0.730723480035986       0.182744907533466     
  0.819545752820194        1.16788918023194       0.107402722664717     
  0.183260209344342       0.265952009595929       0.433048009645691     
 -0.572678994495296       0.116845168742435      -0.823488208349574     
  4.608543392486699E-002 -0.596654471471593       -1.50009902594254     
 -0.728112260270535       0.135323727442964      -0.272510735343732     
   1.30834476398784      -0.221969391422970      -1.372856183741886E-002
  0.858846649954585       0.416071163776334      -0.157535192811679     
  0.700795972029075      -0.584438537178260      -0.884504338499651     
 -0.793129019039672      -0.195963295402193      -0.395380872173152     
 -0.941707499122934        1.42557435860634      -3.423990823764572E-002
  0.159283593795102      -7.532594817053456E-002 -0.467893799364737     
   1.98166278028736       0.393345816013305       2.391164364840588E-002
  0.653763633847413      -0.787505277425417      -0.725264572317409     
  0.690357092076121      -0.525383495530392       0.293496596965160     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.07470840836468        33.6834745249174        4.25537152571184     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.30183837731418        13.2893425345901       -10.5487589533840     
**************************************************
     Configuration num.    785
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.958702484591520E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00052740314914       1.352475868374067E-002  0.116415649971478     
  3.538975662435676E-002   7.94626043151735      -0.148950218821680     
 -2.782156975853072E-002 -3.040928751649806E-002   8.00034627858356     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.02755042470371        1.23639018828955        6.69082401547482     
   5.93227472026851        1.18752857671442        6.60153471824354     
   2.06016883244687        5.03115442156314        6.85141107145407     
   2.10517972813348        1.52625697204478        2.72552334206374     
   6.04999142717478        5.17407073058991        6.76924442440284     
   6.27994758240790       0.893563357403864        2.57562698705375     
   2.02823941277217        5.37114918699558        2.91023833071193     
   6.30840988190958        5.05752579617595        2.79653946825982     
   4.04707223333214        3.29332470319873       0.843101599829646     
  0.126318726008634        3.24423043196327       0.788631818405423     
   4.16580683887589        7.08262169444999       0.479208327058744     
  0.317787866936671        7.05000898302083       0.564095518345618     
   4.06419848633239        3.13478678218136        4.69467107189092     
  0.101533701571385        3.09006510658836        4.94785389182172     
   4.25074370378943        6.88919874637838        4.60401904007059     
  0.203174888841360        7.03411285090487        4.76349404396576     
   4.30517493019002        2.94475654433915        6.43929478336060     
   4.29182499362234        1.01349568948646        1.24843649255751     
   2.01373675249241        2.85178036409503       0.411682066001072     
   7.60031963225707        3.53699040634610        6.87170280233337     
   7.84387420870820        1.10787708741773       0.655851434413606     
   6.05819570007241        3.37416054767389        1.12569685802275     
   3.93723531551504        7.44805205114890        6.63364542540554     
   4.20351683436176        5.31729812621350       0.110962210403179     
   2.25823349826604        6.97274845226852        1.21533323674034     
   1.08319660725088        7.09534975681106        6.67314067451436     
  0.239761341636093        5.06784036850774       0.869862929937008     
   6.26929344566850        7.01106077568287       0.220211020696798     
   3.66422776252925        3.36539976523522        2.84327787063943     
   4.00396435760939        1.35322038466832        4.62372764551406     
   2.10900025201126        3.06478656768980        5.08965943882297     
  0.111899605451235        2.96956874471761        2.86234233054203     
   7.86635721153171        1.08253986209223        5.18816158445233     
   5.99336010567236        3.35884760670273        4.73048017911770     
   4.74693412103574        6.78361385243244        2.75274464837682     
   4.05077426712927        4.98386854852167        5.06896252073974     
   2.27895607990857        7.17884604945462        4.21790433447530     
   7.58946613936472        7.00027398577512        2.79394647173465     
  0.164195515884544        5.15970568737584        4.83922016478082     
   6.07501226181898        7.03844678810631        5.04097619403121     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.607157871586     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.17651580349013      -0.773901374375047      -0.583013389154410     
 -0.541002137450032       3.889796607839043E-002  0.545224187299108     
  0.969385862958745      -0.342906525416319      -0.980966895847316     
   1.33631735865925       -1.37401050038986       0.503797966859072     
 -0.646640195751476      -0.731045029023059       -1.30739175774774     
  -1.39023868512018       0.944947559820163       0.185802434146629     
  0.486356601328301      -0.490541039453171      -0.203807875777545     
 -0.567188287157620      -0.863497150871219       0.659379060087152     
  0.843729644924329      -0.641713583702491      -0.511175249377374     
  -2.27059268246035       -2.42049321327184      -0.758274686067392     
  0.598290942426172        1.85304012817520        1.84904758983024     
  -1.06116364334944       0.704071411737980       0.332272869910712     
  0.851529741571148        1.13106666746885       0.396176902444348     
  -1.63093488883090       0.806083914996836       -1.60093393217938     
 -0.636451894088347        1.87052592255617       0.416029401826659     
 -0.696571163114302        1.30078563535590       8.918227517033582E-002
 -0.103155595134634      -0.666158567743905        3.98207452233974     
 -0.537954555667279      -0.110178616902367      -0.798984189750239     
  6.461895100668263E-002  0.833349944158774       0.655977892169834     
   1.83236277593969       -1.79514765372708       0.598710783338725     
  0.787635481908707       0.911432256817508       0.446431643400198     
   1.04856790797742      -0.101080182826555      -3.882382964398889E-002
 -0.292259756557434       0.631545135484829      -0.354243071917966     
  -1.47392392460917       -1.47775007010503       0.682514525235214     
 -0.556101045984560       0.509645747348193      -0.379805484416065     
  -1.41159477284824      -0.767620842198092       0.121069381896474     
  0.950132175565313       0.998216188003610       0.186599822923439     
  0.258404406180276       0.654119312471678       0.491213313769447     
 -0.849161442031967       0.674476560671221      -0.543781464758828     
  0.203395581912064       -1.92863243148632       -1.09228333314524     
  -1.21838154099985       0.157879832681134      -0.287069379500870     
   1.30781133454456      -0.114868827458686      -6.435994095954219E-002
  0.935978760393571       0.271094796112755      -0.133878955421332     
  0.826477963267228      -0.491728799383126       -1.17223155731441     
 -0.665036525221106      -0.294655488553479      -0.430580141681826     
  -1.08918749610480        1.05330480265962      -0.234430349118543     
  7.159905506542408E-002  0.178312335115155      -0.216703151791842     
   2.00646792927772       0.277262539051353      -0.186186389152038     
  0.836869142508304      -0.402791322832791      -0.784304633909504     
  0.194510494502479       1.048118502902800E-002  0.514684295940483     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.4294580907171        38.2540504581194        4.89959902801111     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.25493402464090        13.1220006464543       -13.2573042126079     
**************************************************
     Configuration num.    786
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.927735305842206E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09021450954007       0.420284738504544       0.187559569842405     
  3.574226804390349E-002   8.13881453862104      -6.626488775297770E-003
 -2.742096189327630E-002 -2.997141863079146E-002   7.88514783109521     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.12672423826021       0.667678153430437        7.14074011072010     
   7.24110730293336       0.956066424814573        6.72632576808763     
   3.29965330863640        4.85776471947910        7.15270103888594     
   2.98130121332984       0.525769574819488        2.96463816540788     
   7.34121962592023        4.77133893732879        7.08758193669059     
   6.97224015151040       0.952725282919156        3.01092750890781     
   2.98710481812074        4.79891332822269        3.00998357169783     
   7.15098794672985        5.03996466820918        3.04980671997121     
   5.12798389262701        2.83601960672131        1.33737307209600     
   1.17326225148156        2.65303710267807        1.26968135865210     
   5.08865034986103        6.91480744151225        1.20782963921392     
   1.01755526027279        6.75243702897295       0.845093123797640     
   4.74859246779223        2.70750693229802        5.27477374949628     
  0.975285191119682        2.71687809186315        5.06425056876922     
   5.18874158209540        6.78098125938712        5.03944719912960     
  0.984535552622907        6.76825179668195        4.88581226143463     
   5.28532666180189        3.19364889570986        7.06973717148389     
   4.82812392001552       0.868362080223164       0.968591437590113     
   3.25391985153109        3.18139184786031        1.14851233889599     
  0.462997874133918        2.31699887350794        6.78658093822444     
   1.38944657430117       0.690976454739377        1.25609601069391     
   7.03028108344932        2.90280343238868        2.04153862755063     
   4.80090516802014        6.46730761047028        7.05240464003114     
   5.41688750741735        4.99437184987243        1.48847260294836     
   3.12255107098353        6.66632312414529        1.29753894144020     
   1.52730186661018        7.03330732801272        6.88114688819704     
  0.848364220352534        4.64392224542829       0.608008583066641     
   7.16841354309006        7.55975499860415       0.589460632080771     
   4.57817359160088        2.23631683353626        3.39679780269245     
   5.30015485029133       0.834143137527645        5.50877033935340     
   2.76863421364711        2.59180762286570        5.88565183863881     
   1.58256030825906        3.10088424686820        3.34492542582357     
  0.500791416615881       0.542972101106844        4.41130683564941     
   7.23177619748285        3.52089734198376        5.09965446398796     
   5.33184615604180        7.16305883908044        3.07541512662065     
   4.47540810039123        4.52999893397586        4.81337813283335     
   2.75035574054608        7.19039113396453        4.61403835694939     
  0.500043275666947        6.34056357509831        2.91042704328162     
   1.39959617399504        5.17630456274853        5.16205537028281     
   7.17025527170090        6.87912137128217        5.46677873178629     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.085629806694     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.173089900785363      -0.348139646675957      -0.332008441397842     
  -1.27264730271984       -1.09918437382839       0.708516352735083     
  -1.07845422301936       -1.01868447209676      -0.926958936918678     
  0.325524945379103        1.01479881372845       0.567935505587776     
  -2.21505689591669        1.52954763314515      -0.844014239505561     
 -0.409966314406614       -1.95140821923038       0.680101264917396     
  0.622578399442472       0.575470708800082        1.16689605987394     
 -0.280726403563357      -0.296587992515251        1.66979227648274     
 -0.875096353104897       0.755263919262511      -4.050493760918213E-002
 -0.191017174664798       0.357523989772067      -0.721721425609153     
   1.15632442379590       0.170353933737304       -1.35223137835465     
 -0.440890935993153       0.368276552187455       0.477945312649762     
  0.878114353575187       0.185003742402459       -1.08111264038683     
   1.10700543139578      -0.358977564272867      -0.302431454190745     
 -0.473478678049089       0.259256718096129       0.827728237936923     
  -1.20167756749443        2.23038045608093      -0.372929020502462     
  0.306485437703791      -7.502824568590080E-002  0.719906689082649     
 -0.151746855866668      -0.985505545272124       0.100509445631726     
  0.253816384962128      -0.144715862636923      -0.600847933230410     
  0.750978597482025       0.250896146747403        2.51558301448285     
 -0.448296761462512      -7.437663779859124E-002 -0.228117395995531     
 -0.117977609759786       0.456323022844824       -1.96082330311974     
  0.499018125947438        1.13712450385301       0.672356096693741     
 -0.288446546247599       9.668998109432364E-002 -0.390498219961929     
  -1.16843505719645      -0.193210076819425       0.116367666233128     
 -0.514250852599695       0.585183721300524      -9.567146582860913E-003
  0.690229912924579       0.109122387051271        1.28575190645098     
  0.749367460163048      -0.795338343376833        1.45889072457868     
  0.541815845718913       0.310266431854407      -0.313773526934499     
 -0.999139293148435       0.404556526630867      -8.129390609165987E-002
  0.544263031940901      -0.368589819837041      -0.503999891519660     
 -0.989919274188339      -0.713468186308250       -1.50769956372035     
  0.415213719534969       0.250492137569040       0.732976140345798     
 -0.346960303193100       0.301594544950888       -1.63281901638282     
  0.103496061514263       1.423937364689341E-002 -0.546774853761952     
  0.244739302985100        1.23522016522653       4.842877011069213E-002
   1.61157282469530       1.091315791626709E-002 -0.164843628353478     
   1.32907018083296        1.05789931097343      -0.540889466726418     
  0.668536989284536       -4.69515568808881       0.837574987186828     
  0.511745955632667      -0.558305390179999      -0.121574751666433     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  9.142586239853147E-002   21.5303024251235        12.6309919175129     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.6170581550195       -6.92663036588756       -6.21026234054934     
**************************************************
     Configuration num.    787
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.927735305842206E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10640618875875       0.438136673150633       0.218572267031284     
  3.584385649548155E-002   8.15740918681722      -1.239988307455863E-002
 -2.743431680588801E-002 -2.998601569993848E-002   7.88898815809118     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.13474000213131       0.674769213129674        7.14496154790052     
   7.25495329870621       0.958570989332349        6.76300302405745     
   3.29389743896422        4.86637268355989        7.15742889837362     
   2.98675263724276       0.537266239927138        2.96622260121287     
   7.35269074750649        4.79890650556074        7.11246239545329     
   6.99825065112752       0.947759606496768        3.03865169917613     
   3.00210992302644        4.83066384138740        3.03091744979246     
   7.16456693302736        5.07128740096072        3.08829208121224     
   5.14406491367936        2.83465021039432        1.34676745396877     
   1.19587178397945        2.65659885235668        1.27651786485138     
   5.14437071524190        6.96750274465185        1.21326432518005     
   1.02710281276701        6.76090935855841       0.864002527965785     
   4.76071331520383        2.75069371780566        5.27543095129848     
  0.948104345459962        2.70511385966211        5.04152049233856     
   5.16697922976703        6.82470530997357        5.05023546762086     
   1.00662276419673        6.79596808742879        4.89362972498244     
   5.29694993427441        3.24872971117725        7.12041864350785     
   4.87750810222041       0.865135814975808       0.976409160377300     
   3.32330494668869        3.21274596073317        1.17375035358588     
  0.437571151843836        2.34064710624100        6.74089832787106     
   1.39005569776580       0.667884711278191        1.24079720397042     
   7.02056597255266        3.00378508886444        2.04644870587301     
   4.79903935953443        6.47386892974065        7.03110846710795     
   5.44884576114432        5.07244037795742        1.54108977754884     
   3.08774944041823        6.67030168243715        1.33262016273289     
   1.55894491750014        7.04250614848747        6.93118253697094     
  0.910880791061765        4.67590870837910       0.598768023920155     
   7.25608009235067        7.62530515762126       0.656110817880627     
   4.58521506264558        2.21643530954605        3.47521451530211     
   5.30785158041225       0.784765486018479        5.55435596954632     
   2.78653965674858        2.57198165468231        5.86048271963459     
   1.56275085623322        3.09684127453608        3.32237396395592     
  0.507598803695115       0.565980919183261        4.44243208420955     
   7.23819128790339        3.57211536156026        5.16321813040721     
   5.37553206952684        7.21065532116087        3.11496445281433     
   4.45047128771207        4.52112542038918        4.83945970449181     
   2.77325717383218        7.20736044328958        4.64152385103660     
  0.467809747646410        6.36177240544721        2.95037923519290     
   1.44930055544026        5.13203850152841        5.16806904420376     
   7.26591131076984        6.94428310103055        5.48006469126140     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.226799844597     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.240557733974430      -0.473838136864896      -0.431498774962745     
  -1.26382145230620      -0.937177385029058       0.712477845833371     
  -1.17049179692988      -0.875541499138575      -0.800419070508967     
  0.281022757626833       0.740228317079278       0.742989818009583     
  -1.84736962428700        1.58759100776640      -0.435137286023173     
 -0.290744056201665       -1.22714153955829       0.407094870940052     
  0.240920658562084       0.380125145367435        1.03197584139579     
 -0.213736699020921      -0.257215692251858        1.71474887032326     
 -0.446427138876508        1.04961799064597      -0.118997403500406     
 -0.279459341339536       0.478236377197016      -0.649593491147486     
  0.560097627057367      -0.158573669947461      -0.965233089276652     
 -2.477545846917832E-002  0.408946609845987       0.446980060811446     
  0.924727484131675      -0.697097547073526      -0.137982465773602     
   1.65136633998366      -0.113001518396295      -0.500314230523677     
 -0.131985310009603       0.378051375109598       0.960500969066451     
 -0.811538859278767       0.316531391294822      -5.055031841578168E-002
  0.259199524130902      -0.271963629640913       0.436308838486335     
 -0.232006268629062       -1.08732456775363       0.171618739513386     
 -0.349302879650198      -0.332800809101461      -0.529849741150716     
  0.864573402397426      -5.367169727347156E-002   3.10207928313865     
 -0.403784828298128       0.188461290655480      -2.582560592256092E-002
  6.614240306389436E-003 -0.807817968165998       -1.54928882374556     
  0.701385700087885        1.18715804944279       0.765651410510428     
 -0.402366816390693       0.302746233738237      -0.620686131689413     
 -0.839641468885368      -8.822073507165815E-002  0.126327978381951     
 -0.527386670547458       0.538507706108770      -0.404671059535292     
  0.341756934900698       8.131683301651287E-002   1.09444490711457     
  0.524498015880447      -0.864626063765685        1.32716814621943     
  0.627439166016159       0.319379296159666       -1.02902492918426     
 -0.953962111225135       0.974781017686586      -2.949902437518623E-002
  0.371092049452677      -0.418470699082137      -0.365631878238523     
 -0.786888128687368      -0.599447933845195       -1.54368307026568     
  0.418533068387229       0.145468437454488       0.459164969848888     
 -0.741582872053086       0.280033983203797       -2.08663235167875     
  6.322461082356581E-002  0.121061550646445      -0.676693828980482     
  0.432696577130112        1.57941348617710      -0.116116593195990     
   1.73241461238881       0.254718380522401      -0.434374943313811     
   1.60335750388531        1.27862283218656      -0.798135329676087     
  0.167917354785296       -2.61938421167971       0.567040252473019     
 -0.331596957215495      -0.678901168683171       0.231314094431701     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.14446685671886       0.690805560105481        9.74497667980947     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.0396649426507       -2.44103912160465       -9.14657713370120     
**************************************************
     Configuration num.    788
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.927735305842206E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12361233211781       0.456327654884634       0.249067700534130     
  3.593642052617003E-002   8.17571860496107      -1.592741809736323E-002
 -2.745206437133731E-002 -3.000541398784691E-002   7.89409163249525     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.14331870154356       0.680654614840586        7.15184187564780     
   7.26787293663385       0.961253515296514        6.80170527786782     
   3.28640587073008        4.87329924781328        7.16397520666209     
   2.99378765447982       0.549224166723320        2.96805640404113     
   7.36160289850187        4.82988049490978        7.14097784155069     
   7.02435208820331       0.941472964050387        3.06818783472289     
   3.01769066318047        4.86411976870912        3.05416480375894     
   7.17862319635340        5.10155598810552        3.12881180020891     
   5.16137214872942        2.84058744146477        1.35506611459677     
   1.21704327777113        2.66486049388845        1.27845365048646     
   5.20409168359027        7.02014910459599        1.21473158106671     
   1.03735544451715        6.76781324648680       0.886395358848574     
   4.78143502550397        2.78814587034234        5.27803220306864     
  0.929073187182866        2.68946203655833        5.01679150660302     
   5.14393864902986        6.87176015257636        5.06982053813258     
   1.02565632371915        6.82596710365461        4.90348625119371     
   5.31180893791920        3.29891663798584        7.17461196596593     
   4.92690283205193       0.850954154749324       0.991970031089757     
   3.36912320217390        3.23996028303573        1.19416729106013     
  0.422177917827169        2.35872931311321        6.74410714645656     
   1.38544331345311       0.648949694487554        1.21890030132402     
   7.01735428447004        3.09736617671592        2.02717047396123     
   4.81243155882771        6.50146294139156        7.02052371408785     
   5.47447439702830        5.14391021425119        1.58757077438998     
   3.04015341312839        6.67184694354929        1.37219220334590     
   1.58475621605659        7.05858071500914        6.98022364090976     
  0.983405652381274        4.69927874068449       0.608189339484535     
   7.35355007396435        7.68207917796775       0.747063991670467     
   4.60554483661300        2.20155590288781        3.53528407733537     
   5.30192455512428       0.746464321595620        5.60361034366875     
   2.80560488316128        2.54348433401765        5.83565753107399     
   1.52531512405537        3.08852815582445        3.27742188869430     
  0.519496259328870       0.591571664825707        4.48080552795718     
   7.23291453471442        3.62551884142065        5.19643348215253     
   5.42245308152129        7.25631195601825        3.15812991378889     
   4.43262273837109        4.53324583855238        4.86743877493085     
   2.82859690204326        7.23033443257298        4.66655453096328     
  0.457631823315086        6.40008996764960        2.97415533330166     
   1.50337125467672        5.04553089923149        5.18470070528087     
   7.35519200355207        6.99725801590727        5.49119129890045     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.465832001391     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.268409677279059      -0.527535932318009      -0.514601317195764     
  -1.18256496691034      -0.745504746990656       0.833883446490738     
  -1.13567538756475      -0.674186244733711      -0.719303374188690     
  0.257759704486312       0.551437848294454       0.791682803306405     
  -1.35777011665689        1.37442758256866      -0.124387278007753     
 -0.202905946384075      -0.718570814886347       0.176421882577287     
 -0.124745992147846       0.129266163197323       0.874287465989462     
 -5.697248820227168E-002 -0.163107337452733        1.65674421706965     
 -0.109942830563134        1.16519686435850      -0.232669849170237     
 -0.409104902909606       0.455957436047087      -0.768046052946421     
  9.562871787994071E-002 -0.424700026131347      -0.590787110251404     
  0.611202108176895       0.427479428961315       0.550735870350368     
  0.909785384707746       -1.12899840550538       0.595711414989055     
   1.75761060300009       0.226463454726611      -0.126233507456438     
 -0.115259135882285       0.428958700223734       0.919400115814343     
  0.197203221686177       -1.13460378072944       9.587670493962186E-002
  0.254860460557029      -0.418386398640871       0.229917271565758     
 -0.281094016508275      -0.982187062630980       0.177903270894045     
 -0.693736550743565      -0.469021422634818      -0.449511364409690     
  0.852364395946206      -0.122791453872223        2.66824794850280     
 -0.291744690979486       0.422783259266695       0.252235069420833     
  0.110525993291185       -1.62149110717350       -1.21236313107684     
  0.725175410964032        1.01696392642716       0.898426896303815     
 -0.467564068579999       0.498763146735290      -0.812098236859709     
 -0.356221815576941       1.547896313869962E-002  0.149108492570947     
 -0.556283519478722       0.384359145772971      -0.735285359335200     
 -0.135930302195819       0.171111309527285       0.817944616230821     
 -0.138925594483138      -0.821206863568124       0.928415683510720     
  0.670401618686910       0.305834015983440       -1.63601320168917     
 -0.656960047305825        1.22703782319719       5.465063628366661E-002
  0.150424118929946      -0.461485074754068      -0.276854166501166     
 -0.588188043208762      -0.528271910252193       -1.16769555263962     
  0.422926848838977       4.880851020965788E-002  0.277417256006625     
 -0.681158960869494       0.143662151872241       -2.09778316329245     
  3.400787316100475E-002  0.177347461332335      -0.771101119212134     
  0.629458758144085        1.75044089210261      -0.224379692742820     
   1.27171009299508       0.209102932935694      -0.487441913939240     
   1.66000565056148        1.23231981504407      -0.973055958103588     
 -0.353660338771012      -0.659485806099695       0.332875141502281     
  -1.01469788008387      -0.724232594490014       0.633389272921875     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.1297072942094       -20.1897617117809        2.68887466726368     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.9043425188693        2.03085228674250       -10.5402957350448     
**************************************************
     Configuration num.    789
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.927735305842206E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.23927875821991       0.520458942508725       0.499342996203037     
  3.646182426670692E-002   8.26813381987209      -5.054744060993670E-002
 -2.724731283369079E-002 -2.978161826273282E-002   7.83521345931857     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.18981556341739       0.633621882306064        7.08248191707816     
   7.31476553931763       0.834951415077151        7.31933785119428     
   3.10040130435351        4.79148883669412        7.03909374590833     
   3.16463546591260       0.733658422767705        3.03231701636375     
   7.22775108564265        4.93727531218694        7.29443516879660     
   7.37394755568147       0.841695184408073        3.30748606745272     
   3.13326659838804        5.03488991520629        3.27785089651664     
   7.33914471165612        5.25549821627869        3.51494673751710     
   5.34180201763790        3.02120292016704        1.22544455066819     
   1.05116773764923        2.85196798336358       0.899356177369688     
   5.42759316539447        7.20611289860771        1.14370929040704     
   1.44364933741186        6.95195460076094        1.11202937170205     
   5.33067691422666        3.05945925324401        5.16623864431831     
   1.13701420086457        2.56122282073358        4.91264798256367     
   5.18921028685132        7.32593989306304        5.27870533119172     
   1.16551284816290        6.74817219225253        5.16159992503927     
   5.39885557664593        3.39914121166282        7.22552436503591     
   5.04554730679117       0.701459987714339       0.856707669171792     
   3.42971290009064        3.23926919248661       0.730690970652130     
  0.992703133660790        2.37817242943505        6.71229001925749     
   1.60715575789720       0.839724759705357        1.15842600588979     
   7.22917756044585        2.53974843322836        1.46559028246199     
   4.57618598675898        6.96051357680388        6.99345769253882     
   6.07502675183565        5.39004370587713        1.36052862476986     
   3.32898891014270        6.85318045287371        1.53623428297808     
   1.64906541264569        6.93243155968197        6.98930677151191     
  0.643527653565522        4.60952273014833       0.802233384778757     
   7.77589545070184        7.68227494283306        1.25074562140747     
   5.18195659786686        2.77945132980074        3.28446544599663     
   5.71657615172885       0.826846969220793        5.51463870900493     
   3.03381140678884        2.04447652864854        4.85220081883900     
   1.35039069374409        3.21746408969758        2.97725696985934     
  0.494581210138760       0.598937110324379        4.81906633237414     
   7.49006736471430        3.43025180476021        5.20367172188748     
   5.73629322531812        7.37328509081874        3.38170723274833     
   4.80087712159500        4.83151454974285        4.98035500676340     
   3.25877713546636        7.00725769722937        4.73544886111214     
  0.989786955410260        6.52660093391059        3.19895669474132     
   1.47759747222535        4.62365215131217        5.21512576833283     
   7.49497035467134        6.87541223829102        5.79809848965400     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.287137920313     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.635845580660423       0.704042985117208      -0.214892727612498     
  0.683981677678406        1.03881652818197      -0.308252872690376     
  0.428042530998303        1.04655371441447      -0.778731204699528     
  0.549440008858915       0.108043173593804      -1.307661992631942E-002
   1.40114851210019       0.381628472459937      -0.495795850778482     
 -0.377716077705515       0.597375272403083       0.592503778977977     
 -0.475333127996603      -0.531169107933778      -0.185354155629703     
   1.00311764150434       0.224886016360110      -0.678307287271633     
 -0.340898482745628      -0.458960868805349        1.03326833128104     
  0.786038854185168       -2.25252120671836        1.39444104591997     
 -5.449144852719503E-002  -1.58072942902162       0.784969278396411     
  -1.42016343925179      -0.324967173173585       0.159640205407360     
  0.228434962809723       -1.47915428848177       0.166054731340269     
 -0.249064390761593       0.682278663276675       -1.58836799763354     
  0.115575542327259       -1.47339079832736       -1.64799095395894     
  0.360687992228534      -0.148643929604592       -1.61167326182505     
  0.675912638409755      -0.359514390821744       -1.52640068728337     
 -0.214452596594605        1.41770030059061       0.406115779312232     
 -0.403199763362122      -0.453092552402430        1.59410147495110     
 -8.034056682973863E-002  3.658527479104879E-003   2.13828019827775     
  0.168351154026257       0.310180655651464       0.551531068897261     
 -0.214653031578016       0.308217574865994      -0.327504112045034     
   1.10219074043568      -0.668163418424008       0.561694357068747     
  -1.09772811259232      -0.174565267201699       0.773228282250356     
  9.529405713575650E-002 -0.711436458468269       0.318374326079369     
  0.174027996224115       0.370149382273277       8.563809562094939E-002
  0.392023802310463       0.762792625742509      -0.413059186733697     
  -1.24041791586554       0.382193042867124       0.333514556618614     
 -4.239706349012264E-002 -0.204602739801292       -1.22744858527915     
 -0.229037208451286        1.76940442598003       0.395156455623385     
 -0.354520681335816       0.243884272717038        1.41503872897466     
 -0.175960261655250      -0.655802897927391      -0.382559145313092     
   1.10020468021072      -0.131085614331122      -0.549144836936368     
 -0.917880430555838       0.742766659552811      -0.202296719609288     
  4.147726212427456E-002 -3.866241456172843E-002  0.157932957869980     
  0.298762407259026       0.285892929119623       0.168944225332116     
 -0.874830640770066       0.799417857456551      -0.533155700741256     
 -0.170462161093942       0.146935262746191       -1.11407114432697     
  0.657831052288787      -0.240611301126130       0.338748439516638     
 -0.726056640560266      -0.406077547045575       0.454372127636907     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -56.6913726210055       -52.7134352189794       -33.2333189320252     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.5867499667434        13.1157507339857       -32.9115000727573     
**************************************************
     Configuration num.    790
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.927735305842206E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.23484095396383       0.510055337788528       0.490544579639246     
  3.640922433501579E-002   8.25785873540972      -4.837890325724449E-002
 -2.718237252369222E-002 -2.971063777618177E-002   7.81653928054497     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.19007701635734       0.626907638292100        7.06378813357972     
   7.30835030982927       0.835429511020749        7.32200050974426     
   3.08997491594167        4.77629152601056        7.01249574216656     
   3.18123525991869       0.749780327152506        3.03259251395505     
   7.21583468158223        4.91309478985708        7.27019284384909     
   7.38021356274407       0.850096798660373        3.30729566224231     
   3.13453539996022        5.02066539905268        3.27663101252558     
   7.34514696914286        5.23292806491088        3.50241081160933     
   5.34220973972535        3.01499925152294        1.18200901955673     
   1.02630067505896        2.83499894421670       0.921693764103940     
   5.36757280351360        7.16756006284906        1.13921369576016     
   1.46278468977433        6.94880676371665        1.11019636160920     
   5.38075295545679        3.06546593063474        5.11993178121946     
   1.13315937598478        2.54376978426672        4.88213685222483     
   5.21202027456467        7.30921599658884        5.25190972792496     
   1.12314407810245        6.72873781909371        5.16675505766791     
   5.38661778743259        3.40355564632464        7.19121935873899     
   5.07341901254765       0.709711354277627       0.839256930847962     
   3.45743052879969        3.25709560311401       0.733678884696076     
   1.04811291974331        2.34839553073949        6.71675854764768     
   1.60851814536986       0.806756591843503        1.13683558754813     
   7.24435459970322        2.43654059678630        1.43789966284102     
   4.56327522947783        6.92312416185495        6.96482401340347     
   6.10162301308136        5.37877331510168        1.37041680393772     
   3.28627829208196        6.82968217678986        1.53117473020890     
   1.69463576266231        6.91115121237723        6.99657009801835     
  0.612868611422780        4.59840370811665       0.780366908044569     
   7.77526566480885        7.66629693011450        1.28728040329333     
   5.16759237880401        2.82808564147251        3.27929514571869     
   5.73325497008018       0.787036768892839        5.42170936786144     
   3.03299462600111        2.04666061921714        4.83128405797266     
   1.39183606126200        3.27357321987758        2.96981132886043     
  0.479908282479980       0.557333220708548        4.78013682574350     
   7.50985640960473        3.43754195679852        5.21387998492163     
   5.75734445663013        7.34066011532401        3.34738457541084     
   4.82503746708293        4.81009417327840        4.95271727199427     
   3.29344371945869        6.99658085604073        4.73133045693801     
  0.966327944739860        6.47255724958864        3.12686065859953     
   1.53708274952049        4.66387801658406        5.20326243187545     
   7.47212582679707        6.83683045412369        5.78752842967242     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.008737067976     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.686337301762808       0.703346316140877      -0.409459663896055     
  0.723335489181059       0.669764528931524      -0.270632155401938     
  0.422898087828484        1.12390301648523      -0.849480252436088     
  0.553687757338997      -6.541509528758596E-002  4.748074606627354E-003
   1.53709309881626       0.681128536791952      -0.416697544937984     
 -0.457110833594043      -2.226533068840188E-002  0.318960444976924     
 -0.443628994785020      -0.426071184810304      -0.232967725745061     
  0.991887844096541       0.690803259050521      -0.895881606314626     
 -0.353792475841759      -0.527586065515996        1.44900889376741     
  0.949462546210848       -2.04044708218112       0.983710198755243     
  0.342251343764422       -1.31700890671879       0.729235925031772     
  -2.38810916038702      -0.425318779661221       0.258214182183244     
 -0.169748839507067       -1.37559842934387       0.411596996262207     
  0.326796064771753       0.713061477119595       -1.01224733875384     
 -0.178699767263953       -2.00482739258075       -1.70884388073718     
  0.780945043738603      -0.168761560834837       -1.89023405525086     
  0.813280561566013      -0.516054767971551       -1.84863855856501     
 -0.410296696667844        1.01327130880016       0.379127809944544     
 -0.383695428682098      -0.679422049833542        1.82922113929858     
 -0.190073104731004       8.566038362505760E-002   1.73341863699219     
  0.301671857629917       0.589864569858696       0.836178840360534     
 -0.473162249639013       0.890957767307899      -0.314421882760840     
   1.33012749098535      -0.492474533655581       0.830824696963255     
  -1.41336818446660      -0.286885565717313       0.611609403887475     
  0.725202959610150      -0.622595767234343       0.392530315747776     
 -0.104029846086935       0.426877804365407       1.777517106007069E-002
  0.474318435499130       0.427330533520966      -0.390032375312230     
 -0.788437845420447       0.493344329149437      -9.674775777884140E-002
  0.151178105386001      -0.367765096429889       -1.42702976306339     
  3.614454647216502E-002   2.62452802871483       0.729692473098330     
 -0.345389922642544       0.136777636678216        1.33304726626284     
 -0.521819905589130       -1.07035204746284      -0.477961793114400     
   1.18411348445222      -0.242773465727319      -0.211408476733786     
  -1.10857650684877       0.510773937150545      -0.342972898198743     
 -0.159479055566351      -6.228107724329131E-002  0.163565544752998     
  0.421505087580360       0.263467847864572       0.324808519860047     
 -0.984567417045391       0.892748009380017      -0.724168034810635     
  1.057206346231549E-002  0.339746731897824      -0.601523561450093     
  0.260162805903956      -0.100270931006324       0.346881464093343     
 -0.795343101088758      -0.463550800714334       0.431503053619766     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.9464911712134       -40.5289519456410       -26.1406099034104     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.8388727892910        13.6484097061628       -30.7239588822111     
